カーボンナノチューブのラマンスペクトルバンドの...

2000年度卒業論文

カーボンナノチューブのラマンスペクトルDバンドの起源

電気通信大学電子工学科電子デバイス工学講座

9510148 北條太朗

指導教官齋藤理一郎助教授

提出日平成 13年 2月 8日

謝辞

本研究を進めるにあたって多大な御指導御助言を頂きました電気通信大学電子工

学科齊藤理一郎助教授に心より御礼を申し上げます

また本研究の基礎となる研究を行い数々の有益なプログラムを開発して下さっ

ていた竹谷隆夫さんに感謝致します

また本研究に数々の有益な御助言を頂いた木村忠正教授湯郷成美助教授

一色秀夫助手に深謝を申しあげます

最後に木村齋藤湯郷研究室の大学院生卒研生の方々事務業務を担当して頂

いた山本純子さんに感謝致します

平成 13年 2月 8日

北條大朗

目次

1 序論 1

11 背景 1

12 カーボンナノチューブの歴史 2

13 カーボンナノチューブの分子構造 2

131 カーボンナノチューブの種類 2

132 カイラルベクトルカイラル角 (螺旋度) 4

133 並進ベクトル 5

134 対称ベクトル R 6

14 カーボンナノチューブの電子物性 6

15 カーボンナノチューブのフォノン分散関係 7

16 ラマン分光の基礎 7

161 ラマン効果の発見 7

162 レイリー散乱とラマン散乱 7

163 ラマン散乱の原理 10

164 炭素材料のラマンスペクトル 11

17 単層カーボンナノチューブ (SWCN)のラマン強度の実験 12

18 目的 14

2 方法 15

21 プログラム開発の為の計算方法 15

211 フォノン分散関係を求める運動方程式 15

212 チューブのフォノン分散関係 16

213 カーボンナノチューブのラマン強度 18

22 プログラムについて 21

221 既存のプログラムの説明 21

1

222 プログラムの問題点と改良点 23

223 ユニットセル単位で計算することによる問題点改良点 24

3 結果考察 26

31 カーボンナノチューブのラマンスペクトル 26

311 ユニットセル内に格子欠陥 1個が存在するチューブ 26

312 ユニットセル内に格子欠陥が複数存在するチューブ 41

32 Dバンドでのチューブの振動 50

4 結論及び今後への提言 55

A プログラムソース 58

A1 欠陥が存在するチューブの最近接情報データを得るプログラム 58

A2 欠陥が存在するチューブのフォノン分散関係を求めるプログラム 62

A3 ユニットセルを任意倍するプログラム 82

2

第 1 章

序論

この章では本研究に至るまでの背景からカーボンナノチューブについての基本的

な知識ラマン効果の基礎本研究の目的を述べる

カーボンナノチューブの基礎知識について詳しい解説はカーボンナノチューブの

基礎 (齋藤弥八坂東俊治共著コロナ社) [1]を参照願いたい

欧文での専門書としては Physical Properties of Carbon Nanotubes (RSaito

Gene Dresslhaus and MSDresselhaus 共著 Imperial College Pres)[2]が出版され

ている

ラマン効果についての詳しい解説はラマン分光学入門 (北川禎三 Anthony TTu

共著科学同人)[3]やラマン分光法 (浜口宏夫平川暁子共編学会出版センター)[4]

等の参考書が出版されている

11 背景

本研究の対象としているカーボンナノチューブとはグラファイトの一層 (グラフィ

ン)を丸めて作られた円筒形の物質である全て炭素原子でできた円筒形の１次元物

質は直径 05nmから 10nm程度長さ 1m 程度の極めて微小な結晶で螺旋構造と

いう特殊な構造を持つその巻き方によってさまざまな螺旋度や半径を持つチューブ

ができる

1997年 A M Rao[6]らによってレーザーアブレーションの方法を用い ropeと

呼ばれる螺旋度 (1010)の単層カーボンナノチューブ (SWNT)からなる結晶が生成さ

れラマン強度の実験の論文 [6]が報告がされたまた H Kataura[10]らによる螺

旋度を持つ SWNTのラマン強度の実験も報告されたその後 R Saitou T Takeya[7]

らにより種々のカーボンナノチューブについて理論的解析がなされたしかし実験

1

第 1 章序論 2

値に現れるDバンドと呼ばれる 1350cm1付近のラマンスペクトルが理論値では現れ

ていないDバンドの帰属については現在でも統一的な解釈は得られていないのだが

チューブの格子欠陥が原因であろうと推論されているそこで実際に格子欠陥のあ

るチューブのラマンスペクトルを計算してみて 1350cm1付近にラマンスペクトルが

現れるのかを確認する必要がある

12 カーボンナノチューブの歴史

1985年にダイヤモンドグラファイトに次ぐ炭素の第 3の同素体としてサッカーボー

ル形分子 C60が発見されるその後 C60を代表とする偶数個の炭素原子からなる閉

殻構造を有する中空籠形の分子フラーレンの研究は進められた 1991年に NEC基

礎研究所の飯島らのグループはカーボンナノチューブの存在をアーク放電の陰極堆積

物の中に見いだした当時アーク放電によって得られた煤の中には C60等が入って

いたので煤こそ価値のあるものであったほとんどのフラーレン研究者は C60の生

成に熱中していたため陰極堆積物には関心がなかったしかし飯島は煤の回収後に

残されていた堆積物に注目しこれを電子顕微鏡で調べることにより多層ナノチュー

ブを発見しその重要性を指摘したのであるこの 1枚の TEM(透過電子顕微鏡)写

真発表から新しい炭素の研究は次第にフラーレンからナノチューブに向けられるこ

とになる 1993年 Niや Co触媒を用いた単層ナノチューブを NECと IBMのグルー

プが同時報告 1996年ライス大グループがレーザー蒸発法で単層ナノチューブを高

集率化 1999年には CVD(化学蒸着法)による合成とナノチューブの生成法は確実

に展開している

13 カーボンナノチューブの分子構造

131 カーボンナノチューブの種類

カーボンナノチューブはフラーレンの拡大解釈されたものと考えられ形状はグ

ラファイト平面を丸めて円筒形にしたものであるその巻き方によってさまざまな半

径螺旋度を持つナノチューブができるカーボンナノチューブの種類として図 11の

(a)単層カーボンナノチューブ (SWNT)(六員環のみが存在)

(b)多層カーボンナノチューブ (MWNT)(六員環のみが存在図は 2重のチューブ)

(c)フラーレン内包チューブ (図は C60を 5個内包したチューブ)

第 1 章序論 3

(d)直径の異なる円筒形チューブをつないだもの (六員環だけでなく五七員環が存在)

があげられるまた実験で生成されるナノチューブの多くは (e)の様に端にキャッ

プ (六五員環が存在)をもっている

(a)単層ナノチューブ (b)多層ナノチューブ

(c)フラーレン内包チューブ (d)異なる径のチューブを組み合わせたナノチューブ

(e)キャップをもつナノチューブ

図 11カーボンナノチューブの種類

第 1 章序論 4

132 カイラルベクトルカイラル角 (螺旋度)

a

a2

1

C h

C h

T

θO

C

A

B

(a)

(b)

=(nm)

O

D

EFθ

図 12カーボンナノチューブの展開図 (竹谷氏修士論文 (1997)[8]より引用)

図 12にカーボンナノチューブの展開図を示すまずチューブの構造を理解する

上で必要なものとしてカイラルベクトルがあげられる図 12に示す通りカイラル

ベクトルとは円筒面の展開図においてチューブの赤道 (即ち円周)に相当するものであ

るOB と AC をつなげることによって円筒型チューブができるまたグラファイト

の基本格子ベクトル a1a2を用いて

Ch = na1 +ma2 = (nm) (nmは整数 0 lt jmj lt n) (11)

で表される a1a2ベクトルの大きさは炭素原子距離 accが 1412Åであることよ

り a=ja1j=ja2j=p3accであるまたチューブの円周の長さ L即ち jChjは図 1(a)

より求められる例えば jChj = (nm)とするとOF = naFD = am 6 EFD =

π=3また FE = a m=2 ED =p3am=2より次式で表される

jChj = L =pOE2 + ED2 = a

pn2 +m2 + nm (12)

第 1 章序論 5

よってチューブの直径 dt は dt =L

π で与えられる

次に a1と jChjのなす角をカイラル角 thetaとよぶ六角形の対称性より 23π以

上 23π以下の範囲で定義でき図 12(b)を見て tan(θ) = ED=OE より次式で

表される

θ = tan1p3m

2n+m(13)

ここで図 12(b)でのチューブの展開図上でOBとACをくっつけることによって

円筒型のチューブができるこの円筒型の中でもカイラルベクトルCh = (n 0)の

ものを zigzag型Ch = (n n)のものを arm-chair型とよぶまたこの時のカイラル

角θはそれぞれplusmn30度 0度である

図 13arm-chair型 (左)と zigzag型 (右)

133 並進ベクトル

図 12(b)でOからChに垂直な方向に伸ばしていきOと最初に等価な格子点をB

とおくOBを並進ベクトルTとよぶTは a1 a2を用いて次式で表される

T = t1a1 + t2a2 = (t1 t2)(ただしt1 t2は互いに素) (14)

ここで t1t2はChと Tは垂直なことをもちいて内積の関係ChTから以下のよ

うに表される

t1 =2m+ n

dR t2 =

2n+m

dR(dRは(2m+ n)と(2n+m)の最大公約数) (15)

で表される

チューブのユニットセルは図 12(b)でChと Tからなる長方形OABCであるこの

ユニットセル内の六員環の数N は面積 jChtimesTjを六員環 1個の面積 (ja1timesa2j)で割

ると求められ次式のようになる

N = 2(n2 +m2 + nm)

dR(16)

これよりチューブのユニットセル内の炭素原子の数は 2N となる

第 1 章序論 6

134 対称ベクトル R

図 12(b)の格子点 Oから出発してユニットセル内のN 個の格子点 (原子)をとるベ

クトルを対象ベクトルRとよぶ Rは次式で表される

R = pa1 + qa2 = (p q) (ただしp qは互いに素) (17)

ここで pqは t1t2を用いて次式で定義できる

t1q t2p = 1 (0 lt mp nq lt N ) (18)

14 カーボンナノチューブの電子物性

図 14はナノチューブの螺旋度と電気的性質及びユニットセル内の原子数の関

係を表すものである (nm)はナノチューブの螺旋度 (カイラルベクトル)その下

の数がユニットセル内の原子数を示しているまた各螺旋度において白丸は金属的

性質黒丸は半導体的性質を示している

(171)

(1110) (1210)

48 52 56 60 64 68

364964844244628532

5841036152796344196

125237298886884652556

1204536316208724104

2603681036916268140604

6321132168892392228

1964121108988292772

134830436448886832

14684441204108436

40

(119)

(128)

(137)

(146)

(99)

(118)

(127)

(136)

(145)

(154)

(109)

(108)

(117)

(126)

(135)

(88)

(144)

(153)

(162)

(116)

(115)

(114)

(113)

(125)

(124)

(123)

(122)

(107)

(106)

(105)

(104)

(98)

(97)

(96)

(134)

(133)

(132)

(131)

(130)

(143)

(142)

(141)

(140)

(152)

(151)

(150)

(161)

(160) (170)

(1010)

(112)

(121)

(120)

(155)

(163)

(147)

(139)(129)

zigzag

(111)

(103)

(95)

(87)

(138)

676

1324 728

1228

metal semiconductor

armchair

図 14 チューブのの電子物性 (竹谷氏修士論文 (1997)[8]より引用)

図 14の様にナノチューブは螺旋度により電子状態が変化する又図の右方に進

むにつれ径は大きくなっている

第 1 章序論 7

15 カーボンナノチューブのフォノン分散関係

まずカーボンナノチューブのラマン強度を求めるためにはフォノン分散関係を求

めなければならないナノチューブのフォノン分散関係を求める方法として R Saitou

T Takeya[7] [8]らが用いたチューブの座標を直接使い 3次元の力のテンソルを定義す

ることによってフォノン分散関係を求める方法を使用する

16 ラマン分光の基礎

161 ラマン効果の発見

ラマン効果は 1928年にカルカッタのインド科学振興協会の研究所においてChan-

drasekhara Venkata Ramanと共同研究者の KSKrishnanによって発見された 1923

年には CVRaman の研究グループは日光を光源とした水の光散乱を調べていて

散乱光の中に入射光の波長と異なる散乱光が存在することを確認していたしかし

その原因が本当に試料分子に起因する 2次散乱であること種々の化合物や相でみら

れる普遍的な現象であること入射光と 2次散乱光の振動数の差が赤外線の吸収で観

測されている分子振動数に対応することを明らかにするために約 5年間を費やした

初期の実験では太陽光を望遠鏡で集光しフィルターを通して試料に入射 2次散

乱光を直接あるいは別のフィルターを通して視認するというきわめて簡単な方法がと

られていたが研究の進展とともに水銀灯を光源とし散乱光のスペクトルを分光

写真機で観測するようになった 1928年A New Type of Secondary Radiation[9]

と題するラマン散乱に関する最初の報文を雑誌Natureにて発表したこの大発見で

Ramanは 1930年度ノーベル物理学賞を受賞したのである

162 レイリー散乱とラマン散乱

単一の振動数 iを持つレーザー光を物質に照射し入射方向と異なる方向に散乱さ

れてくる微弱な光を分光器を通して観測すると図 15のようなスペクトルが得られる

ここにみられる散乱光のスペクトル線の振動数を整理すると i i 1 i 2の

ような関係が成立することが分かる入射光と同じ振動数を与える光散乱をレイリー

散乱 (Rayleigh scattering) i R (R gt 0)を与える光散乱をラマン散乱 (Raman

scattering)と呼ぶラマン散乱のうち i r の振動数をもつ成分をストークス (Stokes)

散乱 i + Rの成分をアンチストークス (anti-Stokes)散乱と呼んで区別する入射

第 1 章序論 8

光とラマン散乱光の振動差Rをラマンシフト (Raman shift)というラマンシフト

は物質に固有であり物質の種々の運動状態に対応するエネルギー準位に関係づけら

れる量である

光の量子論では振動数を持つ光は Einstein の関係式

E = h (19)

で与えられるエネルギー E を持つフォトン (photon)の集合とみなされるここで h

は Plank の定数であるこのような見方をすると入射フォトンと物質との衝突過程

と考えることができる射フォトンと物質との弾性衝突による散乱がレイリー散乱

非弾性衝突による散乱がラマン散乱であるストークス散乱では入射フォトンのエ

ネルギー hiと散乱フォトンのエネルギー h(i R)の差すなわち hR だけのエネ

ルギーが衝突の際に物質に与えられるアンチストークス散乱では逆に hRのエネ

ルギーが物質から奪われる

ラマン散乱の過程で授受されるエネルギーは物質を散乱の起る前の状態 (始状態)

から後の状態 (終状態)へ遷移させるのに必要なエネルギー (遷移エネルギー)に等し

い図 16の物質の 2準位モデルを使って考えようここでは物質はエネルギー Ea

および Eb(Ea lt Eb)をもつ 2つのエネルギー準位としてモデル化されているストー

クス散乱では最初準位 Eaにあった物質が hi の入射フォトンが h(i R)の

フォトンに変換されるのに伴って準位 Eb へ遷移する散乱の前後でのエネルギー

保存から

hR = Eb Ea (110)

の関係が成立しなければならないこれがラマンシフトを物質のエネルギー準位と関

係づける基本式であるアンチストークス散乱では物質は始め Eb の準位にあり入

射フォトンとの衝突により Eaの準位へ遷移するラマンシフトは式で Eaと Ebを入

れ替えた式で与えられしたがって負の値をとることがわかる

第 1 章序論 9

図 15 Ar+レザー 4880nm 発振線で励起した液体四塩化炭素のラマンスペクトル写

真 (右側)と対応するスペクトル (ラマン分光法 [4]より引用)

図 16 物質の 2準位モデルとラマン散乱 (上)ストークスラマン散乱 (下)アンチ

ストークスラマン散乱

第 1 章序論 10

163 ラマン散乱の原理

次にラマン強度を求める式について説明する図 17のように分子に光を当てる

とする

Eo

i

図 17ラマン散乱摸式図 (竹谷氏修士論文 (1997)[8]より引用)

光は電磁波であるから入射光の電場をEiその単位ベクトル eiを振動数を iと

置くと電場は式 (111)のように書ける

Ei = Ei0ei cos 2it (111)

分子に電場がかかると分子の電荷分布に僅かな変化が起き双極子モーメントPが

誘起されるこの現象を分極と呼ぶ電場が十分に弱いときには誘起双極子モーメ

ントPは電場に比例するので Pは式 (112)のように書けを分極率テンソルと

呼ぶ

P = Ei (112)

分子は通常振動しておりその振動数を r とするとも振動数 r で周期的に

変化する成分を持ち式 (113)のように書ける

= 0 + 1 cos 2rt (113)

式 (111)と式 (113)を式 (112)に代入すれば入射電磁波によって誘起される双極

子モーメントPが求まり式 (114)のようになる

P = Ei00ei cos 2it

+1

2Ei01ei cos 2(i r)t

+1

2Ei01ei cos 2(i + r)t (114)

第 1 章序論 11

式 (114)を見ると振動数 iで周期的に変化する成分の他に振動数 i r や

i+r で周期的に変化する成分があることが分かる周期的に変化する成分を持つ双

極子モーメントはその振動数と同じ振動数の電磁波を放射するしたがって入射電

磁波によって誘起される双極子モーメントPによって振動数 i ir i+r

を持つ電磁波が放射されるすなわち式 (114)第 1項がレイリー散乱第 2項がラ

マン散乱 (ストークス)第 3項がラマン散乱 (アンチストークス)に相当する

164 炭素材料のラマンスペクトル

参考文献に挙げているラマン分光法より炭素材料のラマンスペクトルについて書か

れている部分について簡単に紹介する尚この本が出版された 1988年にはまだ

カーボンナノチューブは発見されていない以下引用文である

「炭素材料の評価にはラマン分光法がきわめて有効であり他の手法では得られない

内部構造に関する情報が得られる図に示すように結晶性の高いグラファイトでは

1585cm1 付近に 1本のラマンバンドが観測される結晶性が低下するにつれて 1355cm1

付近に新たなラマンバンドが現れ試料中の未組織炭素量の増加とともに相対強度増

大することが知られている 1355cm1のバンドの帰属については現在でも統一的な

解釈は得られていないが相対強度やバンド幅は炭素繊維をはじめとする炭素材料の

微細構造の評価に用いられている」

図 18 カーボン材料のラマンスペクトル (a)HOPG(highly oriented pyrolytic graphite

高結晶性熱分解グラファイト) (b)熱分解カーボン (c)グラッシーカーボン (d)ア

モルファスカーボン (ラマン分光法 [4]より引用)

第 1 章序論 12

17 単層カーボンナノチューブ (SWCN)のラマン強度の実験

図 19A M Rao[6]らのラマン強度の実験値 (一番上)と理論的解析

A M Rao[6]らによって螺旋度 (1010)の単層カーボンナノチューブ (SWCN)のラ

マン強度の実験の論文 [6]が 1997年報告された (図 19)しかしながらこの論文

の中では arm-chair型といわれる螺旋度のないナノチューブの解析しかしていない

ラマン強度の実験において試料であるロープ状単層カーボンナノチューブ (SWCN)は

金属の触媒入りカーボンロッド用いてレーザー蒸発法で得ることができる

A Thess[11]らのグループは NiCo螺触媒入りカーボンロッドを使い電気炉内ダ

ブルレーザー蒸発法で螺旋度 (1010)の SWCNを非常に高い収率で得ることに成功

した一方では H Kataura [10]らによって螺旋度を持つ SWCNも得られている

彼らは NiCoの触媒入りカーボンロッドを使いシングルレーザー蒸発法を用いて

Thess[11]らのグループには収率では及ばないものの同じ直径であるが螺旋度に

第 1 章序論 13

は変化があるものが得られているしかしながら生成される SWCNの螺旋度や半

径は非常に狭い分布にあるので成長温度などの成長条件に敏感である例えばカー

ボンロッドの重さに対して触媒である NiCoを 12としカーボンロッドを 500Torr

の Arガスフロー中で温度 1190deg C に保ち生成したロープは直径が 10-14nmである

のに対して触媒を PhPdを 24とし 500T orrの Arガスフロー中で温度 1100deg

C の場合生成したロープは直径が 08-10nmである

図 19に A M Rao[6]による励起光源が 5145nmである Ar+レーザーを用いて

螺旋度 (1010)の単相カーボンナノチューブのラマン強度の実験と理論解析結果 [6]

を示す一番上がラマン強度実験でありその下からそれぞれ順に螺旋度 (1111)

(1010) (99) (88)の同じ螺旋度を持つ半径の違うナノチューブの理論値を示して

いる

群論の予想より螺旋度があるものないもののラマン活性モードはそれぞれ 16 15

個あることがわかっている図 19の実験値 [6]より 15個のラマンスペクトルがあ

ることがわかる実験値において 1526から 1606cm1付近のピークはGバンド

(graphite band)と呼ばれグラファイトシートの振動モードに対応するものである

高周波数領域にラマン活性周波数は図 19を見てわかるように半径依存性が見られ

ない

図 19実験値で見られる 1347cm1の強度であるが図 19の理論値 [6]と比べてわ

かるように理論値には表れていないこれはDバンド (disorder band)と呼ばれナノ

チューブの格子欠陥に起因すると言われている今回は特にこのD バンドに注目

して理論計算を行っている

一方 186cm1の付近のモードは単相カーボンナノチューブ (SWCN)固有のモー

ドである A1g(ブリージングモード)であるまたこの A1g はカーボンロッド中の

NiCoの濃度変える等作成条件を変えると系統的にスペクトルが変化することが H Kataura

らによって報告 [10]されている例えば励起光源が 488 nmである Ar+を用いた場

合 162 182cm1 にラマンスペクトルが得られるが励起光源が 5145nmにすると

162cm1 のスペクトルは消え 182cm1のピークは 185cm1 へシフト化するさ

らに他の発振器を使って A1g モードのラマン強度を測定するとわずかな波長の変

化に対してスペクトルは大幅な変化することが観測されると報告しているこれ

らの共鳴効果は SWCNの電子の状態密度のシャープな振動構造を反映して生じてい

ると思われる

第 1 章序論 14

図 19の理論値 [6]で表れている最も低い周波数にある E2g モードであるが 0cm1

付近のレイリー散乱のために実験値には表れていない

18 目的

実験値に現れるDバンドと呼ばれる 1350cm1付近のラマンスペクトルについて

どのようなカーボンナノチューブで現れるのかを考える実際には竹谷氏 [8]が開

発したカーボンナノチューブのラマンスペクトルを計算するプログラムを改良して格

子欠陥のあるナノチューブのラマン強度を求められるようにし本当にDバンドが格

子欠陥に因るバンドであるかどうかを調べる

第 2 章

方法

この章では最初に竹谷氏 [8]がプログラムを開発する際に使用した計算方法を述べ

る詳しくは 1997年度竹谷隆夫修士論文 [8]もしくは Physical Properties of

Carbon Nanotubes[2]を参照して頂きたい次に今回の実験のためにプログラムを

どのように改良開発したのかまたそのプログラムの使用方法を述べる

21 プログラム開発の為の計算方法

211 フォノン分散関係を求める運動方程式

まずフォノン分散関係を求めるためにユニットセル内の N個の炭素原子の運動

方程式

Miui =Xj

K(ij)(uj ui) (i = 1 N) (21)

を解くここでMi は原子の質量 uj = (xi yi zi) ui = (xi x yi zi)は i j 番目の

それぞれの原子の位置座標K(ij) は i番目の j 番目原子に対する 3times 3の力のテン

ソルであるまた式 (21)は i番目の原子に対して第 1近接から第 n近接までの j

番目の原子の和をとり nの数が多ければ多いほどより現実的な分散関係を得るこ

とができる今回のプログラムでは第 4近接まで計算している

周期的構造において力学的マトリックスの要素は力のテンソルK(ij) と位相因

子 eikRij になっているこの力学的マトリックスを用いてカーボンナノチューブ

のフォノン分散関係を求める

15

第 2 章方法 16

212 チューブのフォノン分散関係

3次元の力のテンソル

カーボンナノチューブのフォノン分散関係を求めるために直接表 2-1の力の定数

パラメーターを使いナノチューブの座標より 3次元の力のテンソルを求めを使い

フォノン分散関係を求める

Radial Tangential

(1)r

= 3650 (1)ti

= 2450 (1)to

= 982

(2)r

= 880 (2)ti

= 323 (2)to

= 040

(3)r

= 300 (3)ti

= 525 (3)to = 015

(4)r

= 192 (4)ti

= 229 (4)to

= 058表 2-1 力の定数パラメーター

表 2-1の単位は 104dyn=cmであり第 1近接から第 4近接までの力の定数のパラ

メータを示している

ナノチューブの単位胞内に 2N個の炭素原子がある時フォノン分散関係を解くた

めには 6Ntimes 6Nの力学的マトリックスを解けば良いここでナノチューブにはAB

の 2種類の同等な炭素原子しが存在するよって幾何学的に同等な 2種類の炭素原子

を今 AiBj(i j = 1 N)とするとこの 2種類の原子は各章 134の対称ベ

クトルRを用いて A1 B1原子を p1回作用させることによって求めることができ

る

A1Rp1

Ap and B1Rp1

Bp (p = 1 N) (22)

得られた力のテンソルに位相因子である exp ikzij を掛けることにより力学的

マトリックスを求めることができるここでzij はRijのチューブの波数方向 k

がナノチューブの軸方向であることより z(ナノチューブの軸方向)成分のみで良

い

1Dナノチューブの円筒面効果のための力の定数のパラメーターの補正

3次元カーボンナノチューブの分散関係は前節で用いた方法によって求めること

ができるしかし表 2-1の力の定数のパラメーターは平面グラファイトのパラメー

ターでありナノチューブの円筒面効果においては良く定義されたパラメーターでは

ない

第 2 章方法 17

G

Gu

u

図 21ナノチューブの円筒面効果 (竹谷氏修士論文 (1997)[8]より引用)

例えば図21においてナノチューブの回転モードのΓ点における各原子の振動方

向 (例えば uGu方向)はナノチューブの軸方向に垂直でかつ表面に平行である

ことが必要であるそしてこの回転モードの周波数 rot はΓ点において rot = 0

であることが物理的に必要とされるしかしながら表 2-1の力の定数のパラメー

ターを用いて章 212で用いた方法を使った場合例えば螺旋度 (1010)のナノチュー

ブではΓ点における回転モードの周波数 (1010)rot は

(1010)rot = 4cm1 となってし

まうしかしその他の 3つの音響モードはΓ点においては = 0cm1となる

今図 21において点線は最近接原子間のボンドを表しているここでこの 2原

子の各回転方向である uGuはボンド方向 (図点線)とナノチューブの軸方向で作

られる平面内にはないことがわかる

力の定数のパラメーター上にナノチューブの円筒面効果がはたらくことを調べこ

れがナノチューブのフォノン分散における周波数のオーダーが 103cm1 であるために

無視できない効果であることが分かる

そこで次に示す 2原子間の結合長に依存するよう力の定数を補正することによっ

てこの問題を解決した

ϕ

ϕ ϕ π6minusθyx

(b)(a) yz

x π6minusθcos( )π6minusθ

sin( )

z

cos( 2)

φ

φ

r

to

ti

φ

to

i j

2

φ

rφtiφ

to

φi

j

図 22 力の定数パラメーターの補正 (a)チューブ円筒面 (b)グラファイト平面

(竹谷氏修士論文 (1997)[8]より引用)

第 2 章方法 18

まず to(tangential out-of-plane)の成分について考える図 22 (a)において i番

目の原子における to の方向はナノチューブの表面 (曲線)に垂直かつ軸方向に垂

直でなければいけないしかしながら一方では i番目と j 番目の原子を考えた時

j 番目の原子は i番目の原子をナノチューブの軸の回りにだけ回転した原子であり

その時の to(tangential out-of-plane)の方向は 2原子間の結合方向 (太い直線)と垂

直となっておりナノチューブの表面に垂直とはなっていないこの 2つの方向の違

いは 2原子間の結合長に依存する角度 =2だけ違う従って i j2原子間の結合

に垂直な to(tangential out-of-plane)の成分の中でナノチューブの表面に垂直な動

径方向の成分は tocos(=2)でになってしまうよって 2Dグラファイトを丸めて

ナノチューブした時の to の成分の大きさが変化しないために以下の様な補正をす

る

0to= to + to

1 cos

2

(23)

式 (23)の補正は結合長やが増加するにつれて補正が大きくなることを表し

ている (注2Dグラファイトを丸めてチューブにした時結合長は短くなる)この

様にナノチューブの円曲表面に垂直でかつ動径方向の振動はチューブの結合長に

依存していることがわかる

次に r tiの補正であるが同様に z軸の回りに =2の回転によって変化する

y軸 (ボンド方向)の力の定数のパラメーターの要素のみを考えればいいので次式の補

正を得ることができる

0r= r + r cos

6

1 cos

2

(24)

0ti= ti + ti sin

6

1 cos

2

(25)

ここで rtitoは表2-1のパラメーターである

213 カーボンナノチューブのラマン強度

序論の 163 ラマン散乱の原理 (p9)で述べたように振動によって分極率の変化が

起きることによりラマン散乱が生じるしたがって分極率を求めればラマン強度の

計算を行なうことができるこの経験的な方法として結合分極近似を用いて計算を行

う

単位胞内にN 個の原子がある時結合分極近似は次式で表される

I0() L3S

3NXf=1

hn(f )i+ 1

f

X

0Pf

2

( f) (26)

第 2 章方法 19

ここで Lsはそれぞれ入射光散乱光の光の周波数であるまた 0

は入射光散乱光のそれぞれ単位分極ベクトルである L sはラマ

ンシフトである f は f番目のフォノンモードの周波数であり

hn(f )i = 1=(exp(hf=kBT ) 1)は温度 T = (kB)1で f番目のフォノンモー

ドの占有率を示している Pf は f 番目のモードの分極テンソルであり =

x y zである分極テンソル Pf は次式で与えられる

Pf =X`13

P

u13(`)

0

13(`jf) (13 = x y z ` = 1 N f = 1 3N ) (27)

ここで P は `番目の原子の 13 座標 ( u13(`))に関しての分極を表しているまた

13(`jf )は f番目のモードにおける `番目の原子の固有ベクトルを示す

式 (27)を計算するためにゼローオーダー近似を使うこの近似は結合分極パ

ラメータを k k(R) (R)の様な結合長 Rの関数とし結合と寄与しな

い原子 (第一近接原子のみ)の振動は無視できる近似であるよってこの近似に従う

と次式を得ることができる

P =1

2

X`B

(k(B) + 2(B)

3

)

+nk(B) (B)

o R(` B)R(`B)

R(` B)2

1

3

(28)

ここで Bは単位胞内において `番目の原子と結びついているボンドを示しR(`B)

は `番目の原子からボンド Bによって結合している `0

番目の原子へのベクトル

を示すR(` B) R(`B)はそれぞれR(`B)の成分の要素R(`B)の大き

さであるまた k(B)(B)はボンド Bに関してそれぞれ平行垂直方向の分

極率であるここで先ほど述べたように k(B)(B)は結合長 R(`B)の関

数とする

R(`B) = R0(` B) + u(`0) u(`) (29)

式 (27)の u13 に関するところはR(`B)を用いて次式の様に変形できる

u13(`)=XB

R(` B)

R(`B)

u13(`)=

XB

R(`B)

R13(`B)

R(`B) (210)

また次の関係式を使い `番目の原子と結び付くボンドの合計をとる

R(` B)

u13(`)= 13 (211)

第 2 章方法 20

R(`B)

u13(`)=X

R(`B)

R(`B)

R(`B)

u13(`)=

R(`B)

R13(`B)=

R13(`B)

R(`B) (212)

また式 (28) (210)よりP

u13(`)は次ぎの

u13

R(` B)

u13

R(`B)

u13の項

があることに注意して式 (210) (211) (212)を用いて Pf を求めることがで

きる

Pf = X`B

R0(`B) ~(`jf)

R0(` B)(

0k(B) + 20

(B)

3

+0k(B) 0

(B)

R0(`B)R0(`B)

R0(`B)2

1

3

)

+

k(B) (B)

R0(` B)

(R0(` B)(`jf )R0(`B)(`jf )

R0(`B)

R0(`B) ~(`jf)

R0(` B)

2R0(` B)R0(` B)

R0(`B)2

)

(213)

ここで

0k(B)

k(B)

R(`B) と 0

(B)

(B)

R(`B)は (214)

分極率パラメータの微分である今回 SWCNの分極率パラメータとして (d)のパ

ラメータ用いこの分極率パラメータと結合分極近似からラマン強度を計算している

表 2-2 結合長に寄与するナノチューブと関係する炭素クラスターの分極率パラメータ

Molecule Bond Lengths k + 2 k 0k+ 20

0k 0

[A] [A3] [A3] [A2] [A2]

CH4a) C H (109) 1944

C2H6a) C C (150) 2016 128 313 231

C2H4a) C = C (132) 4890 165 650 260

C60b) C C (146) 128 230 001 230 030

C = C (140) 032 009 755 040 260 036

C60a) C C (146) 128 020 128 030 135 020

C = C (140) 000 020 540 070 450 050

SWCNc) C = C (142) 007 596 547

SWCNd) C = C (142) 004 47 40

a) D W Snoke and M Cardona

b) S Guha et al

c) E Richter et al (unpublished data which is used in their work)

d) 今回用いたパラメーター

第 2 章方法 21

22 プログラムについて

前節まで竹谷氏 [8]がプログラムを開発する際に使用した計算方法を述べたがこ

こではそのプログラムの説明実際に使用する際の問題点今回の実験のための改

良点を述べる

221 既存のプログラムの説明

まず竹谷氏の開発したプログラムについて簡潔に説明するカーボンナノチュー

ブのフォノン分散関係とラマン強度は以下の 6個のプログラムを使用することにより

計算できるなおプログラムは全て FORTRAN で書かれている

(1) 座標計算をするプログラム

任意のカイラルベクトルを持つチューブの座標を作成することができる

プログラムファイル名tube-xyz1f

入力ファイル(nm) 標準入力 10 10

出力ファイル tubexyz(xmol用座標 2行目に nmtheta を含む) enxyz2(最近接情

報データ nm chiral angle を含む) t-ch(Tと Ch チューブのフォノンを計算する

のに必要) nk-size(parameterファイル原子数が定義されている tu-phonon1f で使

う)

(2) 最近接情報データを得るためのプログラム

プログラムファイル名saikin1f

入力ファイルenxyz2 (tube-xyz1f の出力)

出力ファイルtubenear(最近接用データ nm chiral angle も含む) saikn1(最近接用

データ) roku3(六角形の抜き出し用データ)

第 2 章方法 22

(3) ナノチューブのフォノン分散関を得るプログラム

プログラムファイル名tu-phonon1f

include文 nk-size(原子数を定義)

入力ファイルenxyz2 (プログラム tube-xyz1fの出力) t-ch (プログラム tube-xyz1f

の出力)

出力ファイルtu-phonon1dat(フォノン分散関係) velo(フォノン速度分散を求めた

ときのみ使用) tu-eval(固有値固有ベクトル) g-eval(全ての固有値の値) tasi(nvk

番目の固有ベクトル) kei tensor

(nk原子数 ns最大近接原子数 njk点の分割数 ndmax求められる最大近接 (第

何 ndmax近接まで) ndmax1第何近接まで求めるか)

プログラムは nkの値を入れて毎回コンパイルする必要あり

(4) 対称性の分類

プログラムファイル名ramansymmetry1f

実行 symmetry1out 1010

入力ファイル1010xyz(tube-xyz1fの出力 tubexyzの名前変更) 1010dat2(tu-phonon1

の出力 tu-eval の名前変更)

出力ファイル1010sym(全てのmodeで出力) 1010symd(縮重をさけて出力)

(5) ラマン強度 (立体角で平均を取ったもの)

プログラムファイル名r-it1f

注意基準振動の原子の成分の単位ベクトルを計算するときに全く振動しない原子の

場合にはエラーが起きたのでその場合には単位ベクトルを 0ベクトルとして ra-

man 強度に寄与しないように修正されている

実行r-it1out 1010((1010)チューブの場合)

入力ファイル1010xyz(tube-xyzfの出力 tubexyzの名前変更) 1010near(saikin1f

第 2 章方法 23

の出力 tubenear の名前変更) 1010dat2 (tu-phonon1 の出力 tu-eval の名前変更)

出力ファイル1010-idat (ラマン強度データ)

(6) raman 強度のあるものだけを取り出すプログラム

プログラムファイル名nd-freqf

実行nd-freqout 1010((1010) チューブの場合)

入力ファイル1010-idat (r-itfの出力ラマン強度データ) 1010symd (symmetry1f

縮重をさけて出力)

出力ファイル1010-fdat

以上 6個のプログラムで欠陥のないチューブについてはどのようななカイラルベ

クトルをもった場合でもラマンスペクトルを計算することができる但しユニット

セル内に原子数 1500個以上をもつチューブの場合は計算できないようになってい

るのでそれ以上の原子数のあるチューブを計算したい場合はプログラム内の計算可

能な原子数のパラメーターを変える必要がある

222 プログラムの問題点と改良点

竹谷氏 [8]の開発したプログラムで格子欠陥のあるチューブのラマンスペクトルを

計算しようとするとまずプログラム saikin1fが欠陥があるために途中で止まってし

まうそこでこのプログラムを改良し格子欠陥がある場合無い場合どちらにも対

応できるプログラム (プログラムファイル名saikin2f)を新たに開発したこのプログ

ラムにより格子欠陥があるチューブの場合でも最近接情報データを得ることができ

るようになる

次に任意に欠陥を作ったチューブのファイルと saikn2fで得られる欠陥のあるチュー

ブの最近接情報データを用いてプログラム tu-phonon1f でフォノン分散関係を計算

してみるしかしこのプログラムも欠陥があることが原因となり途中で止まってしま

う原子 1個ずつ近接原子数を計算するように改良し tu-phonon2f を開発したこの

後のプログラムは問題なく使用することができた

以上２つのプログラムを改良開発したことによってどのような欠陥をもった場

合のチューブでもラマンスペクトルを計算することが可能となった尚より詳しい

第 2 章方法 24

改良点については竹谷氏の修士論文付録のプログラムソース [8]とこの論文の付

録に記したプログラムソースを比較して頂きたい

223 ユニットセル単位で計算することによる問題点改良点

前節までで述べたように欠陥をもった場合のチューブでもラマンスペクトルを計

算することは可能となったのだが新たに問題点が発生したこれまでのプログラム

はでユニットセル単位で計算を行ってきたのだがチューブのカイラルベクトルによっ

てユニットセルの長さは変わってくる短いユニットセルをもつチューブの場合近

接原子はそのユニットセルを伸ばした場合で考えてしまっているこのため例えば

図 24に示すようにアームチェアー型のチューブの場合には明らかに格子欠陥が存

在するチューブとは言えないチューブについて計算していることになってしまう

図 23 ここまでのプログラムで (1010)チューブを計算した場合左図の様にユニッ

トセルに欠陥を 1つ作ると実際に計算するのは右図 (無限長)の様なチューブを計算

してることになってしまう

今回のプログラムでは第四近接まで考えて計算しているのでユニットセルを何

倍かした時に欠陥と欠陥が第四近接内に存在してしまうのは好ましくないそこで

ユニットセルを何倍かした後に任意に欠陥を空けれるようにしようと考えたここで

問題になるのは入力ファイルであるユニットセルを任意で何倍かすることの出来

るプログラム (nanbaif)が既に開発されていたのでそれを改良し今回使用する入力

ファイルに合ったフォーマットのファイルが出力できるプログラム (nanbai2f)を開発

した注意点としては saikin2f tu-phonon2fをそのまま使えるようにしたかった

第 2 章方法 25

ので出力ファイルは en2xyzに上書きされる様になっているよって何倍するかを

間違えた場合にはチューブの座標を作るところからやり直す必要がある

第 3 章

結果考察

31 カーボンナノチューブのラマンスペクトル

カイラルベクトルを任意で定めて種々のチューブのラマンスペクトルを計算した結

果を示し考察する

311 ユニットセル内に格子欠陥 1個が存在するチューブ

最初に格子欠陥がユニットセル内に 1個存在するカーボンナノチューブのラマンス

ペクトルを示すそれぞれ比較しやすいように欠陥が存在するものしないものを上

下 2段にして表示している左が計算したチューブ右がラマンスペクトルのグラフ

となっているグラフは縦軸にラマン強度を任意目盛りで横軸に波数をとっている

尚縦軸のみ対数表示となっている

隣接するユニットセルを考える際格子欠陥の第四近接内に存在する原子が隣り

のセルの格子欠陥の第四近接内の原子と重複する場合としない場合のチューブに別

けて結果を示す

次ページよりまず欠陥同士の第四近接内の原子が重複しない長さのユニットセル

を持つチューブのラマンスペクトルを金属的性質半導体的性質を持ったチューブの

順番で示すグラフを見ると欠陥が存在するものはしないものと比べて現れている

ラマンスペクトルの本数が明らかに多くなっているこれは欠陥によりチューブの

構造の対称性が崩れてしまっている為であるここで示しているチューブはどれも原

子数が多いので計算しているフォノン数も多くなっているその中でもラマン活性に

なっているところが多くなっていることが分かる

26

第 3 章結果考察 27

以下金属的性質を持つカーボンナノチューブのラマンスペクトルを示す

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

(85)チューブ原子数 172(上)欠陥のないもの (下)格子欠陥が 1個あるもの

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

(96)チューブ (上)欠陥のないもの (下)格子欠陥が 1個あるもの


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


以上格子欠陥が 1個存在する金属的性質を持ったナノチューブのラマンスペクト

ルの計算結果である今回の研究の目的であるDバンドについては現れるチューブ

現れないチューブがあったカイラルベクトルが (85) (96) (112)のチューブで

Dバンドと考えられるスペクトルが現れている

次ぺージより半導体的性質を持ったナノチューブのラマンスペクトルを示す


以下半導体的性質を持つカーボンナノチューブのラマンスペクトルを示す

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


以上格子欠陥が 1個存在する半導体的性質を持ったナノチューブのラマンスペク

トルの計算結果である今回の研究の目的であるDバンドは全てのチューブで現れ

なかったここで示した 5種類のチューブはユニットセル内に炭素原子が 500個以上

存在する大きなユニットセルを持つチューブであるその為格子欠陥 1個ではラマ

ンスペクトルの数は増えるが欠陥付近で起こる分子の振動が与える影響が少なかった

と考えられるよって欠陥の数を増やして計算してみる必要がある

次ぺージより隣接するユニットセルを考える際格子欠陥の第四近接内に存在する

原子が隣りのセルの格子欠陥の第四近接内の原子と重複する場合のチューブのラマ

ンスペクトルを金属的性質半導体的性質を持ったチューブの順番で示す


以下金属的性質を持つカーボンナノチューブのラマンスペクトルを示すここで

示しているチューブは欠陥同士の第四近接内の原子が重複しているものである

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



ルの計算結果であるここで示した全てのチューブは欠陥が存在することによって

Dバンドと考えられるラマンスペクトルが現れている

尚最初の２つのデータ (66) (1010)のチューブに関しては前章でも述べた様

に現実的でないチューブを計算していることになる

次ぺージに半導体的性質を持ったナノチューブのラマンスペクトルを示す



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



全ページに示したように半導体的性質を持つチューブの場合でもユニットセルが小

さな場合はDバンドと考えられるスペクトルが現れている

以上の結果よりユニットセル内に格子欠陥が 1個存在するチューブの場合ユニッ

トセルが小さいものの方がDバンドが良く現れていると言えるまたユニットセル

が大きいものを考えたとき半導体チューブよりも金属チューブの方がDバンドは現

れている

312 ユニットセル内に格子欠陥が複数存在するチューブ

ここではユニットセル内の欠陥を増やした時どのようなラマンスペクトルが現れ

たかを示す欠陥の数と位置関係を変化させていって計算を行った

まず最初に前節でDバンドが現れていたカイラルベクトル (112)のチューブに複

数個の欠陥を作って計算した結果を示すこのチューブは金属的性質を持っている

図は順番に欠陥のないもの格子欠陥が 1個あるもの格子欠陥が 2個あるもの (a)

(a)とは位置関係が異なる格子欠陥が 2個あるもの (b)格子欠陥が 3個あるものと

なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

カイラルベクトル (112)格子欠陥がないチューブ

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

カイラルベクトル (112)格子欠陥が 1個存在するもの


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

カイラルベクトル (112)格子欠陥が 2個存在するもの (a)

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

カイラルベクトル (112)格子欠陥が 2個存在するもの (b)

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


グラフを見て分かるように格子欠陥が 1個の時よりも 2個 3個存在する場合の

方がDバンドは強くなっているまた格子欠陥の位置関係が異なる (a) (b)のグ

ラフを比べると (a)の方がDバンドでのラマンスペクトルは強くなっている (a)

の場合は欠陥同士の第四近接内の原子が重複しているこの為 (b)に比べて強いスペ

クトルが得られていると考えられる

以上の様に格子欠陥の位置関係や数が Dバンドのラマンスペクトルと深く関係し

ていることが分かる


次に格子欠陥が 1個あるとき欠陥同士の第四近接内の原子が重複するカイラルベ

クトルを持つチューブについて考える使用したサンプルはカイラルベクトル (126)

及び (142)のチューブである

まず (142)チューブから示す図は順番に欠陥のないもの格子欠陥が 1個あるも

の格子欠陥が 2個あるもの (a) (a)とは位置関係が異なる格子欠陥が 2個あるもの

(b)格子欠陥が 3個あるものとなっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


以上カイラルベクトル (142)のチューブで欠陥を変化させていった場合の結果で

あるここで示したような欠陥の変化では Dバンドのスペクトルを強くすることはで

きなかったよって欠陥の位置関係についてさらに種々の状態で計算してみる

次ページより (126)チューブを使い詳しく計算した結果を示す


(126)チューブの計算結果であるここでは 2個の欠陥の位置関係について詳し

く調べる


(a)とは位置関係が異なる格子欠陥が 2個あるもの (b)(c)(d)(e)格子欠陥が 3個ある

もの (a)(b)格子欠陥が 4個あるものとなっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

カイラルベクトル (126)格子欠陥が 2個存在するもの (c)

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

カイラルベクトル (126)格子欠陥が 2個存在するもの (d)


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

カイラルベクトル (126)格子欠陥が 2個存在するもの (e)

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



ある以上のように欠陥の位置によっては現れていたDバンドが打ち消される場合も

あることが分かるこれより欠陥同士の位置関係とDバンドとが深く関係している

と言える

次にDバンドの現れなかったユニットセル内に炭素原子が 1000個以上存在する大

きなユニットセルを持つ半導体チューブ (109)で欠陥の数を増やして計算してみる

原子数が多いので欠陥の数も 10個に増やしてみた

図は順番に欠陥のないもの格子欠陥が 1個あるもの格子欠陥がランダムに 10個

あるものとなっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


以上カイラルベクトル (109)のチューブで欠陥の数を変化させていった場合の結

果であるスペクトルの数はやはり欠陥の数が多いほどチューブの対称性が崩れる

為多くなっているしかしDバンドと考えられるスペクトルは現れていない p40

で示したDバンドが現れている半導体チューブではユニットセル内の原子数に占め

る欠陥の割合が (105)チューブで 1140 (124)チューブで 1208となっていてここ

で計算した欠陥が 10個ある (109)のチューブの 101084の方が割合的には多きい

この事からもただ欠陥の数を多くすれば Dバンドが現れるわけではなく欠陥の位

置関係が重要であると言える


以上のように結果としてはチューブによりD バンドのラマンスペクトルを観測す

ることができたしかし実験値と比べると微弱なスペクトルしか得られていないこ

れについてはまだ研究の余地がある

Dバンドの現れていないチューブではフォノン状態密度を計算する際にブリルアン

ゾーンにおける点のみの計算だけでなくKM点における状態密度を計算してみて

それよりラマン強度を計算するべきであったそれによって Dバンドが現れるのかも

しれない

32 Dバンドでのチューブの振動

この節では前節で 1350cm1 付近の周波数領域でラマン活性になっていた場合の

その周波数での原子の振動を調べる欠陥があることでDバンドのスペクトルが現れ

ているのなら欠陥の回りで特殊な振動が起きているはずである

図ではチューブの振動をベクトルで示しているここでベクトルの大きさは

図が見やすいように任意で設定している

実際に格子欠陥があるチューブとないチューブのラマン活性モードと比較してみる

まず最初に格子欠陥のないチューブのラマン活性モードを示すこれについても詳し

くは竹谷隆夫 1997年度修士論文 [8]を参照して頂きたい次に格子欠陥がある

チューブでないチューブの振動モードに対応したものと 1350cm1でラマン活性

となっているモードを示す


(a)17cm1 E2g (b)118cm1 E1g

(c)165cm1 A1g (d)368cm1E2g (e)1585cm1E1g

(f)1587cm1A1g (g)1591cm1E2g

カイラルベクトル (1010)チューブのラマン活性モード

上図はカイラルベクトル (1010)チューブの 7個のラマン活性モードである 1587cm1A1g

モードだけベクトルの向きが原子のボンドと同じ方向であったので見やすくするた

めにボンドを消して表示している次ページに同じカイラリティーで欠陥が 1個ある

チューブの振動を示す


(a)20cm1 E2g (b)121cm1 E1g

(c)167cm1 E1g (d)377cm1E2g (e)1579cm1E1g

(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1


上図はカイラルベクトル (1010)チューブに格子欠陥が１つ存在するものでスペク

トルが強くでていた周波数での振動モードである 1587cm1A1g モードだけベクト

ルの向きが原子のボンドと同じ方向であったので見やすくするためにボンドを消し

て表示している右下の 1362cm1は 1350cm1付近でラマン強度が一番強かったと

ころであるここでの振動は明らかに欠陥の回りだけ強くなっているこのような欠

陥周辺の特殊な振動が Dバンドの原因となっているだろうと分かる次ページより前

節でDバンドと考えられるスペクトルが現れていたチューブでそのスペクトルでの

原子の振動を示す


以下は種々のチューブでのDバンドでの原子振動をベクトル表示したものである

(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1

以上のように 1350cm1付近でのスペクトルが強く現れていたチューブのその

周波数での原子振動をベクトルで表した図は少し見にくいがどのチューブでも

欠陥回りのベクトルが大きくなっている Dバンドはこれらの原子振動に因ると考え

られるこれよりカーボンナノチューブの Dバンドはやはり格子欠陥が原因であ

ると言える

第 4 章

結論及び今後への提言

本研究では単層カーボンナノチューブ (SWCN)のフォノン分散関係とラマン強度を

計算するプログラムを格子欠陥のあるチューブの場合でも計算が出来るように改良

開発してきたこれによりナノチューブの Dバンドが生じる原因の一部分は計算し証

明することができたしかし実験値と比べ微弱な Dバンドのスペクトルしか得られ

ていないまた格子欠陥が存在するのに Dバンドが現れないチューブも見られた理

由としては格子欠陥の位置関係をさらに詳しく研究する必要があった為ラマン強

度を計算する際にブリルアンゾーンにおける点でのフォノン分散関係からしか計算

を行わなかった為だと考えられる

今後はグラファイトのDバンドの理論計算及びブリルアンゾーンにおけるKM

点でのフォノン分散関係とラマンスペクトルの計算が行えるプログラムを開発するこ

とが望まれるそれによりチューブの欠陥同士の位置関係チューブの径の違いチュー

ブの電子状態の違い等によるスペクトルの違いや径が大きくなっていったときのグ

ラファイトのDバンドとの関係等が解明できるはずである

竹谷氏が開発したプログラム及び今回開発したプログラムを有効に活用しカーボ

ンナノチューブの物性が明らかにされることを期待する

55

参考文献

[1] カーボンナノチューブの基礎

齋藤弥八坂東俊治共著コロナ社 1998年 11月初版発行

[2] Physical Properties of Carbon Nanotubes(カーボンナノチューブの物性)

R Saito (齋藤理一郎) Gene Dresslhaus and M S Dresselhaus 共著

Imperial College Press (London)

[3] ラマン分光学入門

北川禎三 Anthony T Tu 共著科学同人 1988年 11月 10日初版発行

[4] ラマン分光法

浜口宏夫平川暁子共編学会出版センター 1988年 12月 10日初版発行

[5] R A Jishi L Venkataraman M S Dresselhaus and G Dresselhaus

Phys Chem Lett 209 7 (1993)

[6] A M Rao E Richer Shunji Bandow Bruce Chase P C Ek-

lund K A Williams

S Fang K R Subbaswamy M Menon A Thess R E Smalley G Dresselhaus

and M SDresselhaus Science 275 187 (1997)

[7] R Saito T Takeya T Kimura G Dresselhaus and M S Dresselhaus

Phys RevB 57 4145 (1998)

[8] カーボンナノチューブのフォノン分散関係とラマン強度

1997年度修士論文竹谷隆夫

[9] C V Ramanand K S Krishnan Nature 2 387 (1928)

[10] H Kataura et al unpublished

56

参考文献 57

[11] A ThessR LeeP Nikolaev H Dai Petit J Robert

C Xu Y H Lee S G Kim A G RinzlerD T Colbert G E Scuseria

D Tomanek J E Fischer and R E Smalley

Sience 273 483 (1996)

付録 A

プログラムソース

以下に欠陥をもつナノチューブのフォノン分散関係とラマン強度を計算するために改良開発したプログラムソースを示す

A1 欠陥が存在するチューブの最近接情報データを得るプログラム

場所le=houjouforTubu-Phononsaikin2f1実行プログラムを実行すると欠陥が存在する場合のみ display上に点欠陥がありますとメッセージが表示される2入力ファイルenxyz2 (tube-xyz1f の出力)3出力ファイル(1)tubenear(最近接用データ nm chiral angle も含む)(2)saikn2(最近接用データ)(3)roku3(六角形の抜き出し用データ)

c

c 最近接の原子座標を求めるプログラム

c (欠陥をもつチューブでも計算可能なように改良)

c

c

c 座標の入力 (FILE NAME=enxyz2)

c ファイル (saikn2)ヘのデータの出力最近接用

c ファイル (roku3)ヘのデータの出力六角形の抜き出し用

c

c programed by takao takeya

c

c date 95111

c

c 00329 modified by R Saito

c 00107 modified by T Houjou

c [program start]

c

implicit real8(a-ho-z)

58

付録 A プログラムソース 59

parameter (n=4000)

dimension x(n)y(n)z(n)kr(n3)

dimension ii1(n4)ic(n3)iic(n)rr(n3)

c

c ファイルからの座標の入力 (FILE NAME=enxyz2)

c 座標 =(xyz)原子数 =nn2 並進ベクトルの大きさ =t

c

open(61FILE=enxyz2status=old)

read(61)nn2

read(61)t

do 10 i=1nn2

read(61) idum x(i)y(i)z(i)

10 continue

read(61) nnnmtheta

close(61)

c

c

c ファイル (saikn2)ヘのデータの出力

c

open(60FILE=saikn2status=unknown)

do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2

b1=sqrt((x(j)-x(i))2+(y(j)-y(i))2+(z(j)-z(i))2)

c

c ユニットセル内にある最近接原子の座標 ( 距離間が 15 Å以下)

c

if((b1gt03d0)and(b1lt16d0)) then

k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c

c ユニットセル外にある最近接原子の座標 ( 距離間が 15 Å以下)

c

do 210 j=1nn2

z2=z(j)+t

b2=sqrt((x(j)-x(i))2+(y(j)-y(i))2+(z2-z(i))2)


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then

write()k点欠陥があります

endif

c if(kne4) stopkne4

c if(kne4) stop k

write(6080) k(ii1(il)l=1k)

80 format(5i5)

20 continue

close(60)

c


c

open(60FILE=roku3status=unknown)

do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c

if((b1gt03)and(b1lt16)) then

k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif

write(60180)(ii1(il)l=14)

180 format(4i5)

120 continue

close(60)

c

c sa

c

open(60FILE=saikn2-zstatus=unknown)

do 310 i=1nn2

write(60320) iic(i)(ic(ij)j=13)(rr(ij)j=13)

320 format(1i53i53f105)

310 continue

close(60)

c

c

open(60FILE=tubenearstatus=unknown)

write(60351) t


351 format(f2520)

do 330 i=1nn2

write(60350) iic(i)(ic(ij)j=13)(kr(ij)j=13)

350 format(1i53i53i5)

330 continue

write(60) nnnmtheta

close(60)

stop

end


A2 欠陥が存在するチューブのフォノン分散関係を求めるプログラム場所

le= houjouforTube-Phonontu-phonon2f1入力ファイルinclude文 nk-size(原子数を定義)(1)enxyz2(プログラム tube-xyz1fの出力)(2)t-ch(プログラム tube-xyz1fの出力)2出力ファイル(1)tu-phonon1dat(フォノン分散関係)(2)velo(フォノン速度分散を求めたときのみ使用)(3)tu-eval(固有値固有ベクトル)(4)g-eval(全ての固有値の値)(5)tasi(nvk番目の固有ベクトル) (6)kei(7)tensor(nk原子数 ns最大近接原子数 njk点の分割数 ndmax求められる最大近接 (第何 ndmax近接まで) ndmax1第何近接まで求めるか)プログラムは nkの値を入れて毎回コンパイルする必要あり

c

c----- tubeの phonon の分散関係を求めるプログラム -----------c

c 点欠陥があっても動くように改良したプログラム

c


c

c date 961007


c 000327 modified by R Saito for running on alpha machine

c change the definition of nj and related part

c 001010 modified by T Houjou for point defects

c nssを配列として定義し点欠陥があっても動くようにした

c

c

c

c 入力 enxyz2 (プログラム tube-xyz1f)

c t-ch (プログラム tube-xyz1f)

c nk-size (プログラム tube-xyz1f)

c 出力 tu-phonon1dat

c

c nk原子数 ns最大近接原子数 nj k 点の分割数

c ndmax 求められる最大近接 (第何 ndmax 近接まで)s

c ndmax1第何近接まで求めるか(1=ltndmax1=ltndmax)

implicit real8(a-hp-z)

implicit complex16(o)

c

c 注原子数nk を変える (parameterファイル nk-sizeの中身)

c

include nk-size

parameter (n1=nk3n=n1ne=n1nv=n1nj=1ns=18)

parameter (ndmax=4ndmax1=4)

c

logical lw

complex16 oDV

dimension oD(n1n)V(n1n1)vk(n1n1)ek(n)epo(n1)

dimension x(nk)y(nk)z(nk)ic(nkns)rz(nkns)


dimension a(nkns33)iken(nkns)a2(nkns33)

dimension qqq(nk)eee(nk3nj+1)xx(nk)qka(nkns)

dimension w(n17)e(n1)lw(n1)qkaa(nkns)dn(ndmax)

dimension fr(ndmax)fti(ndmax)fto(ndmax)nakc(nkns)

dimension a3(nkns33)a4(nkns33)daa(nkns)

dimension ar(4)ati(4)ato(4)

c 付加した部分

dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c

c pm 炭素原子の質量

c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c

c nss 第 ndmax1までの近接原子の数を求める

do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do

c write() 近接原子数 =nss

c

c factor(0ltfactor=lt10)) k の最大値に対してどれぐらいまで求める

c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2

if(nkltnn2) stop nkltnn2

read(61) tacc

c

c write() カイラルベクトル C_h = ( nCh mCh )

if(nn2nenk) stopnn2nenk=change nk

do 10 i=1nn2

read(61) idumx(i)y(i)z(i)


10 continue

close(61)

c

aa=142d0

c

if(abs(aa-acc)gt0001) stop check acc or aa

c

c ch|C_h|t|T|qaA 原子の周期A 原子に対しての B 原子のずれ

c

open(61FILE=t-chstatus=old)

read(6121) tchqaqblo

21 format(5f2520)

close(61)

c

c 第四近接までの原子を求める subroutine を近接を呼ぶ

c

call kinsetu(nn2ndmaxndmax1xyznkns

ampticrzikenchqaqbqqqxxqkaqkaadnnssnakc

ampdaa)

c

c

c 力の定数を求める subroutine(Kmatrix)を呼ぶ

c

c

call Kmatrix(nn2nknsndmaxndmax1aa2tchqaqb

ampikenicqqqrzxyzqkaqkaadnnssfrftiftonakca3a4

ampdaaaratoati)

c

c dkmax k の最大値 zone は pit

c nj 分割数 (parameter 文で指定する)

c factor 最大値に対してどれぐらいまで求めるか

c

kkk=0

dkmax=pitfactor

c nj = 1 の時はガンマ点のみなので修正する

c この dk の値は dummy で意味がない

dk=10d0

if(nijne1) dk=dkmaxfloat(nj-1)

c dk=4919024d010

c write()10d0dktpi

c dk=d0

c

c Main do loop 分散関係を計算する

c

do 20 i=1nj

write() do 20 inj = inj

rt=10d0dkfloat(i-1)

c

c k 点に対する Dynamical Matrix を oDを求める subroutine(Dmatrix)

c

write() call Dmatrix

call Dmatrix(nn2oDanknsnssnn1rtrzica3a4a2)

c

c oD を対角化する


c 行列を対角化する subroutine(deigch)を呼ぶ

c

c 固有ベクトルは Γ点 (i=1) の時にしか求めない

c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n

write() call deigch nnv=nnv

call deigch(oDnn1nennvepswlwev)

c

c 個有値をそれぞれに当てはめる

c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then

write() e(j)lt0 i j = e(j)ij

epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n

eee(ji)=sqrt(e(j)+epo(j))cc20d0pi10d3

end do

c

c Γ点の個有値個有ベクトルを求める

c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c

c k 点の main loop 終了

c

20 continue

c

c 音速を求める (kpi のとき)

c

c

c open(60file=velostatus=unknown)

c do i=n1-50n1

c write(60111)i

c ampeee(inj+1)cc00001t2010d2

c 111 format(i5 f105)

c end do

c close (60)

c

c write()eee(n1nj+1)

c write()eee(n1-2nj+1)


c write()eee(n1nj+1)cc0001t20

c write()eee(n1-2nj+1)cc0001t20


c

c 出力 file(=tu-phonon1dat)を作る

c

open(60file=tu-phonon9datstatus=unknown)

c

kl=0

do 40 j=1nn23

c

c j が奇数

c

if (mod(j2)eq1) then

do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi

write(60100)rteee(ji)

100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c

c Γ点の個有値個有ベクトルの出力 file(tu-eval)

c for xmol amp raman 用

c

cc kp=0

open(60file=tu-evalstatus=unknown)

nn=int(nn238)+1

c

kpp=0

do jji=1nn

c if((jji-1)8+8genn23)

if(kppeq1) goto 210

if((jji-1)8+8genn23) then

kpp=kpp+1

write(60200)(ek(i)i=1+8(jji-1)nn23)

else

write(60200)(ek(i)i=1+8(jji-1)8+(jji-1)8)

endif

c

write(60)

do i=1nn23


write(60200) (vk(ij)j=1+8(jji-1)nn23)

else

write(60200) (vk(ij)j=1+8(jji-1)8+(jji-1)8)

endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c

c 以下はデータ解析用解析をしたい時は itest = 1 にする

c

c nvk 見たい固有ベクトルの番号 (1-n) n がエネルギー最少のモード

c

c 出力 file g-eval 固有値の値 (全部)

c tasi nvk 番目の固有ベクトル

itest=0

c

c

nvk =116

c

if(itesteq1) then

c

open(60file=g-evalstatus=unknown)

do i=1n

write(60108)i ek(i)

108 format(i42xf103)

end do

close(60)

open(60file=tasistatus=unknown)


do i=1nn2

write(60220) ix(i)y(i)z(i)

amp vk(3i-2nvk)vk(3i-1nvk)vk(3invk)

220 format(i56f1510)

end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c

c 第四近接までの原子を求める subroutin(kinsetu)

c

c

c-------------------------------------------------------------------c

subroutine kinsetu(nn2ndmaxndmax1xyznknsticrz

ampikenchqaqbqqqxxqkaqkaadnnssnakcdaa)



dimension x(nk)y(nk)z(nk)rz(nkns)qqq(nk)xx(nk)qka(nkns)

dimension ic(nkns)iken(nkns)qkaa(nkns)dn(ndmax)nakc(nkns)

dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6

c 第 n(n=1234) 近接までの距離 dn(n=1234)

c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c

c unit cell を何倍移動させたらいいかnant

c

nan=int(dn(ndmax1)t)+1

c

c tube の座標より原子の角度を求める

c

do i=1nn2

c

if(abs(x(i))leeps2) then

if(y(i)gt-eps2) then

qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c

if(abs(y(i))leeps2) then

if(x(i)gt-eps2) then

qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c

qqq(i)=atan(y(i)x(i))

c

if(qqq(i)leeps2) then

if(x(i)ge00d0) then

qqq(i)=qqq(i)+20d0pi

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

if(qqq(i)gteps2) then

if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue

if(qqq(i)gt20d0pi) stopqqq

c write()qqq(i)180pi

end do

rr=ch(20d0pi)

open(60file=keistatus=unknown)

write(60) nn2

write(60)

do i=1nn2

write(6012)rrcos(qqq(i))rrsin(qqq(i))z(i)

12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch

c write()qqq(2)xx(2)

c


c

c

c 第 n 近接までの最近接原子を求める

c

c

nan2=int(dn(ndmax1)ch)+4

c

c

do 10 i=1nn2

c kk番目の探索中の原子

k=0

c

c iiT 方向の移動

c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c

c iiiCh 方向への移動

c

do 123 iii=-nan2nan2

x1=xx(j)+float(iii)ch-xx(i)

b1=sqrt( x1x1 + ( z(j)-z(i) ) ( z(j)-z(i) ) )

c

c ユニットセル内の近接原子 (1～ ndmax1)を求める

c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c

if((b1gtdmin)and(b1ltdmax)) then

k=k+1

c 最近接原子から見た次の原子

ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1

qkaa(ik)=xx(j)+float(iii)ch-xx(i)

nakc(ik)=iii

daa(ik)=sqrt(rz(ik)rz(ik)+(x(j)-x(i))2

amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c

c ユニットセル外にある近接原子(+t)


c

do 40 j=1nn2



z2=z(j)+float(ii)t

b2=dsqrt(x1x1+(z2-z(i))(z2-z(i)))

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii

daa(ik)=dsqrt(rz(ik)rz(ik)+(x(j)-x(i))2

amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t

b3=sqrt(x1x1+(z3-z(i))(z3-z(i)))

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c

c nss(i) i 番目の原子が k 個の最近接原子を持つ

c

nss(i)=k

nssmax=18

if(kltnssmax) then

write() nss(i)=kzinss(i)

endif

c if(knenss) stopk-kinsetu

10 continue

return

end

c-------------------------------------------------------------------c

c

c

c Dの成分を求める subruitn(Dmatrix)

c

c-------------------------------------------------------------------c

subroutine Dmatrix(nn2oDanknsnssnn1rtrzica3a4a2)



dimension oD(n1n)a3(nkns33)a4(nkns33)

dimension a(nkns33)rz(nkns)ic(nkns)a2(nkns33)

dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)

oD(kjkjj)=-exp(oirtrz(iii))al(pm01d0)


amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue

c if(kltnss9)stophen-Dmatrix

10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c

c KA と KB力の定数を求める subruitn(Kmatrix)

c

c

c------------------------------------------------------------------c

subroutine Kmatrix(nn2nknsndmaxndmax1aa2tchqaqb


ampdaaaratoati)



dimension a(nkns33)a2(nkns33)rz(nkns)

dimension qqq(nk)iken(nkns)ic(nkns)qka(nkns)

dimension x(nk)y(nk)z(nk)qkaa(nkns)dn(ndmax)




dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c

c 第 n(n=1ndmax) までの力の定数を設定

c frRadial ftiftoTangential

fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c

c x 軸に対しての j 原子のチューブの軸に対しての回転角 qqq

c

c 力の定数を求める

c

c st 軸の対する回転角

c iken(iii)第何近接か

c irst test 用変数

irst=0

c

open(60file=tensorstatus=unknown)

do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c

st1=qkaa(iii)ch20d0pi

c

c

c

c frftiftoxyz 方向の力の定数

c

do ijj=1ndmax1

c

if(iken(iii)eqijj) then

c

tr=dsqrt(abs(dn(ijj)dn(ijj)-rz(iii)rz(iii)))

if(qka(iii)lt00d0) then

tr=-tr

endif

c

c

if(abs(tr)lteps2) then

if(rz(iii)gt00d0) then

st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)

fr1=fto(ijj)+fto(ijj)(10d0-abs(cos(st120d0)))


c fr1=fto(ijj)(dn(ijj)daa(iii))35

fto1=fti(ijj)+fti(ijj)abs(sin(st2))

amp(10d0-abs(cos(st120d0)))

c fto1=fti(ijj)abs(sin(st2))( abs(cos(st120d0)))

fti1=fr(ijj)+

ampabs(cos(st2))fr(ijj)


c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0

a2(iii22)=fti1 cs cs + fto1 ss ss

a2(iii23)=( fti1 - fto1 ) ss cs

a2(iii31)=00d0

a2(iii32)=a2(iii23)

a2(iii33)=fto1 cs cs + fti1 ss ss

c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c

a(iii11)= a11cscs + a22ssss

a(iii12)= (a11-a22)csss

a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c

c write()a(iii11)a(iii22)a(iii33)

return

end

c--------------------------------------------------------------c

c

c 行列を対角化する subroutine(deigch)

c

c--------------------------------------------------------------c


c

SUBROUTINE DEIGCH(ANN1NENVEPSWLWEV)

IMPLICIT REAL8 (A-H O-Z)

COMPLEX16 AVCRCSX

LOGICAL SW LW

DIMENSION A(N1N) E(N1) V(N1N) W(N17) LW(N1)

DREAL(X)=X

DIMAG(X)=-X(00D010D0)

X=X

IF(NLE0 OR NEEQ0 ) GO TO 910

NEA=IABS(NE)

NVA=IABS(NV)

IF(N1LTN OR NLTNEA OR NEALTNVA ) GO TO 920

IF(EPSLT0D0) EPS=1D-16

NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2

C COMPUTE EIGENVALUES OF 22 MATRIX

20 CALL ERRSET(207256-11)

W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34

C REDUCE TO TRIDIAGONAL FORM BY HOUSEHOLDERS METHOD

50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N

70 S=S+DREAL(A(IK))2+DIMAG(A(IK))2

SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T


100 IF(SEQ0) GO TO 190

R = 10D0(S+TSR)

A(K1K)=A(K1K)+SRA(KK)

DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1

110 CS=CS+A(IJ)A(JK)

120 CS=CS+W(I1)A(IK)

IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N

130 CS=CS+DCONJG(A(JI))A(JK)

140 A(II)=CSR

CS=(00)

DO 150 I=K1N

150 CS=CS+DCONJG(A(IK))A(II)

CS = 05D0RCS

DO 160 I=K1N

160 A(II)=A(II)-CSA(IK)

DO 170 I=K1N

170 W(I1) = W(I1)-20D0DREAL(A(IK)DCONJG(A(II)))

IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1

180 A(IJ)=A(IJ)-A(IK)DCONJG(A(JJ))-A(II)DCONJG(A(JK))

190 CONTINUE

W(NM12)=CDABS(A(NNM1))

A(NM1NM1)=A(NNM1)W(NM12)

C COMPUTE EIGENVALUES BY BISECTION METHOD

CALL ERRSET(207256-11)

R=DMAX1((DABS(W(11))+DABS(W(12)))(DABS(W(NM12))+DABS(W(N1))))

DO 200 I=2NM1

T=DABS(W(I-12))+DABS(W(I1))+DABS(W(I2))

IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)

IF(DABS(D-T)LEEPS2 OR DABS(F-T)LEEPS2 ) GO TO 300

J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T

C COMPUTE EIGENVECTORS BY INVERSE ITERATION

310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE

C REDUCE TO TRIANGULAR FORM

DO 340 J=1NM1

IF(DABS(W(J3))LTDABS(W(J2))) GO TO 330

IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30

C BEGIN BACK SUBSTITUTION

IF(IEQ1 OR DABS(E(I)-E(I-1))GEEPS1) GO TO 360

C GENERATE RANDOM NUMBERS

DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370

390 IF(NEQ2) GO TO 440

K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400

440 IF(SW) GO TO 470

SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE

C BEGIN BACK TRANSFORMATION (1)

CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR


CALL ERRSET(207 10 52)

IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2

550 CR=-A(K+1K)DCONJG(A(KK))W(K2)

IF(DREAL(CR)EQ00 AND DIMAG(CR)EQ00) GO TO 580

CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N

560 CS=CS+DCONJG(A(JK))V(JI)

CR=CRCS

DO 570 J=IP1N

570 V(JI)=V(JI)-CRA(JK)

580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE

C NORMALIZE EIGENVECTORS

C NORMALIZE AS MAXIMUM ELEMENT=1

DO 620 I=1NVA

T=DABS(DREAL(V(1I)))+DABS(DIMAG(V(1I)))

K=1

DO 610 J=2N

R=DABS(DREAL(V(JI)))+DABS(DIMAG(V(JI)))

IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900

C ORTHOGONALIZE AS NORM=1

DO 680 I=1NVA

IF(IEQ1 OR DABS(E(I)-E(I-1))GTEPS) GO TO 650

IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N

630 CS=CS+DCONJG(V(KJ))V(KI)

DO 640 K=1N

640 V(KI)=V(KI)-CSV(KJ)

GO TO 660

650 M=I

C NORMALIZE AS NORM=1

660 S=0

DO 670 J=1N

670 S=S+DREAL(V(JI))2+DIMAG(V(JI))2

T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN

C PRINT ERROR MESSAGE

910 WRITE(61000) NNE

GO TO 900

920 WRITE(61100) NVNENN1

GO TO 900

1000 FORMAT(1H0(SUBR DEIGCH) N=I5NE=I5 N SHOULD BE GREATER

1 THAN ZERO AND NE SHOULD BE NON-ZERO RETURN WITH NO CALCULATION

2 )

1100 FORMAT(1H0(SUBR DEIGCH) NV=I5NE=I5N=I5N1=I5

1 NVNENN1 SHOULD SATISFY THE FOLLOWING INEQUALITIES NV lt= N

2E lt= N lt= N1 1H RETURN WITH NO CALCULATION )

END

SUBROUTINE ERRSET(IJKL)

RETURN

END

SUBROUTINE OVERFL(L)

c L=2 means no overfl

L=2

RETURN


END


A3 ユニットセルを任意倍するプログラム

場所le= houjouforTube-Phononnanbai3f1実行方法nanbai3fを実行すると display上にチューブを何倍する n=と出てくるので N倍したいときは Nと display上に入力すれば良い2入力ファイルenxyz2(tube-xyz1f の出力)3出力ファイルenxyz2(上書きされることになる)

c

c nT の program

c

c 入力 file enxyz2 (tube-xyz1fの出力)

c 出力 file nanbai-kekkaxyz (座標 file)

c enxyz2

c

c


parameter (nk=50000)

dimension x(nk)y(nk)z(nk)

dimension iic(nk)ic(nk3)iz(nk3)

c

write()チューブを何倍する nb=

read()nb

open(61FILE=enxyz2STATUS= OLD)

read(61)nn

read(61)t

do 10 i=1nn

read(61)jx(i)y(i)z(i)

10 continue

read(61) nmtheta

close(61)

aa=142d0

c open(60FILE=enxyz3)

c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn

c write(60123)ix(i)y(i)z(i)+tk

c 124 format(f2010 f2010)

c 123 format(i63f2512)

c 11 continue

c end do

c close(60)

write()チューブの原子数 =nbnn

ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn

write(60700)ix(i)y(i)z(i)

100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)

bb=sqrt(bxbx+byby+bzbz)

if((bbgt03d0)and(bblt16d0)) then

k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do

open(60FILE=tubenearSTATUS= UNKNOWN)

do i=1nbnn

write(6016)iic(i)(ic(iil)il=13)(iz(ii2)i2=13)

16 format(7i6)

end do

close(60)

open(60FILE=saikn-nSTATUS= UNKNOWN)

write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i

write(60750)ikx(i)y(i)z(i)

750 format( i63f125)

900 continue

close(60)

c

stop

end

謝辞

本研究を進めるにあたって多大な御指導御助言を頂きました電気通信大学電子工

学科齊藤理一郎助教授に心より御礼を申し上げます

また本研究の基礎となる研究を行い数々の有益なプログラムを開発して下さっ

ていた竹谷隆夫さんに感謝致します

また本研究に数々の有益な御助言を頂いた木村忠正教授湯郷成美助教授

一色秀夫助手に深謝を申しあげます

最後に木村齋藤湯郷研究室の大学院生卒研生の方々事務業務を担当して頂

いた山本純子さんに感謝致します

平成 13年 2月 8日

北條大朗

目次

1 序論 1

11 背景 1















18 目的 14

2 方法 15







1



3 結果考察 26










2

第 1 章

序論







ている




11 背景





ができる






1

第 1 章序論 2





























第 1 章序論 3








第 1 章序論 4


a

a2

1

C h

C h

T

θO

C

A

B

(a)

(b)

=(nm)

O

D

EFθ













pn2 +m2 + nm (12)

第 1 章序論 5





表される

θ = tan1p3m

2n+m(13)











うに表される

t1 =2m+ n

dR t2 =

2n+m


で表される




N = 2(n2 +m2 + nm)

dR(16)


第 1 章序論 6






t1q t2p = 1 (0 lt mp nq lt N ) (18)






(171)

(1110) (1210)

48 52 56 60 64 68

364964844244628532

5841036152796344196

125237298886884652556

1204536316208724104

2603681036916268140604

6321132168892392228

1964121108988292772

134830436448886832

14684441204108436

40

(119)

(128)

(137)

(146)

(99)

(118)

(127)

(136)

(145)

(154)

(109)

(108)

(117)

(126)

(135)

(88)

(144)

(153)

(162)

(116)

(115)

(114)

(113)

(125)

(124)

(123)

(122)

(107)

(106)

(105)

(104)

(98)

(97)

(96)

(134)

(133)

(132)

(131)

(130)

(143)

(142)

(141)

(140)

(152)

(151)

(150)

(161)

(160) (170)

(1010)

(112)

(121)

(120)

(155)

(163)

(147)

(139)(129)

zigzag

(111)

(103)

(95)

(87)

(138)

676

1324 728

1228

metal semiconductor

armchair




第 1 章序論 7





























第 1 章序論 8



れる量である


E = h (19)














保存から

hR = Eb Ea (110)





第 1 章序論 9





第 1 章序論 10



とする

Eo

i








呼ぶ

P = Ei (112)



= 0 + 1 cos 2rt (113)



P = Ei00ei cos 2it

+1

2Ei01ei cos 2(i r)t

+1

2Ei01ei cos 2(i + r)t (114)

第 1 章序論 11





















第 1 章序論 12













第 1 章序論 13











いる






ない














ると思われる

第 1 章序論 14



18 目的






第 2 章

方法








方程式

Miui =Xj

K(ij)(uj ui) (i = 1 N) (21)









15

第 2 章方法 16






Radial Tangential

(1)r

= 3650 (1)ti

= 2450 (1)to

= 982

(2)r

= 880 (2)ti

= 323 (2)to

= 040

(3)r

= 300 (3)ti

= 525 (3)to = 015

(4)r

= 192 (4)ti

= 229 (4)to









る

A1Rp1

Ap and B1Rp1

Bp (p = 1 N) (22)




い





ない

第 2 章方法 17

G

Gu

u


















ϕ

ϕ ϕ π6minusθyx

(b)(a) yz


sin( )

z

cos( 2)

φ

φ

r

to

ti

φ

to

i j

2

φ

rφtiφ

to

φi

j



第 2 章方法 18











る

0to= to + to

1 cos

2

(23)








0r= r + r cos

6

1 cos

2

(24)

0ti= ti + ti sin

6

1 cos

2

(25)






う


I0() L3S

3NXf=1

hn(f )i+ 1

f

X

0Pf

2

( f) (26)

第 2 章方法 19







Pf =X`13

P

u13(`)

0

13(`jf) (13 = x y z ` = 1 N f = 1 3N ) (27)







P =1

2

X`B

(k(B) + 2(B)

3

)

+nk(B) (B)

o R(` B)R(`B)

R(` B)2

1

3

(28)







数とする

R(`B) = R0(` B) + u(`0) u(`) (29)


u13(`)=XB

R(` B)

R(`B)

u13(`)=

XB

R(`B)

R13(`B)

R(`B) (210)


R(` B)

u13(`)= 13 (211)

第 2 章方法 20

R(`B)

u13(`)=X

R(`B)

R(`B)

R(`B)

u13(`)=

R(`B)

R13(`B)=

R13(`B)

R(`B) (212)

また式 (28) (210)よりP

u13(`)は次ぎの

u13

R(` B)

u13

R(`B)

u13の項


きる

Pf = X`B

R0(`B) ~(`jf)

R0(` B)(

0k(B) + 20

(B)

3

+0k(B) 0

(B)

R0(`B)R0(`B)

R0(`B)2

1

3

)

+

k(B) (B)

R0(` B)

(R0(` B)(`jf )R0(`B)(`jf )

R0(`B)

R0(`B) ~(`jf)

R0(` B)

2R0(` B)R0(` B)

R0(`B)2

)

(213)

ここで

0k(B)

k(B)

R(`B) と 0

(B)

(B)

R(`B)は (214)





0k 0

[A] [A3] [A3] [A2] [A2]

CH4a) C H (109) 1944

C2H6a) C C (150) 2016 128 313 231

C2H4a) C = C (132) 4890 165 650 260

C60b) C C (146) 128 230 001 230 030

C = C (140) 032 009 755 040 260 036

C60a) C C (146) 128 020 128 030 135 020

C = C (140) 000 020 540 070 450 050

SWCNc) C = C (142) 007 596 547

SWCNd) C = C (142) 004 47 40


b) S Guha et al



第 2 章方法 21




良点を述べる












う)






第 2 章方法 22





の出力)




















第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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Ram

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tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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Ram

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tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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Ram

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ity



00 4000 8000 120001600020000Raman Shift[cm

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10-4

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100

Ram

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tens

ity

00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

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100

Ram

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tens

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00 4000 8000 120001600020000Raman Shift[cm

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10-4

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100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

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100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

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ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

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ity


00 4000 8000 120001600020000Raman Shift[cm

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10-4

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100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

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10-4

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100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

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10-4

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00 4000 8000 120001600020000Raman Shift[cm

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10-4

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100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

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10-4

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100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

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10-4

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100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

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100

Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

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ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

10-2

10-1

100

Ram

an In

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ity



00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

an In

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ity














00 4000 8000 120001600020000Raman Shift[cm

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10-4

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100

Ram

an In

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ity

00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

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100

Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

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10-4

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100

Ram

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ity

00 4000 8000 120001600020000Raman Shift[cm

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10-4

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100

Ram

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ity



00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

10-2

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100

Ram

an In

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ity

00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

10-2

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100

Ram

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ity


00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

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100

Ram

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ity

00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

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100

Ram

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ity



00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

10-2

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100

Ram

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ity

00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

10-2

10-1

100

Ram

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ity


00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

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100

Ram

an In

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ity

00 4000 8000 120001600020000Raman Shift[cm

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10-4

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10-2

10-1

100

Ram

an In

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ity



00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

10-2

10-1

100

Ram

an In

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ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity










00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

10-2

10-1

100

Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

10-2

10-1

100

Ram

an In

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ity



00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

10-2

10-1

100

Ram

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tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

目次

1 序論 1

11 背景 1















18 目的 14

2 方法 15







1



3 結果考察 26










2

第 1 章

序論







ている




11 背景





ができる






1

第 1 章序論 2





























第 1 章序論 3








第 1 章序論 4


a

a2

1

C h

C h

T

θO

C

A

B

(a)

(b)

=(nm)

O

D

EFθ













pn2 +m2 + nm (12)

第 1 章序論 5





表される

θ = tan1p3m

2n+m(13)











うに表される

t1 =2m+ n

dR t2 =

2n+m


で表される




N = 2(n2 +m2 + nm)

dR(16)


第 1 章序論 6






t1q t2p = 1 (0 lt mp nq lt N ) (18)






(171)

(1110) (1210)

48 52 56 60 64 68

364964844244628532

5841036152796344196

125237298886884652556

1204536316208724104

2603681036916268140604

6321132168892392228

1964121108988292772

134830436448886832

14684441204108436

40

(119)

(128)

(137)

(146)

(99)

(118)

(127)

(136)

(145)

(154)

(109)

(108)

(117)

(126)

(135)

(88)

(144)

(153)

(162)

(116)

(115)

(114)

(113)

(125)

(124)

(123)

(122)

(107)

(106)

(105)

(104)

(98)

(97)

(96)

(134)

(133)

(132)

(131)

(130)

(143)

(142)

(141)

(140)

(152)

(151)

(150)

(161)

(160) (170)

(1010)

(112)

(121)

(120)

(155)

(163)

(147)

(139)(129)

zigzag

(111)

(103)

(95)

(87)

(138)

676

1324 728

1228

metal semiconductor

armchair




第 1 章序論 7





























第 1 章序論 8



れる量である


E = h (19)














保存から

hR = Eb Ea (110)





第 1 章序論 9





第 1 章序論 10



とする

Eo

i








呼ぶ

P = Ei (112)



= 0 + 1 cos 2rt (113)



P = Ei00ei cos 2it

+1

2Ei01ei cos 2(i r)t

+1

2Ei01ei cos 2(i + r)t (114)

第 1 章序論 11





















第 1 章序論 12













第 1 章序論 13











いる






ない














ると思われる

第 1 章序論 14



18 目的






第 2 章

方法








方程式

Miui =Xj

K(ij)(uj ui) (i = 1 N) (21)









15

第 2 章方法 16






Radial Tangential

(1)r

= 3650 (1)ti

= 2450 (1)to

= 982

(2)r

= 880 (2)ti

= 323 (2)to

= 040

(3)r

= 300 (3)ti

= 525 (3)to = 015

(4)r

= 192 (4)ti

= 229 (4)to









る

A1Rp1

Ap and B1Rp1

Bp (p = 1 N) (22)




い





ない

第 2 章方法 17

G

Gu

u


















ϕ

ϕ ϕ π6minusθyx

(b)(a) yz


sin( )

z

cos( 2)

φ

φ

r

to

ti

φ

to

i j

2

φ

rφtiφ

to

φi

j



第 2 章方法 18











る

0to= to + to

1 cos

2

(23)








0r= r + r cos

6

1 cos

2

(24)

0ti= ti + ti sin

6

1 cos

2

(25)






う


I0() L3S

3NXf=1

hn(f )i+ 1

f

X

0Pf

2

( f) (26)

第 2 章方法 19







Pf =X`13

P

u13(`)

0

13(`jf) (13 = x y z ` = 1 N f = 1 3N ) (27)







P =1

2

X`B

(k(B) + 2(B)

3

)

+nk(B) (B)

o R(` B)R(`B)

R(` B)2

1

3

(28)







数とする

R(`B) = R0(` B) + u(`0) u(`) (29)


u13(`)=XB

R(` B)

R(`B)

u13(`)=

XB

R(`B)

R13(`B)

R(`B) (210)


R(` B)

u13(`)= 13 (211)

第 2 章方法 20

R(`B)

u13(`)=X

R(`B)

R(`B)

R(`B)

u13(`)=

R(`B)

R13(`B)=

R13(`B)

R(`B) (212)

また式 (28) (210)よりP

u13(`)は次ぎの

u13

R(` B)

u13

R(`B)

u13の項


きる

Pf = X`B

R0(`B) ~(`jf)

R0(` B)(

0k(B) + 20

(B)

3

+0k(B) 0

(B)

R0(`B)R0(`B)

R0(`B)2

1

3

)

+

k(B) (B)

R0(` B)

(R0(` B)(`jf )R0(`B)(`jf )

R0(`B)

R0(`B) ~(`jf)

R0(` B)

2R0(` B)R0(` B)

R0(`B)2

)

(213)

ここで

0k(B)

k(B)

R(`B) と 0

(B)

(B)

R(`B)は (214)





0k 0

[A] [A3] [A3] [A2] [A2]

CH4a) C H (109) 1944

C2H6a) C C (150) 2016 128 313 231

C2H4a) C = C (132) 4890 165 650 260

C60b) C C (146) 128 230 001 230 030

C = C (140) 032 009 755 040 260 036

C60a) C C (146) 128 020 128 030 135 020

C = C (140) 000 020 540 070 450 050

SWCNc) C = C (142) 007 596 547

SWCNd) C = C (142) 004 47 40


b) S Guha et al



第 2 章方法 21




良点を述べる












う)






第 2 章方法 22





の出力)




















第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end



3 結果考察 26










2

第 1 章

序論







ている




11 背景





ができる






1

第 1 章序論 2





























第 1 章序論 3








第 1 章序論 4


a

a2

1

C h

C h

T

θO

C

A

B

(a)

(b)

=(nm)

O

D

EFθ













pn2 +m2 + nm (12)

第 1 章序論 5





表される

θ = tan1p3m

2n+m(13)











うに表される

t1 =2m+ n

dR t2 =

2n+m


で表される




N = 2(n2 +m2 + nm)

dR(16)


第 1 章序論 6






t1q t2p = 1 (0 lt mp nq lt N ) (18)






(171)

(1110) (1210)

48 52 56 60 64 68

364964844244628532

5841036152796344196

125237298886884652556

1204536316208724104

2603681036916268140604

6321132168892392228

1964121108988292772

134830436448886832

14684441204108436

40

(119)

(128)

(137)

(146)

(99)

(118)

(127)

(136)

(145)

(154)

(109)

(108)

(117)

(126)

(135)

(88)

(144)

(153)

(162)

(116)

(115)

(114)

(113)

(125)

(124)

(123)

(122)

(107)

(106)

(105)

(104)

(98)

(97)

(96)

(134)

(133)

(132)

(131)

(130)

(143)

(142)

(141)

(140)

(152)

(151)

(150)

(161)

(160) (170)

(1010)

(112)

(121)

(120)

(155)

(163)

(147)

(139)(129)

zigzag

(111)

(103)

(95)

(87)

(138)

676

1324 728

1228

metal semiconductor

armchair




第 1 章序論 7





























第 1 章序論 8



れる量である


E = h (19)














保存から

hR = Eb Ea (110)





第 1 章序論 9





第 1 章序論 10



とする

Eo

i








呼ぶ

P = Ei (112)



= 0 + 1 cos 2rt (113)



P = Ei00ei cos 2it

+1

2Ei01ei cos 2(i r)t

+1

2Ei01ei cos 2(i + r)t (114)

第 1 章序論 11





















第 1 章序論 12













第 1 章序論 13











いる






ない














ると思われる

第 1 章序論 14



18 目的






第 2 章

方法








方程式

Miui =Xj

K(ij)(uj ui) (i = 1 N) (21)









15

第 2 章方法 16






Radial Tangential

(1)r

= 3650 (1)ti

= 2450 (1)to

= 982

(2)r

= 880 (2)ti

= 323 (2)to

= 040

(3)r

= 300 (3)ti

= 525 (3)to = 015

(4)r

= 192 (4)ti

= 229 (4)to









る

A1Rp1

Ap and B1Rp1

Bp (p = 1 N) (22)




い





ない

第 2 章方法 17

G

Gu

u


















ϕ

ϕ ϕ π6minusθyx

(b)(a) yz


sin( )

z

cos( 2)

φ

φ

r

to

ti

φ

to

i j

2

φ

rφtiφ

to

φi

j



第 2 章方法 18











る

0to= to + to

1 cos

2

(23)








0r= r + r cos

6

1 cos

2

(24)

0ti= ti + ti sin

6

1 cos

2

(25)






う


I0() L3S

3NXf=1

hn(f )i+ 1

f

X

0Pf

2

( f) (26)

第 2 章方法 19







Pf =X`13

P

u13(`)

0

13(`jf) (13 = x y z ` = 1 N f = 1 3N ) (27)







P =1

2

X`B

(k(B) + 2(B)

3

)

+nk(B) (B)

o R(` B)R(`B)

R(` B)2

1

3

(28)







数とする

R(`B) = R0(` B) + u(`0) u(`) (29)


u13(`)=XB

R(` B)

R(`B)

u13(`)=

XB

R(`B)

R13(`B)

R(`B) (210)


R(` B)

u13(`)= 13 (211)

第 2 章方法 20

R(`B)

u13(`)=X

R(`B)

R(`B)

R(`B)

u13(`)=

R(`B)

R13(`B)=

R13(`B)

R(`B) (212)

また式 (28) (210)よりP

u13(`)は次ぎの

u13

R(` B)

u13

R(`B)

u13の項


きる

Pf = X`B

R0(`B) ~(`jf)

R0(` B)(

0k(B) + 20

(B)

3

+0k(B) 0

(B)

R0(`B)R0(`B)

R0(`B)2

1

3

)

+

k(B) (B)

R0(` B)

(R0(` B)(`jf )R0(`B)(`jf )

R0(`B)

R0(`B) ~(`jf)

R0(` B)

2R0(` B)R0(` B)

R0(`B)2

)

(213)

ここで

0k(B)

k(B)

R(`B) と 0

(B)

(B)

R(`B)は (214)





0k 0

[A] [A3] [A3] [A2] [A2]

CH4a) C H (109) 1944

C2H6a) C C (150) 2016 128 313 231

C2H4a) C = C (132) 4890 165 650 260

C60b) C C (146) 128 230 001 230 030

C = C (140) 032 009 755 040 260 036

C60a) C C (146) 128 020 128 030 135 020

C = C (140) 000 020 540 070 450 050

SWCNc) C = C (142) 007 596 547

SWCNd) C = C (142) 004 47 40


b) S Guha et al



第 2 章方法 21




良点を述べる












う)






第 2 章方法 22





の出力)




















第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

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100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

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10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

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an In

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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100

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an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

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an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

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00 4000 8000 120001600020000Raman Shift[cm

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10-3

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ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 1 章

序論







ている




11 背景





ができる






1

第 1 章序論 2





























第 1 章序論 3








第 1 章序論 4


a

a2

1

C h

C h

T

θO

C

A

B

(a)

(b)

=(nm)

O

D

EFθ













pn2 +m2 + nm (12)

第 1 章序論 5





表される

θ = tan1p3m

2n+m(13)











うに表される

t1 =2m+ n

dR t2 =

2n+m


で表される




N = 2(n2 +m2 + nm)

dR(16)


第 1 章序論 6






t1q t2p = 1 (0 lt mp nq lt N ) (18)






(171)

(1110) (1210)

48 52 56 60 64 68

364964844244628532

5841036152796344196

125237298886884652556

1204536316208724104

2603681036916268140604

6321132168892392228

1964121108988292772

134830436448886832

14684441204108436

40

(119)

(128)

(137)

(146)

(99)

(118)

(127)

(136)

(145)

(154)

(109)

(108)

(117)

(126)

(135)

(88)

(144)

(153)

(162)

(116)

(115)

(114)

(113)

(125)

(124)

(123)

(122)

(107)

(106)

(105)

(104)

(98)

(97)

(96)

(134)

(133)

(132)

(131)

(130)

(143)

(142)

(141)

(140)

(152)

(151)

(150)

(161)

(160) (170)

(1010)

(112)

(121)

(120)

(155)

(163)

(147)

(139)(129)

zigzag

(111)

(103)

(95)

(87)

(138)

676

1324 728

1228

metal semiconductor

armchair




第 1 章序論 7





























第 1 章序論 8



れる量である


E = h (19)














保存から

hR = Eb Ea (110)





第 1 章序論 9





第 1 章序論 10



とする

Eo

i








呼ぶ

P = Ei (112)



= 0 + 1 cos 2rt (113)



P = Ei00ei cos 2it

+1

2Ei01ei cos 2(i r)t

+1

2Ei01ei cos 2(i + r)t (114)

第 1 章序論 11





















第 1 章序論 12













第 1 章序論 13











いる






ない














ると思われる

第 1 章序論 14



18 目的






第 2 章

方法








方程式

Miui =Xj

K(ij)(uj ui) (i = 1 N) (21)









15

第 2 章方法 16






Radial Tangential

(1)r

= 3650 (1)ti

= 2450 (1)to

= 982

(2)r

= 880 (2)ti

= 323 (2)to

= 040

(3)r

= 300 (3)ti

= 525 (3)to = 015

(4)r

= 192 (4)ti

= 229 (4)to









る

A1Rp1

Ap and B1Rp1

Bp (p = 1 N) (22)




い





ない

第 2 章方法 17

G

Gu

u


















ϕ

ϕ ϕ π6minusθyx

(b)(a) yz


sin( )

z

cos( 2)

φ

φ

r

to

ti

φ

to

i j

2

φ

rφtiφ

to

φi

j



第 2 章方法 18











る

0to= to + to

1 cos

2

(23)








0r= r + r cos

6

1 cos

2

(24)

0ti= ti + ti sin

6

1 cos

2

(25)






う


I0() L3S

3NXf=1

hn(f )i+ 1

f

X

0Pf

2

( f) (26)

第 2 章方法 19







Pf =X`13

P

u13(`)

0

13(`jf) (13 = x y z ` = 1 N f = 1 3N ) (27)







P =1

2

X`B

(k(B) + 2(B)

3

)

+nk(B) (B)

o R(` B)R(`B)

R(` B)2

1

3

(28)







数とする

R(`B) = R0(` B) + u(`0) u(`) (29)


u13(`)=XB

R(` B)

R(`B)

u13(`)=

XB

R(`B)

R13(`B)

R(`B) (210)


R(` B)

u13(`)= 13 (211)

第 2 章方法 20

R(`B)

u13(`)=X

R(`B)

R(`B)

R(`B)

u13(`)=

R(`B)

R13(`B)=

R13(`B)

R(`B) (212)

また式 (28) (210)よりP

u13(`)は次ぎの

u13

R(` B)

u13

R(`B)

u13の項


きる

Pf = X`B

R0(`B) ~(`jf)

R0(` B)(

0k(B) + 20

(B)

3

+0k(B) 0

(B)

R0(`B)R0(`B)

R0(`B)2

1

3

)

+

k(B) (B)

R0(` B)

(R0(` B)(`jf )R0(`B)(`jf )

R0(`B)

R0(`B) ~(`jf)

R0(` B)

2R0(` B)R0(` B)

R0(`B)2

)

(213)

ここで

0k(B)

k(B)

R(`B) と 0

(B)

(B)

R(`B)は (214)





0k 0

[A] [A3] [A3] [A2] [A2]

CH4a) C H (109) 1944

C2H6a) C C (150) 2016 128 313 231

C2H4a) C = C (132) 4890 165 650 260

C60b) C C (146) 128 230 001 230 030

C = C (140) 032 009 755 040 260 036

C60a) C C (146) 128 020 128 030 135 020

C = C (140) 000 020 540 070 450 050

SWCNc) C = C (142) 007 596 547

SWCNd) C = C (142) 004 47 40


b) S Guha et al



第 2 章方法 21




良点を述べる












う)






第 2 章方法 22





の出力)




















第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 1 章序論 2





























第 1 章序論 3








第 1 章序論 4


a

a2

1

C h

C h

T

θO

C

A

B

(a)

(b)

=(nm)

O

D

EFθ













pn2 +m2 + nm (12)

第 1 章序論 5





表される

θ = tan1p3m

2n+m(13)











うに表される

t1 =2m+ n

dR t2 =

2n+m


で表される




N = 2(n2 +m2 + nm)

dR(16)


第 1 章序論 6






t1q t2p = 1 (0 lt mp nq lt N ) (18)






(171)

(1110) (1210)

48 52 56 60 64 68

364964844244628532

5841036152796344196

125237298886884652556

1204536316208724104

2603681036916268140604

6321132168892392228

1964121108988292772

134830436448886832

14684441204108436

40

(119)

(128)

(137)

(146)

(99)

(118)

(127)

(136)

(145)

(154)

(109)

(108)

(117)

(126)

(135)

(88)

(144)

(153)

(162)

(116)

(115)

(114)

(113)

(125)

(124)

(123)

(122)

(107)

(106)

(105)

(104)

(98)

(97)

(96)

(134)

(133)

(132)

(131)

(130)

(143)

(142)

(141)

(140)

(152)

(151)

(150)

(161)

(160) (170)

(1010)

(112)

(121)

(120)

(155)

(163)

(147)

(139)(129)

zigzag

(111)

(103)

(95)

(87)

(138)

676

1324 728

1228

metal semiconductor

armchair




第 1 章序論 7





























第 1 章序論 8



れる量である


E = h (19)














保存から

hR = Eb Ea (110)





第 1 章序論 9





第 1 章序論 10



とする

Eo

i








呼ぶ

P = Ei (112)



= 0 + 1 cos 2rt (113)



P = Ei00ei cos 2it

+1

2Ei01ei cos 2(i r)t

+1

2Ei01ei cos 2(i + r)t (114)

第 1 章序論 11





















第 1 章序論 12













第 1 章序論 13











いる






ない














ると思われる

第 1 章序論 14



18 目的






第 2 章

方法








方程式

Miui =Xj

K(ij)(uj ui) (i = 1 N) (21)









15

第 2 章方法 16






Radial Tangential

(1)r

= 3650 (1)ti

= 2450 (1)to

= 982

(2)r

= 880 (2)ti

= 323 (2)to

= 040

(3)r

= 300 (3)ti

= 525 (3)to = 015

(4)r

= 192 (4)ti

= 229 (4)to









る

A1Rp1

Ap and B1Rp1

Bp (p = 1 N) (22)




い





ない

第 2 章方法 17

G

Gu

u


















ϕ

ϕ ϕ π6minusθyx

(b)(a) yz


sin( )

z

cos( 2)

φ

φ

r

to

ti

φ

to

i j

2

φ

rφtiφ

to

φi

j



第 2 章方法 18











る

0to= to + to

1 cos

2

(23)








0r= r + r cos

6

1 cos

2

(24)

0ti= ti + ti sin

6

1 cos

2

(25)






う


I0() L3S

3NXf=1

hn(f )i+ 1

f

X

0Pf

2

( f) (26)

第 2 章方法 19







Pf =X`13

P

u13(`)

0

13(`jf) (13 = x y z ` = 1 N f = 1 3N ) (27)







P =1

2

X`B

(k(B) + 2(B)

3

)

+nk(B) (B)

o R(` B)R(`B)

R(` B)2

1

3

(28)







数とする

R(`B) = R0(` B) + u(`0) u(`) (29)


u13(`)=XB

R(` B)

R(`B)

u13(`)=

XB

R(`B)

R13(`B)

R(`B) (210)


R(` B)

u13(`)= 13 (211)

第 2 章方法 20

R(`B)

u13(`)=X

R(`B)

R(`B)

R(`B)

u13(`)=

R(`B)

R13(`B)=

R13(`B)

R(`B) (212)

また式 (28) (210)よりP

u13(`)は次ぎの

u13

R(` B)

u13

R(`B)

u13の項


きる

Pf = X`B

R0(`B) ~(`jf)

R0(` B)(

0k(B) + 20

(B)

3

+0k(B) 0

(B)

R0(`B)R0(`B)

R0(`B)2

1

3

)

+

k(B) (B)

R0(` B)

(R0(` B)(`jf )R0(`B)(`jf )

R0(`B)

R0(`B) ~(`jf)

R0(` B)

2R0(` B)R0(` B)

R0(`B)2

)

(213)

ここで

0k(B)

k(B)

R(`B) と 0

(B)

(B)

R(`B)は (214)





0k 0

[A] [A3] [A3] [A2] [A2]

CH4a) C H (109) 1944

C2H6a) C C (150) 2016 128 313 231

C2H4a) C = C (132) 4890 165 650 260

C60b) C C (146) 128 230 001 230 030

C = C (140) 032 009 755 040 260 036

C60a) C C (146) 128 020 128 030 135 020

C = C (140) 000 020 540 070 450 050

SWCNc) C = C (142) 007 596 547

SWCNd) C = C (142) 004 47 40


b) S Guha et al



第 2 章方法 21




良点を述べる












う)






第 2 章方法 22





の出力)




















第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 1 章序論 3








第 1 章序論 4


a

a2

1

C h

C h

T

θO

C

A

B

(a)

(b)

=(nm)

O

D

EFθ













pn2 +m2 + nm (12)

第 1 章序論 5





表される

θ = tan1p3m

2n+m(13)











うに表される

t1 =2m+ n

dR t2 =

2n+m


で表される




N = 2(n2 +m2 + nm)

dR(16)


第 1 章序論 6






t1q t2p = 1 (0 lt mp nq lt N ) (18)






(171)

(1110) (1210)

48 52 56 60 64 68

364964844244628532

5841036152796344196

125237298886884652556

1204536316208724104

2603681036916268140604

6321132168892392228

1964121108988292772

134830436448886832

14684441204108436

40

(119)

(128)

(137)

(146)

(99)

(118)

(127)

(136)

(145)

(154)

(109)

(108)

(117)

(126)

(135)

(88)

(144)

(153)

(162)

(116)

(115)

(114)

(113)

(125)

(124)

(123)

(122)

(107)

(106)

(105)

(104)

(98)

(97)

(96)

(134)

(133)

(132)

(131)

(130)

(143)

(142)

(141)

(140)

(152)

(151)

(150)

(161)

(160) (170)

(1010)

(112)

(121)

(120)

(155)

(163)

(147)

(139)(129)

zigzag

(111)

(103)

(95)

(87)

(138)

676

1324 728

1228

metal semiconductor

armchair




第 1 章序論 7





























第 1 章序論 8



れる量である


E = h (19)














保存から

hR = Eb Ea (110)





第 1 章序論 9





第 1 章序論 10



とする

Eo

i








呼ぶ

P = Ei (112)



= 0 + 1 cos 2rt (113)



P = Ei00ei cos 2it

+1

2Ei01ei cos 2(i r)t

+1

2Ei01ei cos 2(i + r)t (114)

第 1 章序論 11





















第 1 章序論 12













第 1 章序論 13











いる






ない














ると思われる

第 1 章序論 14



18 目的






第 2 章

方法








方程式

Miui =Xj

K(ij)(uj ui) (i = 1 N) (21)









15

第 2 章方法 16






Radial Tangential

(1)r

= 3650 (1)ti

= 2450 (1)to

= 982

(2)r

= 880 (2)ti

= 323 (2)to

= 040

(3)r

= 300 (3)ti

= 525 (3)to = 015

(4)r

= 192 (4)ti

= 229 (4)to









る

A1Rp1

Ap and B1Rp1

Bp (p = 1 N) (22)




い





ない

第 2 章方法 17

G

Gu

u


















ϕ

ϕ ϕ π6minusθyx

(b)(a) yz


sin( )

z

cos( 2)

φ

φ

r

to

ti

φ

to

i j

2

φ

rφtiφ

to

φi

j



第 2 章方法 18











る

0to= to + to

1 cos

2

(23)








0r= r + r cos

6

1 cos

2

(24)

0ti= ti + ti sin

6

1 cos

2

(25)






う


I0() L3S

3NXf=1

hn(f )i+ 1

f

X

0Pf

2

( f) (26)

第 2 章方法 19







Pf =X`13

P

u13(`)

0

13(`jf) (13 = x y z ` = 1 N f = 1 3N ) (27)







P =1

2

X`B

(k(B) + 2(B)

3

)

+nk(B) (B)

o R(` B)R(`B)

R(` B)2

1

3

(28)







数とする

R(`B) = R0(` B) + u(`0) u(`) (29)


u13(`)=XB

R(` B)

R(`B)

u13(`)=

XB

R(`B)

R13(`B)

R(`B) (210)


R(` B)

u13(`)= 13 (211)

第 2 章方法 20

R(`B)

u13(`)=X

R(`B)

R(`B)

R(`B)

u13(`)=

R(`B)

R13(`B)=

R13(`B)

R(`B) (212)

また式 (28) (210)よりP

u13(`)は次ぎの

u13

R(` B)

u13

R(`B)

u13の項


きる

Pf = X`B

R0(`B) ~(`jf)

R0(` B)(

0k(B) + 20

(B)

3

+0k(B) 0

(B)

R0(`B)R0(`B)

R0(`B)2

1

3

)

+

k(B) (B)

R0(` B)

(R0(` B)(`jf )R0(`B)(`jf )

R0(`B)

R0(`B) ~(`jf)

R0(` B)

2R0(` B)R0(` B)

R0(`B)2

)

(213)

ここで

0k(B)

k(B)

R(`B) と 0

(B)

(B)

R(`B)は (214)





0k 0

[A] [A3] [A3] [A2] [A2]

CH4a) C H (109) 1944

C2H6a) C C (150) 2016 128 313 231

C2H4a) C = C (132) 4890 165 650 260

C60b) C C (146) 128 230 001 230 030

C = C (140) 032 009 755 040 260 036

C60a) C C (146) 128 020 128 030 135 020

C = C (140) 000 020 540 070 450 050

SWCNc) C = C (142) 007 596 547

SWCNd) C = C (142) 004 47 40


b) S Guha et al



第 2 章方法 21




良点を述べる












う)






第 2 章方法 22





の出力)




















第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

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10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

an In

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

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100

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tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

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100

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an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 1 章序論 4


a

a2

1

C h

C h

T

θO

C

A

B

(a)

(b)

=(nm)

O

D

EFθ













pn2 +m2 + nm (12)

第 1 章序論 5





表される

θ = tan1p3m

2n+m(13)











うに表される

t1 =2m+ n

dR t2 =

2n+m


で表される




N = 2(n2 +m2 + nm)

dR(16)


第 1 章序論 6






t1q t2p = 1 (0 lt mp nq lt N ) (18)






(171)

(1110) (1210)

48 52 56 60 64 68

364964844244628532

5841036152796344196

125237298886884652556

1204536316208724104

2603681036916268140604

6321132168892392228

1964121108988292772

134830436448886832

14684441204108436

40

(119)

(128)

(137)

(146)

(99)

(118)

(127)

(136)

(145)

(154)

(109)

(108)

(117)

(126)

(135)

(88)

(144)

(153)

(162)

(116)

(115)

(114)

(113)

(125)

(124)

(123)

(122)

(107)

(106)

(105)

(104)

(98)

(97)

(96)

(134)

(133)

(132)

(131)

(130)

(143)

(142)

(141)

(140)

(152)

(151)

(150)

(161)

(160) (170)

(1010)

(112)

(121)

(120)

(155)

(163)

(147)

(139)(129)

zigzag

(111)

(103)

(95)

(87)

(138)

676

1324 728

1228

metal semiconductor

armchair




第 1 章序論 7





























第 1 章序論 8



れる量である


E = h (19)














保存から

hR = Eb Ea (110)





第 1 章序論 9





第 1 章序論 10



とする

Eo

i








呼ぶ

P = Ei (112)



= 0 + 1 cos 2rt (113)



P = Ei00ei cos 2it

+1

2Ei01ei cos 2(i r)t

+1

2Ei01ei cos 2(i + r)t (114)

第 1 章序論 11





















第 1 章序論 12













第 1 章序論 13











いる






ない














ると思われる

第 1 章序論 14



18 目的






第 2 章

方法








方程式

Miui =Xj

K(ij)(uj ui) (i = 1 N) (21)









15

第 2 章方法 16






Radial Tangential

(1)r

= 3650 (1)ti

= 2450 (1)to

= 982

(2)r

= 880 (2)ti

= 323 (2)to

= 040

(3)r

= 300 (3)ti

= 525 (3)to = 015

(4)r

= 192 (4)ti

= 229 (4)to









る

A1Rp1

Ap and B1Rp1

Bp (p = 1 N) (22)




い





ない

第 2 章方法 17

G

Gu

u


















ϕ

ϕ ϕ π6minusθyx

(b)(a) yz


sin( )

z

cos( 2)

φ

φ

r

to

ti

φ

to

i j

2

φ

rφtiφ

to

φi

j



第 2 章方法 18











る

0to= to + to

1 cos

2

(23)








0r= r + r cos

6

1 cos

2

(24)

0ti= ti + ti sin

6

1 cos

2

(25)






う


I0() L3S

3NXf=1

hn(f )i+ 1

f

X

0Pf

2

( f) (26)

第 2 章方法 19







Pf =X`13

P

u13(`)

0

13(`jf) (13 = x y z ` = 1 N f = 1 3N ) (27)







P =1

2

X`B

(k(B) + 2(B)

3

)

+nk(B) (B)

o R(` B)R(`B)

R(` B)2

1

3

(28)







数とする

R(`B) = R0(` B) + u(`0) u(`) (29)


u13(`)=XB

R(` B)

R(`B)

u13(`)=

XB

R(`B)

R13(`B)

R(`B) (210)


R(` B)

u13(`)= 13 (211)

第 2 章方法 20

R(`B)

u13(`)=X

R(`B)

R(`B)

R(`B)

u13(`)=

R(`B)

R13(`B)=

R13(`B)

R(`B) (212)

また式 (28) (210)よりP

u13(`)は次ぎの

u13

R(` B)

u13

R(`B)

u13の項


きる

Pf = X`B

R0(`B) ~(`jf)

R0(` B)(

0k(B) + 20

(B)

3

+0k(B) 0

(B)

R0(`B)R0(`B)

R0(`B)2

1

3

)

+

k(B) (B)

R0(` B)

(R0(` B)(`jf )R0(`B)(`jf )

R0(`B)

R0(`B) ~(`jf)

R0(` B)

2R0(` B)R0(` B)

R0(`B)2

)

(213)

ここで

0k(B)

k(B)

R(`B) と 0

(B)

(B)

R(`B)は (214)





0k 0

[A] [A3] [A3] [A2] [A2]

CH4a) C H (109) 1944

C2H6a) C C (150) 2016 128 313 231

C2H4a) C = C (132) 4890 165 650 260

C60b) C C (146) 128 230 001 230 030

C = C (140) 032 009 755 040 260 036

C60a) C C (146) 128 020 128 030 135 020

C = C (140) 000 020 540 070 450 050

SWCNc) C = C (142) 007 596 547

SWCNd) C = C (142) 004 47 40


b) S Guha et al



第 2 章方法 21




良点を述べる












う)






第 2 章方法 22





の出力)




















第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 1 章序論 5





表される

θ = tan1p3m

2n+m(13)











うに表される

t1 =2m+ n

dR t2 =

2n+m


で表される




N = 2(n2 +m2 + nm)

dR(16)


第 1 章序論 6






t1q t2p = 1 (0 lt mp nq lt N ) (18)






(171)

(1110) (1210)

48 52 56 60 64 68

364964844244628532

5841036152796344196

125237298886884652556

1204536316208724104

2603681036916268140604

6321132168892392228

1964121108988292772

134830436448886832

14684441204108436

40

(119)

(128)

(137)

(146)

(99)

(118)

(127)

(136)

(145)

(154)

(109)

(108)

(117)

(126)

(135)

(88)

(144)

(153)

(162)

(116)

(115)

(114)

(113)

(125)

(124)

(123)

(122)

(107)

(106)

(105)

(104)

(98)

(97)

(96)

(134)

(133)

(132)

(131)

(130)

(143)

(142)

(141)

(140)

(152)

(151)

(150)

(161)

(160) (170)

(1010)

(112)

(121)

(120)

(155)

(163)

(147)

(139)(129)

zigzag

(111)

(103)

(95)

(87)

(138)

676

1324 728

1228

metal semiconductor

armchair




第 1 章序論 7





























第 1 章序論 8



れる量である


E = h (19)














保存から

hR = Eb Ea (110)





第 1 章序論 9





第 1 章序論 10



とする

Eo

i








呼ぶ

P = Ei (112)



= 0 + 1 cos 2rt (113)



P = Ei00ei cos 2it

+1

2Ei01ei cos 2(i r)t

+1

2Ei01ei cos 2(i + r)t (114)

第 1 章序論 11





















第 1 章序論 12













第 1 章序論 13











いる






ない














ると思われる

第 1 章序論 14



18 目的






第 2 章

方法








方程式

Miui =Xj

K(ij)(uj ui) (i = 1 N) (21)









15

第 2 章方法 16






Radial Tangential

(1)r

= 3650 (1)ti

= 2450 (1)to

= 982

(2)r

= 880 (2)ti

= 323 (2)to

= 040

(3)r

= 300 (3)ti

= 525 (3)to = 015

(4)r

= 192 (4)ti

= 229 (4)to









る

A1Rp1

Ap and B1Rp1

Bp (p = 1 N) (22)




い





ない

第 2 章方法 17

G

Gu

u


















ϕ

ϕ ϕ π6minusθyx

(b)(a) yz


sin( )

z

cos( 2)

φ

φ

r

to

ti

φ

to

i j

2

φ

rφtiφ

to

φi

j



第 2 章方法 18











る

0to= to + to

1 cos

2

(23)








0r= r + r cos

6

1 cos

2

(24)

0ti= ti + ti sin

6

1 cos

2

(25)






う


I0() L3S

3NXf=1

hn(f )i+ 1

f

X

0Pf

2

( f) (26)

第 2 章方法 19







Pf =X`13

P

u13(`)

0

13(`jf) (13 = x y z ` = 1 N f = 1 3N ) (27)







P =1

2

X`B

(k(B) + 2(B)

3

)

+nk(B) (B)

o R(` B)R(`B)

R(` B)2

1

3

(28)







数とする

R(`B) = R0(` B) + u(`0) u(`) (29)


u13(`)=XB

R(` B)

R(`B)

u13(`)=

XB

R(`B)

R13(`B)

R(`B) (210)


R(` B)

u13(`)= 13 (211)

第 2 章方法 20

R(`B)

u13(`)=X

R(`B)

R(`B)

R(`B)

u13(`)=

R(`B)

R13(`B)=

R13(`B)

R(`B) (212)

また式 (28) (210)よりP

u13(`)は次ぎの

u13

R(` B)

u13

R(`B)

u13の項


きる

Pf = X`B

R0(`B) ~(`jf)

R0(` B)(

0k(B) + 20

(B)

3

+0k(B) 0

(B)

R0(`B)R0(`B)

R0(`B)2

1

3

)

+

k(B) (B)

R0(` B)

(R0(` B)(`jf )R0(`B)(`jf )

R0(`B)

R0(`B) ~(`jf)

R0(` B)

2R0(` B)R0(` B)

R0(`B)2

)

(213)

ここで

0k(B)

k(B)

R(`B) と 0

(B)

(B)

R(`B)は (214)





0k 0

[A] [A3] [A3] [A2] [A2]

CH4a) C H (109) 1944

C2H6a) C C (150) 2016 128 313 231

C2H4a) C = C (132) 4890 165 650 260

C60b) C C (146) 128 230 001 230 030

C = C (140) 032 009 755 040 260 036

C60a) C C (146) 128 020 128 030 135 020

C = C (140) 000 020 540 070 450 050

SWCNc) C = C (142) 007 596 547

SWCNd) C = C (142) 004 47 40


b) S Guha et al



第 2 章方法 21




良点を述べる












う)






第 2 章方法 22





の出力)




















第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 1 章序論 6






t1q t2p = 1 (0 lt mp nq lt N ) (18)






(171)

(1110) (1210)

48 52 56 60 64 68

364964844244628532

5841036152796344196

125237298886884652556

1204536316208724104

2603681036916268140604

6321132168892392228

1964121108988292772

134830436448886832

14684441204108436

40

(119)

(128)

(137)

(146)

(99)

(118)

(127)

(136)

(145)

(154)

(109)

(108)

(117)

(126)

(135)

(88)

(144)

(153)

(162)

(116)

(115)

(114)

(113)

(125)

(124)

(123)

(122)

(107)

(106)

(105)

(104)

(98)

(97)

(96)

(134)

(133)

(132)

(131)

(130)

(143)

(142)

(141)

(140)

(152)

(151)

(150)

(161)

(160) (170)

(1010)

(112)

(121)

(120)

(155)

(163)

(147)

(139)(129)

zigzag

(111)

(103)

(95)

(87)

(138)

676

1324 728

1228

metal semiconductor

armchair




第 1 章序論 7





























第 1 章序論 8



れる量である


E = h (19)














保存から

hR = Eb Ea (110)





第 1 章序論 9





第 1 章序論 10



とする

Eo

i








呼ぶ

P = Ei (112)



= 0 + 1 cos 2rt (113)



P = Ei00ei cos 2it

+1

2Ei01ei cos 2(i r)t

+1

2Ei01ei cos 2(i + r)t (114)

第 1 章序論 11





















第 1 章序論 12













第 1 章序論 13











いる






ない














ると思われる

第 1 章序論 14



18 目的






第 2 章

方法








方程式

Miui =Xj

K(ij)(uj ui) (i = 1 N) (21)









15

第 2 章方法 16






Radial Tangential

(1)r

= 3650 (1)ti

= 2450 (1)to

= 982

(2)r

= 880 (2)ti

= 323 (2)to

= 040

(3)r

= 300 (3)ti

= 525 (3)to = 015

(4)r

= 192 (4)ti

= 229 (4)to









る

A1Rp1

Ap and B1Rp1

Bp (p = 1 N) (22)




い





ない

第 2 章方法 17

G

Gu

u


















ϕ

ϕ ϕ π6minusθyx

(b)(a) yz


sin( )

z

cos( 2)

φ

φ

r

to

ti

φ

to

i j

2

φ

rφtiφ

to

φi

j



第 2 章方法 18











る

0to= to + to

1 cos

2

(23)








0r= r + r cos

6

1 cos

2

(24)

0ti= ti + ti sin

6

1 cos

2

(25)






う


I0() L3S

3NXf=1

hn(f )i+ 1

f

X

0Pf

2

( f) (26)

第 2 章方法 19







Pf =X`13

P

u13(`)

0

13(`jf) (13 = x y z ` = 1 N f = 1 3N ) (27)







P =1

2

X`B

(k(B) + 2(B)

3

)

+nk(B) (B)

o R(` B)R(`B)

R(` B)2

1

3

(28)







数とする

R(`B) = R0(` B) + u(`0) u(`) (29)


u13(`)=XB

R(` B)

R(`B)

u13(`)=

XB

R(`B)

R13(`B)

R(`B) (210)


R(` B)

u13(`)= 13 (211)

第 2 章方法 20

R(`B)

u13(`)=X

R(`B)

R(`B)

R(`B)

u13(`)=

R(`B)

R13(`B)=

R13(`B)

R(`B) (212)

また式 (28) (210)よりP

u13(`)は次ぎの

u13

R(` B)

u13

R(`B)

u13の項


きる

Pf = X`B

R0(`B) ~(`jf)

R0(` B)(

0k(B) + 20

(B)

3

+0k(B) 0

(B)

R0(`B)R0(`B)

R0(`B)2

1

3

)

+

k(B) (B)

R0(` B)

(R0(` B)(`jf )R0(`B)(`jf )

R0(`B)

R0(`B) ~(`jf)

R0(` B)

2R0(` B)R0(` B)

R0(`B)2

)

(213)

ここで

0k(B)

k(B)

R(`B) と 0

(B)

(B)

R(`B)は (214)





0k 0

[A] [A3] [A3] [A2] [A2]

CH4a) C H (109) 1944

C2H6a) C C (150) 2016 128 313 231

C2H4a) C = C (132) 4890 165 650 260

C60b) C C (146) 128 230 001 230 030

C = C (140) 032 009 755 040 260 036

C60a) C C (146) 128 020 128 030 135 020

C = C (140) 000 020 540 070 450 050

SWCNc) C = C (142) 007 596 547

SWCNd) C = C (142) 004 47 40


b) S Guha et al



第 2 章方法 21




良点を述べる












う)






第 2 章方法 22





の出力)




















第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

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ity










00 4000 8000 120001600020000Raman Shift[cm

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100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

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ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

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ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

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100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

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100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

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100

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tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-1

100

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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00 4000 8000 120001600020000Raman Shift[cm

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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100

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tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

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an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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00 4000 8000 120001600020000Raman Shift[cm

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ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 1 章序論 7





























第 1 章序論 8



れる量である


E = h (19)














保存から

hR = Eb Ea (110)





第 1 章序論 9





第 1 章序論 10



とする

Eo

i








呼ぶ

P = Ei (112)



= 0 + 1 cos 2rt (113)



P = Ei00ei cos 2it

+1

2Ei01ei cos 2(i r)t

+1

2Ei01ei cos 2(i + r)t (114)

第 1 章序論 11





















第 1 章序論 12













第 1 章序論 13











いる






ない














ると思われる

第 1 章序論 14



18 目的






第 2 章

方法








方程式

Miui =Xj

K(ij)(uj ui) (i = 1 N) (21)









15

第 2 章方法 16






Radial Tangential

(1)r

= 3650 (1)ti

= 2450 (1)to

= 982

(2)r

= 880 (2)ti

= 323 (2)to

= 040

(3)r

= 300 (3)ti

= 525 (3)to = 015

(4)r

= 192 (4)ti

= 229 (4)to









る

A1Rp1

Ap and B1Rp1

Bp (p = 1 N) (22)




い





ない

第 2 章方法 17

G

Gu

u


















ϕ

ϕ ϕ π6minusθyx

(b)(a) yz


sin( )

z

cos( 2)

φ

φ

r

to

ti

φ

to

i j

2

φ

rφtiφ

to

φi

j



第 2 章方法 18











る

0to= to + to

1 cos

2

(23)








0r= r + r cos

6

1 cos

2

(24)

0ti= ti + ti sin

6

1 cos

2

(25)






う


I0() L3S

3NXf=1

hn(f )i+ 1

f

X

0Pf

2

( f) (26)

第 2 章方法 19







Pf =X`13

P

u13(`)

0

13(`jf) (13 = x y z ` = 1 N f = 1 3N ) (27)







P =1

2

X`B

(k(B) + 2(B)

3

)

+nk(B) (B)

o R(` B)R(`B)

R(` B)2

1

3

(28)







数とする

R(`B) = R0(` B) + u(`0) u(`) (29)


u13(`)=XB

R(` B)

R(`B)

u13(`)=

XB

R(`B)

R13(`B)

R(`B) (210)


R(` B)

u13(`)= 13 (211)

第 2 章方法 20

R(`B)

u13(`)=X

R(`B)

R(`B)

R(`B)

u13(`)=

R(`B)

R13(`B)=

R13(`B)

R(`B) (212)

また式 (28) (210)よりP

u13(`)は次ぎの

u13

R(` B)

u13

R(`B)

u13の項


きる

Pf = X`B

R0(`B) ~(`jf)

R0(` B)(

0k(B) + 20

(B)

3

+0k(B) 0

(B)

R0(`B)R0(`B)

R0(`B)2

1

3

)

+

k(B) (B)

R0(` B)

(R0(` B)(`jf )R0(`B)(`jf )

R0(`B)

R0(`B) ~(`jf)

R0(` B)

2R0(` B)R0(` B)

R0(`B)2

)

(213)

ここで

0k(B)

k(B)

R(`B) と 0

(B)

(B)

R(`B)は (214)





0k 0

[A] [A3] [A3] [A2] [A2]

CH4a) C H (109) 1944

C2H6a) C C (150) 2016 128 313 231

C2H4a) C = C (132) 4890 165 650 260

C60b) C C (146) 128 230 001 230 030

C = C (140) 032 009 755 040 260 036

C60a) C C (146) 128 020 128 030 135 020

C = C (140) 000 020 540 070 450 050

SWCNc) C = C (142) 007 596 547

SWCNd) C = C (142) 004 47 40


b) S Guha et al



第 2 章方法 21




良点を述べる












う)






第 2 章方法 22





の出力)




















第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 1 章序論 8



れる量である


E = h (19)














保存から

hR = Eb Ea (110)





第 1 章序論 9





第 1 章序論 10



とする

Eo

i








呼ぶ

P = Ei (112)



= 0 + 1 cos 2rt (113)



P = Ei00ei cos 2it

+1

2Ei01ei cos 2(i r)t

+1

2Ei01ei cos 2(i + r)t (114)

第 1 章序論 11





















第 1 章序論 12













第 1 章序論 13











いる






ない














ると思われる

第 1 章序論 14



18 目的






第 2 章

方法








方程式

Miui =Xj

K(ij)(uj ui) (i = 1 N) (21)









15

第 2 章方法 16






Radial Tangential

(1)r

= 3650 (1)ti

= 2450 (1)to

= 982

(2)r

= 880 (2)ti

= 323 (2)to

= 040

(3)r

= 300 (3)ti

= 525 (3)to = 015

(4)r

= 192 (4)ti

= 229 (4)to









る

A1Rp1

Ap and B1Rp1

Bp (p = 1 N) (22)




い





ない

第 2 章方法 17

G

Gu

u


















ϕ

ϕ ϕ π6minusθyx

(b)(a) yz


sin( )

z

cos( 2)

φ

φ

r

to

ti

φ

to

i j

2

φ

rφtiφ

to

φi

j



第 2 章方法 18











る

0to= to + to

1 cos

2

(23)








0r= r + r cos

6

1 cos

2

(24)

0ti= ti + ti sin

6

1 cos

2

(25)






う


I0() L3S

3NXf=1

hn(f )i+ 1

f

X

0Pf

2

( f) (26)

第 2 章方法 19







Pf =X`13

P

u13(`)

0

13(`jf) (13 = x y z ` = 1 N f = 1 3N ) (27)







P =1

2

X`B

(k(B) + 2(B)

3

)

+nk(B) (B)

o R(` B)R(`B)

R(` B)2

1

3

(28)







数とする

R(`B) = R0(` B) + u(`0) u(`) (29)


u13(`)=XB

R(` B)

R(`B)

u13(`)=

XB

R(`B)

R13(`B)

R(`B) (210)


R(` B)

u13(`)= 13 (211)

第 2 章方法 20

R(`B)

u13(`)=X

R(`B)

R(`B)

R(`B)

u13(`)=

R(`B)

R13(`B)=

R13(`B)

R(`B) (212)

また式 (28) (210)よりP

u13(`)は次ぎの

u13

R(` B)

u13

R(`B)

u13の項


きる

Pf = X`B

R0(`B) ~(`jf)

R0(` B)(

0k(B) + 20

(B)

3

+0k(B) 0

(B)

R0(`B)R0(`B)

R0(`B)2

1

3

)

+

k(B) (B)

R0(` B)

(R0(` B)(`jf )R0(`B)(`jf )

R0(`B)

R0(`B) ~(`jf)

R0(` B)

2R0(` B)R0(` B)

R0(`B)2

)

(213)

ここで

0k(B)

k(B)

R(`B) と 0

(B)

(B)

R(`B)は (214)





0k 0

[A] [A3] [A3] [A2] [A2]

CH4a) C H (109) 1944

C2H6a) C C (150) 2016 128 313 231

C2H4a) C = C (132) 4890 165 650 260

C60b) C C (146) 128 230 001 230 030

C = C (140) 032 009 755 040 260 036

C60a) C C (146) 128 020 128 030 135 020

C = C (140) 000 020 540 070 450 050

SWCNc) C = C (142) 007 596 547

SWCNd) C = C (142) 004 47 40


b) S Guha et al



第 2 章方法 21




良点を述べる












う)






第 2 章方法 22





の出力)




















第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

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100

Ram

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ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

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an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 1 章序論 9





第 1 章序論 10



とする

Eo

i








呼ぶ

P = Ei (112)



= 0 + 1 cos 2rt (113)



P = Ei00ei cos 2it

+1

2Ei01ei cos 2(i r)t

+1

2Ei01ei cos 2(i + r)t (114)

第 1 章序論 11





















第 1 章序論 12













第 1 章序論 13











いる






ない














ると思われる

第 1 章序論 14



18 目的






第 2 章

方法








方程式

Miui =Xj

K(ij)(uj ui) (i = 1 N) (21)









15

第 2 章方法 16






Radial Tangential

(1)r

= 3650 (1)ti

= 2450 (1)to

= 982

(2)r

= 880 (2)ti

= 323 (2)to

= 040

(3)r

= 300 (3)ti

= 525 (3)to = 015

(4)r

= 192 (4)ti

= 229 (4)to









る

A1Rp1

Ap and B1Rp1

Bp (p = 1 N) (22)




い





ない

第 2 章方法 17

G

Gu

u


















ϕ

ϕ ϕ π6minusθyx

(b)(a) yz


sin( )

z

cos( 2)

φ

φ

r

to

ti

φ

to

i j

2

φ

rφtiφ

to

φi

j



第 2 章方法 18











る

0to= to + to

1 cos

2

(23)








0r= r + r cos

6

1 cos

2

(24)

0ti= ti + ti sin

6

1 cos

2

(25)






う


I0() L3S

3NXf=1

hn(f )i+ 1

f

X

0Pf

2

( f) (26)

第 2 章方法 19







Pf =X`13

P

u13(`)

0

13(`jf) (13 = x y z ` = 1 N f = 1 3N ) (27)







P =1

2

X`B

(k(B) + 2(B)

3

)

+nk(B) (B)

o R(` B)R(`B)

R(` B)2

1

3

(28)







数とする

R(`B) = R0(` B) + u(`0) u(`) (29)


u13(`)=XB

R(` B)

R(`B)

u13(`)=

XB

R(`B)

R13(`B)

R(`B) (210)


R(` B)

u13(`)= 13 (211)

第 2 章方法 20

R(`B)

u13(`)=X

R(`B)

R(`B)

R(`B)

u13(`)=

R(`B)

R13(`B)=

R13(`B)

R(`B) (212)

また式 (28) (210)よりP

u13(`)は次ぎの

u13

R(` B)

u13

R(`B)

u13の項


きる

Pf = X`B

R0(`B) ~(`jf)

R0(` B)(

0k(B) + 20

(B)

3

+0k(B) 0

(B)

R0(`B)R0(`B)

R0(`B)2

1

3

)

+

k(B) (B)

R0(` B)

(R0(` B)(`jf )R0(`B)(`jf )

R0(`B)

R0(`B) ~(`jf)

R0(` B)

2R0(` B)R0(` B)

R0(`B)2

)

(213)

ここで

0k(B)

k(B)

R(`B) と 0

(B)

(B)

R(`B)は (214)





0k 0

[A] [A3] [A3] [A2] [A2]

CH4a) C H (109) 1944

C2H6a) C C (150) 2016 128 313 231

C2H4a) C = C (132) 4890 165 650 260

C60b) C C (146) 128 230 001 230 030

C = C (140) 032 009 755 040 260 036

C60a) C C (146) 128 020 128 030 135 020

C = C (140) 000 020 540 070 450 050

SWCNc) C = C (142) 007 596 547

SWCNd) C = C (142) 004 47 40


b) S Guha et al



第 2 章方法 21




良点を述べる












う)






第 2 章方法 22





の出力)




















第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 1 章序論 10



とする

Eo

i








呼ぶ

P = Ei (112)



= 0 + 1 cos 2rt (113)



P = Ei00ei cos 2it

+1

2Ei01ei cos 2(i r)t

+1

2Ei01ei cos 2(i + r)t (114)

第 1 章序論 11





















第 1 章序論 12













第 1 章序論 13











いる






ない














ると思われる

第 1 章序論 14



18 目的






第 2 章

方法








方程式

Miui =Xj

K(ij)(uj ui) (i = 1 N) (21)









15

第 2 章方法 16






Radial Tangential

(1)r

= 3650 (1)ti

= 2450 (1)to

= 982

(2)r

= 880 (2)ti

= 323 (2)to

= 040

(3)r

= 300 (3)ti

= 525 (3)to = 015

(4)r

= 192 (4)ti

= 229 (4)to









る

A1Rp1

Ap and B1Rp1

Bp (p = 1 N) (22)




い





ない

第 2 章方法 17

G

Gu

u


















ϕ

ϕ ϕ π6minusθyx

(b)(a) yz


sin( )

z

cos( 2)

φ

φ

r

to

ti

φ

to

i j

2

φ

rφtiφ

to

φi

j



第 2 章方法 18











る

0to= to + to

1 cos

2

(23)








0r= r + r cos

6

1 cos

2

(24)

0ti= ti + ti sin

6

1 cos

2

(25)






う


I0() L3S

3NXf=1

hn(f )i+ 1

f

X

0Pf

2

( f) (26)

第 2 章方法 19







Pf =X`13

P

u13(`)

0

13(`jf) (13 = x y z ` = 1 N f = 1 3N ) (27)







P =1

2

X`B

(k(B) + 2(B)

3

)

+nk(B) (B)

o R(` B)R(`B)

R(` B)2

1

3

(28)







数とする

R(`B) = R0(` B) + u(`0) u(`) (29)


u13(`)=XB

R(` B)

R(`B)

u13(`)=

XB

R(`B)

R13(`B)

R(`B) (210)


R(` B)

u13(`)= 13 (211)

第 2 章方法 20

R(`B)

u13(`)=X

R(`B)

R(`B)

R(`B)

u13(`)=

R(`B)

R13(`B)=

R13(`B)

R(`B) (212)

また式 (28) (210)よりP

u13(`)は次ぎの

u13

R(` B)

u13

R(`B)

u13の項


きる

Pf = X`B

R0(`B) ~(`jf)

R0(` B)(

0k(B) + 20

(B)

3

+0k(B) 0

(B)

R0(`B)R0(`B)

R0(`B)2

1

3

)

+

k(B) (B)

R0(` B)

(R0(` B)(`jf )R0(`B)(`jf )

R0(`B)

R0(`B) ~(`jf)

R0(` B)

2R0(` B)R0(` B)

R0(`B)2

)

(213)

ここで

0k(B)

k(B)

R(`B) と 0

(B)

(B)

R(`B)は (214)





0k 0

[A] [A3] [A3] [A2] [A2]

CH4a) C H (109) 1944

C2H6a) C C (150) 2016 128 313 231

C2H4a) C = C (132) 4890 165 650 260

C60b) C C (146) 128 230 001 230 030

C = C (140) 032 009 755 040 260 036

C60a) C C (146) 128 020 128 030 135 020

C = C (140) 000 020 540 070 450 050

SWCNc) C = C (142) 007 596 547

SWCNd) C = C (142) 004 47 40


b) S Guha et al



第 2 章方法 21




良点を述べる












う)






第 2 章方法 22





の出力)




















第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 1 章序論 11





















第 1 章序論 12













第 1 章序論 13











いる






ない














ると思われる

第 1 章序論 14



18 目的






第 2 章

方法








方程式

Miui =Xj

K(ij)(uj ui) (i = 1 N) (21)









15

第 2 章方法 16






Radial Tangential

(1)r

= 3650 (1)ti

= 2450 (1)to

= 982

(2)r

= 880 (2)ti

= 323 (2)to

= 040

(3)r

= 300 (3)ti

= 525 (3)to = 015

(4)r

= 192 (4)ti

= 229 (4)to









る

A1Rp1

Ap and B1Rp1

Bp (p = 1 N) (22)




い





ない

第 2 章方法 17

G

Gu

u


















ϕ

ϕ ϕ π6minusθyx

(b)(a) yz


sin( )

z

cos( 2)

φ

φ

r

to

ti

φ

to

i j

2

φ

rφtiφ

to

φi

j



第 2 章方法 18











る

0to= to + to

1 cos

2

(23)








0r= r + r cos

6

1 cos

2

(24)

0ti= ti + ti sin

6

1 cos

2

(25)






う


I0() L3S

3NXf=1

hn(f )i+ 1

f

X

0Pf

2

( f) (26)

第 2 章方法 19







Pf =X`13

P

u13(`)

0

13(`jf) (13 = x y z ` = 1 N f = 1 3N ) (27)







P =1

2

X`B

(k(B) + 2(B)

3

)

+nk(B) (B)

o R(` B)R(`B)

R(` B)2

1

3

(28)







数とする

R(`B) = R0(` B) + u(`0) u(`) (29)


u13(`)=XB

R(` B)

R(`B)

u13(`)=

XB

R(`B)

R13(`B)

R(`B) (210)


R(` B)

u13(`)= 13 (211)

第 2 章方法 20

R(`B)

u13(`)=X

R(`B)

R(`B)

R(`B)

u13(`)=

R(`B)

R13(`B)=

R13(`B)

R(`B) (212)

また式 (28) (210)よりP

u13(`)は次ぎの

u13

R(` B)

u13

R(`B)

u13の項


きる

Pf = X`B

R0(`B) ~(`jf)

R0(` B)(

0k(B) + 20

(B)

3

+0k(B) 0

(B)

R0(`B)R0(`B)

R0(`B)2

1

3

)

+

k(B) (B)

R0(` B)

(R0(` B)(`jf )R0(`B)(`jf )

R0(`B)

R0(`B) ~(`jf)

R0(` B)

2R0(` B)R0(` B)

R0(`B)2

)

(213)

ここで

0k(B)

k(B)

R(`B) と 0

(B)

(B)

R(`B)は (214)





0k 0

[A] [A3] [A3] [A2] [A2]

CH4a) C H (109) 1944

C2H6a) C C (150) 2016 128 313 231

C2H4a) C = C (132) 4890 165 650 260

C60b) C C (146) 128 230 001 230 030

C = C (140) 032 009 755 040 260 036

C60a) C C (146) 128 020 128 030 135 020

C = C (140) 000 020 540 070 450 050

SWCNc) C = C (142) 007 596 547

SWCNd) C = C (142) 004 47 40


b) S Guha et al



第 2 章方法 21




良点を述べる












う)






第 2 章方法 22





の出力)




















第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

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100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

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100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

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00 4000 8000 120001600020000Raman Shift[cm

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00 4000 8000 120001600020000Raman Shift[cm

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100

Ram

an In

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ity

00 4000 8000 120001600020000Raman Shift[cm

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100

Ram

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ity



00 4000 8000 120001600020000Raman Shift[cm

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100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

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100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

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100

Ram

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ity

00 4000 8000 120001600020000Raman Shift[cm

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100

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an In

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ity



00 4000 8000 120001600020000Raman Shift[cm

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10-4

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10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

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100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

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10-4

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100

Ram

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tens

ity

00 4000 8000 120001600020000Raman Shift[cm

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

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100

Ram

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tens

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00 4000 8000 120001600020000Raman Shift[cm

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100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

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10-4

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100

Ram

an In

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ity

00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

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100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

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100

Ram

an In

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ity

00 4000 8000 120001600020000Raman Shift[cm

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Ram

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ity














00 4000 8000 120001600020000Raman Shift[cm

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00 4000 8000 120001600020000Raman Shift[cm

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

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Ram

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ity



00 4000 8000 120001600020000Raman Shift[cm

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

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00 4000 8000 120001600020000Raman Shift[cm

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00 4000 8000 120001600020000Raman Shift[cm

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

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100

Ram

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ity

00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

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10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

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10-1

100

Ram

an In

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ity

00 4000 8000 120001600020000Raman Shift[cm

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100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

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100

Ram

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tens

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00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

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100

Ram

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tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

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100

Ram

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tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

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100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

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ity


00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

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100

Ram

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tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 1 章序論 12













第 1 章序論 13











いる






ない














ると思われる

第 1 章序論 14



18 目的






第 2 章

方法








方程式

Miui =Xj

K(ij)(uj ui) (i = 1 N) (21)









15

第 2 章方法 16






Radial Tangential

(1)r

= 3650 (1)ti

= 2450 (1)to

= 982

(2)r

= 880 (2)ti

= 323 (2)to

= 040

(3)r

= 300 (3)ti

= 525 (3)to = 015

(4)r

= 192 (4)ti

= 229 (4)to









る

A1Rp1

Ap and B1Rp1

Bp (p = 1 N) (22)




い





ない

第 2 章方法 17

G

Gu

u


















ϕ

ϕ ϕ π6minusθyx

(b)(a) yz


sin( )

z

cos( 2)

φ

φ

r

to

ti

φ

to

i j

2

φ

rφtiφ

to

φi

j



第 2 章方法 18











る

0to= to + to

1 cos

2

(23)








0r= r + r cos

6

1 cos

2

(24)

0ti= ti + ti sin

6

1 cos

2

(25)






う


I0() L3S

3NXf=1

hn(f )i+ 1

f

X

0Pf

2

( f) (26)

第 2 章方法 19







Pf =X`13

P

u13(`)

0

13(`jf) (13 = x y z ` = 1 N f = 1 3N ) (27)







P =1

2

X`B

(k(B) + 2(B)

3

)

+nk(B) (B)

o R(` B)R(`B)

R(` B)2

1

3

(28)







数とする

R(`B) = R0(` B) + u(`0) u(`) (29)


u13(`)=XB

R(` B)

R(`B)

u13(`)=

XB

R(`B)

R13(`B)

R(`B) (210)


R(` B)

u13(`)= 13 (211)

第 2 章方法 20

R(`B)

u13(`)=X

R(`B)

R(`B)

R(`B)

u13(`)=

R(`B)

R13(`B)=

R13(`B)

R(`B) (212)

また式 (28) (210)よりP

u13(`)は次ぎの

u13

R(` B)

u13

R(`B)

u13の項


きる

Pf = X`B

R0(`B) ~(`jf)

R0(` B)(

0k(B) + 20

(B)

3

+0k(B) 0

(B)

R0(`B)R0(`B)

R0(`B)2

1

3

)

+

k(B) (B)

R0(` B)

(R0(` B)(`jf )R0(`B)(`jf )

R0(`B)

R0(`B) ~(`jf)

R0(` B)

2R0(` B)R0(` B)

R0(`B)2

)

(213)

ここで

0k(B)

k(B)

R(`B) と 0

(B)

(B)

R(`B)は (214)





0k 0

[A] [A3] [A3] [A2] [A2]

CH4a) C H (109) 1944

C2H6a) C C (150) 2016 128 313 231

C2H4a) C = C (132) 4890 165 650 260

C60b) C C (146) 128 230 001 230 030

C = C (140) 032 009 755 040 260 036

C60a) C C (146) 128 020 128 030 135 020

C = C (140) 000 020 540 070 450 050

SWCNc) C = C (142) 007 596 547

SWCNd) C = C (142) 004 47 40


b) S Guha et al



第 2 章方法 21




良点を述べる












う)






第 2 章方法 22





の出力)




















第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 1 章序論 13











いる






ない














ると思われる

第 1 章序論 14



18 目的






第 2 章

方法








方程式

Miui =Xj

K(ij)(uj ui) (i = 1 N) (21)









15

第 2 章方法 16






Radial Tangential

(1)r

= 3650 (1)ti

= 2450 (1)to

= 982

(2)r

= 880 (2)ti

= 323 (2)to

= 040

(3)r

= 300 (3)ti

= 525 (3)to = 015

(4)r

= 192 (4)ti

= 229 (4)to









る

A1Rp1

Ap and B1Rp1

Bp (p = 1 N) (22)




い





ない

第 2 章方法 17

G

Gu

u


















ϕ

ϕ ϕ π6minusθyx

(b)(a) yz


sin( )

z

cos( 2)

φ

φ

r

to

ti

φ

to

i j

2

φ

rφtiφ

to

φi

j



第 2 章方法 18











る

0to= to + to

1 cos

2

(23)








0r= r + r cos

6

1 cos

2

(24)

0ti= ti + ti sin

6

1 cos

2

(25)






う


I0() L3S

3NXf=1

hn(f )i+ 1

f

X

0Pf

2

( f) (26)

第 2 章方法 19







Pf =X`13

P

u13(`)

0

13(`jf) (13 = x y z ` = 1 N f = 1 3N ) (27)







P =1

2

X`B

(k(B) + 2(B)

3

)

+nk(B) (B)

o R(` B)R(`B)

R(` B)2

1

3

(28)







数とする

R(`B) = R0(` B) + u(`0) u(`) (29)


u13(`)=XB

R(` B)

R(`B)

u13(`)=

XB

R(`B)

R13(`B)

R(`B) (210)


R(` B)

u13(`)= 13 (211)

第 2 章方法 20

R(`B)

u13(`)=X

R(`B)

R(`B)

R(`B)

u13(`)=

R(`B)

R13(`B)=

R13(`B)

R(`B) (212)

また式 (28) (210)よりP

u13(`)は次ぎの

u13

R(` B)

u13

R(`B)

u13の項


きる

Pf = X`B

R0(`B) ~(`jf)

R0(` B)(

0k(B) + 20

(B)

3

+0k(B) 0

(B)

R0(`B)R0(`B)

R0(`B)2

1

3

)

+

k(B) (B)

R0(` B)

(R0(` B)(`jf )R0(`B)(`jf )

R0(`B)

R0(`B) ~(`jf)

R0(` B)

2R0(` B)R0(` B)

R0(`B)2

)

(213)

ここで

0k(B)

k(B)

R(`B) と 0

(B)

(B)

R(`B)は (214)





0k 0

[A] [A3] [A3] [A2] [A2]

CH4a) C H (109) 1944

C2H6a) C C (150) 2016 128 313 231

C2H4a) C = C (132) 4890 165 650 260

C60b) C C (146) 128 230 001 230 030

C = C (140) 032 009 755 040 260 036

C60a) C C (146) 128 020 128 030 135 020

C = C (140) 000 020 540 070 450 050

SWCNc) C = C (142) 007 596 547

SWCNd) C = C (142) 004 47 40


b) S Guha et al



第 2 章方法 21




良点を述べる












う)






第 2 章方法 22





の出力)




















第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

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100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

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10-1

100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

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ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

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100

Ram

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ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

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100

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tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

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tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

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10-1

100

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

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100

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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00 4000 8000 120001600020000Raman Shift[cm

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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00 4000 8000 120001600020000Raman Shift[cm

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tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

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an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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00 4000 8000 120001600020000Raman Shift[cm

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10-3

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ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 1 章序論 14



18 目的






第 2 章

方法








方程式

Miui =Xj

K(ij)(uj ui) (i = 1 N) (21)









15

第 2 章方法 16






Radial Tangential

(1)r

= 3650 (1)ti

= 2450 (1)to

= 982

(2)r

= 880 (2)ti

= 323 (2)to

= 040

(3)r

= 300 (3)ti

= 525 (3)to = 015

(4)r

= 192 (4)ti

= 229 (4)to









る

A1Rp1

Ap and B1Rp1

Bp (p = 1 N) (22)




い





ない

第 2 章方法 17

G

Gu

u


















ϕ

ϕ ϕ π6minusθyx

(b)(a) yz


sin( )

z

cos( 2)

φ

φ

r

to

ti

φ

to

i j

2

φ

rφtiφ

to

φi

j



第 2 章方法 18











る

0to= to + to

1 cos

2

(23)








0r= r + r cos

6

1 cos

2

(24)

0ti= ti + ti sin

6

1 cos

2

(25)






う


I0() L3S

3NXf=1

hn(f )i+ 1

f

X

0Pf

2

( f) (26)

第 2 章方法 19







Pf =X`13

P

u13(`)

0

13(`jf) (13 = x y z ` = 1 N f = 1 3N ) (27)







P =1

2

X`B

(k(B) + 2(B)

3

)

+nk(B) (B)

o R(` B)R(`B)

R(` B)2

1

3

(28)







数とする

R(`B) = R0(` B) + u(`0) u(`) (29)


u13(`)=XB

R(` B)

R(`B)

u13(`)=

XB

R(`B)

R13(`B)

R(`B) (210)


R(` B)

u13(`)= 13 (211)

第 2 章方法 20

R(`B)

u13(`)=X

R(`B)

R(`B)

R(`B)

u13(`)=

R(`B)

R13(`B)=

R13(`B)

R(`B) (212)

また式 (28) (210)よりP

u13(`)は次ぎの

u13

R(` B)

u13

R(`B)

u13の項


きる

Pf = X`B

R0(`B) ~(`jf)

R0(` B)(

0k(B) + 20

(B)

3

+0k(B) 0

(B)

R0(`B)R0(`B)

R0(`B)2

1

3

)

+

k(B) (B)

R0(` B)

(R0(` B)(`jf )R0(`B)(`jf )

R0(`B)

R0(`B) ~(`jf)

R0(` B)

2R0(` B)R0(` B)

R0(`B)2

)

(213)

ここで

0k(B)

k(B)

R(`B) と 0

(B)

(B)

R(`B)は (214)





0k 0

[A] [A3] [A3] [A2] [A2]

CH4a) C H (109) 1944

C2H6a) C C (150) 2016 128 313 231

C2H4a) C = C (132) 4890 165 650 260

C60b) C C (146) 128 230 001 230 030

C = C (140) 032 009 755 040 260 036

C60a) C C (146) 128 020 128 030 135 020

C = C (140) 000 020 540 070 450 050

SWCNc) C = C (142) 007 596 547

SWCNd) C = C (142) 004 47 40


b) S Guha et al



第 2 章方法 21




良点を述べる












う)






第 2 章方法 22





の出力)




















第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 2 章

方法








方程式

Miui =Xj

K(ij)(uj ui) (i = 1 N) (21)









15

第 2 章方法 16






Radial Tangential

(1)r

= 3650 (1)ti

= 2450 (1)to

= 982

(2)r

= 880 (2)ti

= 323 (2)to

= 040

(3)r

= 300 (3)ti

= 525 (3)to = 015

(4)r

= 192 (4)ti

= 229 (4)to









る

A1Rp1

Ap and B1Rp1

Bp (p = 1 N) (22)




い





ない

第 2 章方法 17

G

Gu

u


















ϕ

ϕ ϕ π6minusθyx

(b)(a) yz


sin( )

z

cos( 2)

φ

φ

r

to

ti

φ

to

i j

2

φ

rφtiφ

to

φi

j



第 2 章方法 18











る

0to= to + to

1 cos

2

(23)








0r= r + r cos

6

1 cos

2

(24)

0ti= ti + ti sin

6

1 cos

2

(25)






う


I0() L3S

3NXf=1

hn(f )i+ 1

f

X

0Pf

2

( f) (26)

第 2 章方法 19







Pf =X`13

P

u13(`)

0

13(`jf) (13 = x y z ` = 1 N f = 1 3N ) (27)







P =1

2

X`B

(k(B) + 2(B)

3

)

+nk(B) (B)

o R(` B)R(`B)

R(` B)2

1

3

(28)







数とする

R(`B) = R0(` B) + u(`0) u(`) (29)


u13(`)=XB

R(` B)

R(`B)

u13(`)=

XB

R(`B)

R13(`B)

R(`B) (210)


R(` B)

u13(`)= 13 (211)

第 2 章方法 20

R(`B)

u13(`)=X

R(`B)

R(`B)

R(`B)

u13(`)=

R(`B)

R13(`B)=

R13(`B)

R(`B) (212)

また式 (28) (210)よりP

u13(`)は次ぎの

u13

R(` B)

u13

R(`B)

u13の項


きる

Pf = X`B

R0(`B) ~(`jf)

R0(` B)(

0k(B) + 20

(B)

3

+0k(B) 0

(B)

R0(`B)R0(`B)

R0(`B)2

1

3

)

+

k(B) (B)

R0(` B)

(R0(` B)(`jf )R0(`B)(`jf )

R0(`B)

R0(`B) ~(`jf)

R0(` B)

2R0(` B)R0(` B)

R0(`B)2

)

(213)

ここで

0k(B)

k(B)

R(`B) と 0

(B)

(B)

R(`B)は (214)





0k 0

[A] [A3] [A3] [A2] [A2]

CH4a) C H (109) 1944

C2H6a) C C (150) 2016 128 313 231

C2H4a) C = C (132) 4890 165 650 260

C60b) C C (146) 128 230 001 230 030

C = C (140) 032 009 755 040 260 036

C60a) C C (146) 128 020 128 030 135 020

C = C (140) 000 020 540 070 450 050

SWCNc) C = C (142) 007 596 547

SWCNd) C = C (142) 004 47 40


b) S Guha et al



第 2 章方法 21




良点を述べる












う)






第 2 章方法 22





の出力)




















第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

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100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

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10-1

100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

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100

Ram

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ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

10-2

10-1

100

Ram

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ity



00 4000 8000 120001600020000Raman Shift[cm

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10-3

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-1

100

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ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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10-1

100

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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100

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an In

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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100

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と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

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an In

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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00 4000 8000 120001600020000Raman Shift[cm

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ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 2 章方法 16






Radial Tangential

(1)r

= 3650 (1)ti

= 2450 (1)to

= 982

(2)r

= 880 (2)ti

= 323 (2)to

= 040

(3)r

= 300 (3)ti

= 525 (3)to = 015

(4)r

= 192 (4)ti

= 229 (4)to









る

A1Rp1

Ap and B1Rp1

Bp (p = 1 N) (22)




い





ない

第 2 章方法 17

G

Gu

u


















ϕ

ϕ ϕ π6minusθyx

(b)(a) yz


sin( )

z

cos( 2)

φ

φ

r

to

ti

φ

to

i j

2

φ

rφtiφ

to

φi

j



第 2 章方法 18











る

0to= to + to

1 cos

2

(23)








0r= r + r cos

6

1 cos

2

(24)

0ti= ti + ti sin

6

1 cos

2

(25)






う


I0() L3S

3NXf=1

hn(f )i+ 1

f

X

0Pf

2

( f) (26)

第 2 章方法 19







Pf =X`13

P

u13(`)

0

13(`jf) (13 = x y z ` = 1 N f = 1 3N ) (27)







P =1

2

X`B

(k(B) + 2(B)

3

)

+nk(B) (B)

o R(` B)R(`B)

R(` B)2

1

3

(28)







数とする

R(`B) = R0(` B) + u(`0) u(`) (29)


u13(`)=XB

R(` B)

R(`B)

u13(`)=

XB

R(`B)

R13(`B)

R(`B) (210)


R(` B)

u13(`)= 13 (211)

第 2 章方法 20

R(`B)

u13(`)=X

R(`B)

R(`B)

R(`B)

u13(`)=

R(`B)

R13(`B)=

R13(`B)

R(`B) (212)

また式 (28) (210)よりP

u13(`)は次ぎの

u13

R(` B)

u13

R(`B)

u13の項


きる

Pf = X`B

R0(`B) ~(`jf)

R0(` B)(

0k(B) + 20

(B)

3

+0k(B) 0

(B)

R0(`B)R0(`B)

R0(`B)2

1

3

)

+

k(B) (B)

R0(` B)

(R0(` B)(`jf )R0(`B)(`jf )

R0(`B)

R0(`B) ~(`jf)

R0(` B)

2R0(` B)R0(` B)

R0(`B)2

)

(213)

ここで

0k(B)

k(B)

R(`B) と 0

(B)

(B)

R(`B)は (214)





0k 0

[A] [A3] [A3] [A2] [A2]

CH4a) C H (109) 1944

C2H6a) C C (150) 2016 128 313 231

C2H4a) C = C (132) 4890 165 650 260

C60b) C C (146) 128 230 001 230 030

C = C (140) 032 009 755 040 260 036

C60a) C C (146) 128 020 128 030 135 020

C = C (140) 000 020 540 070 450 050

SWCNc) C = C (142) 007 596 547

SWCNd) C = C (142) 004 47 40


b) S Guha et al



第 2 章方法 21




良点を述べる












う)






第 2 章方法 22





の出力)




















第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 2 章方法 17

G

Gu

u


















ϕ

ϕ ϕ π6minusθyx

(b)(a) yz


sin( )

z

cos( 2)

φ

φ

r

to

ti

φ

to

i j

2

φ

rφtiφ

to

φi

j



第 2 章方法 18











る

0to= to + to

1 cos

2

(23)








0r= r + r cos

6

1 cos

2

(24)

0ti= ti + ti sin

6

1 cos

2

(25)






う


I0() L3S

3NXf=1

hn(f )i+ 1

f

X

0Pf

2

( f) (26)

第 2 章方法 19







Pf =X`13

P

u13(`)

0

13(`jf) (13 = x y z ` = 1 N f = 1 3N ) (27)







P =1

2

X`B

(k(B) + 2(B)

3

)

+nk(B) (B)

o R(` B)R(`B)

R(` B)2

1

3

(28)







数とする

R(`B) = R0(` B) + u(`0) u(`) (29)


u13(`)=XB

R(` B)

R(`B)

u13(`)=

XB

R(`B)

R13(`B)

R(`B) (210)


R(` B)

u13(`)= 13 (211)

第 2 章方法 20

R(`B)

u13(`)=X

R(`B)

R(`B)

R(`B)

u13(`)=

R(`B)

R13(`B)=

R13(`B)

R(`B) (212)

また式 (28) (210)よりP

u13(`)は次ぎの

u13

R(` B)

u13

R(`B)

u13の項


きる

Pf = X`B

R0(`B) ~(`jf)

R0(` B)(

0k(B) + 20

(B)

3

+0k(B) 0

(B)

R0(`B)R0(`B)

R0(`B)2

1

3

)

+

k(B) (B)

R0(` B)

(R0(` B)(`jf )R0(`B)(`jf )

R0(`B)

R0(`B) ~(`jf)

R0(` B)

2R0(` B)R0(` B)

R0(`B)2

)

(213)

ここで

0k(B)

k(B)

R(`B) と 0

(B)

(B)

R(`B)は (214)





0k 0

[A] [A3] [A3] [A2] [A2]

CH4a) C H (109) 1944

C2H6a) C C (150) 2016 128 313 231

C2H4a) C = C (132) 4890 165 650 260

C60b) C C (146) 128 230 001 230 030

C = C (140) 032 009 755 040 260 036

C60a) C C (146) 128 020 128 030 135 020

C = C (140) 000 020 540 070 450 050

SWCNc) C = C (142) 007 596 547

SWCNd) C = C (142) 004 47 40


b) S Guha et al



第 2 章方法 21




良点を述べる












う)






第 2 章方法 22





の出力)




















第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 2 章方法 18











る

0to= to + to

1 cos

2

(23)








0r= r + r cos

6

1 cos

2

(24)

0ti= ti + ti sin

6

1 cos

2

(25)






う


I0() L3S

3NXf=1

hn(f )i+ 1

f

X

0Pf

2

( f) (26)

第 2 章方法 19







Pf =X`13

P

u13(`)

0

13(`jf) (13 = x y z ` = 1 N f = 1 3N ) (27)







P =1

2

X`B

(k(B) + 2(B)

3

)

+nk(B) (B)

o R(` B)R(`B)

R(` B)2

1

3

(28)







数とする

R(`B) = R0(` B) + u(`0) u(`) (29)


u13(`)=XB

R(` B)

R(`B)

u13(`)=

XB

R(`B)

R13(`B)

R(`B) (210)


R(` B)

u13(`)= 13 (211)

第 2 章方法 20

R(`B)

u13(`)=X

R(`B)

R(`B)

R(`B)

u13(`)=

R(`B)

R13(`B)=

R13(`B)

R(`B) (212)

また式 (28) (210)よりP

u13(`)は次ぎの

u13

R(` B)

u13

R(`B)

u13の項


きる

Pf = X`B

R0(`B) ~(`jf)

R0(` B)(

0k(B) + 20

(B)

3

+0k(B) 0

(B)

R0(`B)R0(`B)

R0(`B)2

1

3

)

+

k(B) (B)

R0(` B)

(R0(` B)(`jf )R0(`B)(`jf )

R0(`B)

R0(`B) ~(`jf)

R0(` B)

2R0(` B)R0(` B)

R0(`B)2

)

(213)

ここで

0k(B)

k(B)

R(`B) と 0

(B)

(B)

R(`B)は (214)





0k 0

[A] [A3] [A3] [A2] [A2]

CH4a) C H (109) 1944

C2H6a) C C (150) 2016 128 313 231

C2H4a) C = C (132) 4890 165 650 260

C60b) C C (146) 128 230 001 230 030

C = C (140) 032 009 755 040 260 036

C60a) C C (146) 128 020 128 030 135 020

C = C (140) 000 020 540 070 450 050

SWCNc) C = C (142) 007 596 547

SWCNd) C = C (142) 004 47 40


b) S Guha et al



第 2 章方法 21




良点を述べる












う)






第 2 章方法 22





の出力)




















第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 2 章方法 19







Pf =X`13

P

u13(`)

0

13(`jf) (13 = x y z ` = 1 N f = 1 3N ) (27)







P =1

2

X`B

(k(B) + 2(B)

3

)

+nk(B) (B)

o R(` B)R(`B)

R(` B)2

1

3

(28)







数とする

R(`B) = R0(` B) + u(`0) u(`) (29)


u13(`)=XB

R(` B)

R(`B)

u13(`)=

XB

R(`B)

R13(`B)

R(`B) (210)


R(` B)

u13(`)= 13 (211)

第 2 章方法 20

R(`B)

u13(`)=X

R(`B)

R(`B)

R(`B)

u13(`)=

R(`B)

R13(`B)=

R13(`B)

R(`B) (212)

また式 (28) (210)よりP

u13(`)は次ぎの

u13

R(` B)

u13

R(`B)

u13の項


きる

Pf = X`B

R0(`B) ~(`jf)

R0(` B)(

0k(B) + 20

(B)

3

+0k(B) 0

(B)

R0(`B)R0(`B)

R0(`B)2

1

3

)

+

k(B) (B)

R0(` B)

(R0(` B)(`jf )R0(`B)(`jf )

R0(`B)

R0(`B) ~(`jf)

R0(` B)

2R0(` B)R0(` B)

R0(`B)2

)

(213)

ここで

0k(B)

k(B)

R(`B) と 0

(B)

(B)

R(`B)は (214)





0k 0

[A] [A3] [A3] [A2] [A2]

CH4a) C H (109) 1944

C2H6a) C C (150) 2016 128 313 231

C2H4a) C = C (132) 4890 165 650 260

C60b) C C (146) 128 230 001 230 030

C = C (140) 032 009 755 040 260 036

C60a) C C (146) 128 020 128 030 135 020

C = C (140) 000 020 540 070 450 050

SWCNc) C = C (142) 007 596 547

SWCNd) C = C (142) 004 47 40


b) S Guha et al



第 2 章方法 21




良点を述べる












う)






第 2 章方法 22





の出力)




















第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 2 章方法 20

R(`B)

u13(`)=X

R(`B)

R(`B)

R(`B)

u13(`)=

R(`B)

R13(`B)=

R13(`B)

R(`B) (212)

また式 (28) (210)よりP

u13(`)は次ぎの

u13

R(` B)

u13

R(`B)

u13の項


きる

Pf = X`B

R0(`B) ~(`jf)

R0(` B)(

0k(B) + 20

(B)

3

+0k(B) 0

(B)

R0(`B)R0(`B)

R0(`B)2

1

3

)

+

k(B) (B)

R0(` B)

(R0(` B)(`jf )R0(`B)(`jf )

R0(`B)

R0(`B) ~(`jf)

R0(` B)

2R0(` B)R0(` B)

R0(`B)2

)

(213)

ここで

0k(B)

k(B)

R(`B) と 0

(B)

(B)

R(`B)は (214)





0k 0

[A] [A3] [A3] [A2] [A2]

CH4a) C H (109) 1944

C2H6a) C C (150) 2016 128 313 231

C2H4a) C = C (132) 4890 165 650 260

C60b) C C (146) 128 230 001 230 030

C = C (140) 032 009 755 040 260 036

C60a) C C (146) 128 020 128 030 135 020

C = C (140) 000 020 540 070 450 050

SWCNc) C = C (142) 007 596 547

SWCNd) C = C (142) 004 47 40


b) S Guha et al



第 2 章方法 21




良点を述べる












う)






第 2 章方法 22





の出力)




















第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 2 章方法 21




良点を述べる












う)






第 2 章方法 22





の出力)




















第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 2 章方法 22





の出力)




















第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 2 章方法 23




















るようになる








第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 2 章方法 24





















第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 2 章方法 25



第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 3 章

結果考察




















26



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

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10-1

100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

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00 4000 8000 120001600020000Raman Shift[cm

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00 4000 8000 120001600020000Raman Shift[cm

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100

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00 4000 8000 120001600020000Raman Shift[cm

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100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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100

Ram

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れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

10-2

10-1

100

Ram

an In

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ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

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100

Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

10-2

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100

Ram

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

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100

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ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

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10-1

100

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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00 4000 8000 120001600020000Raman Shift[cm

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00 4000 8000 120001600020000Raman Shift[cm

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00 4000 8000 120001600020000Raman Shift[cm

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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00 4000 8000 120001600020000Raman Shift[cm

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と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

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an In

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

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00 4000 8000 120001600020000Raman Shift[cm

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10-3

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ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

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00 4000 8000 120001600020000Raman Shift[cm

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an In

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00 4000 8000 120001600020000Raman Shift[cm

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Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-1

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Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

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Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

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Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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10-1

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

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00 4000 8000 120001600020000Raman Shift[cm

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00 4000 8000 120001600020000Raman Shift[cm

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00 4000 8000 120001600020000Raman Shift[cm

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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10-1

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

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00 4000 8000 120001600020000Raman Shift[cm

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00 4000 8000 120001600020000Raman Shift[cm

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

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10-1

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Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

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00 4000 8000 120001600020000Raman Shift[cm

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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Ram

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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10-1

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Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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10-2

10-1

100

Ram

an In

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れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

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Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

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Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

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Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

10-2

10-1

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Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

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10-2

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Ram

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ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

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Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

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Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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10-1

100

Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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10-1

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Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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10-1

100

Ram

an In

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ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

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10-4

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10-1

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Ram

an In

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ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

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100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

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100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

10-2

10-1

100

Ram

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ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

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10-1

100

Ram

an In

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ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

10-2

10-1

100

Ram

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ity



00 4000 8000 120001600020000Raman Shift[cm

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10-3

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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100

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ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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Ram

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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00 4000 8000 120001600020000Raman Shift[cm

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tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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100

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an In

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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00 4000 8000 120001600020000Raman Shift[cm

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10-3

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ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity









00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

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10-3

10-2

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

10-2

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100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

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10-3

10-2

10-1

100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

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Ram

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ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

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10-3

10-2

10-1

100

Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

10-2

10-1

100

Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

10-2

10-1

100

Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

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10-3

10-2

10-1

100

Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

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10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity














00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

an In

tens

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

an In

tens

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

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100

Ram

an In

tens

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00 4000 8000 120001600020000Raman Shift[cm

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10-4

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100

Ram

an In

tens

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00 4000 8000 120001600020000Raman Shift[cm

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100

Ram

an In

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ity










00 4000 8000 120001600020000Raman Shift[cm

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100

Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

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100

Ram

an In

tens

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

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10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

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10-3

10-2

10-1

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Ram

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ity



00 4000 8000 120001600020000Raman Shift[cm

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10-3

10-2

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

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10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

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Ram

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

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ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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ity


00 4000 8000 120001600020000Raman Shift[cm

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10-3

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10-1

100

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an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

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10-1

100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

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100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

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100

Ram

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ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

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10-4

10-3

10-2

10-1

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

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10-3

10-2

10-1

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

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10-2

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00 4000 8000 120001600020000Raman Shift[cm

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10-2

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

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10-3

10-2

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Ram

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00 4000 8000 120001600020000Raman Shift[cm

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10-3

10-2

10-1

100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

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10-3

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く調べる




00 4000 8000 120001600020000Raman Shift[cm

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10-3

10-2

10-1

100

Ram

an In

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00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

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100

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an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

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an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

10-2

10-1

100

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an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

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100

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

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100

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an In

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

10-2

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100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

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an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity










00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

10-2

10-1

100

Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

10-2

10-1

100

Ram

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

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100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

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an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

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10-1

100

Ram

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

tens

ity

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

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10-1

100

Ram

an In

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ity








れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

10-2

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100

Ram

an In

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

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10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

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ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

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10-1

100

Ram

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

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100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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100

Ram

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00 4000 8000 120001600020000Raman Shift[cm

-1]

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10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

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ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

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an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end







れている








なっている

00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity
















00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end








00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity








く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end



く調べる




00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity





と言える






00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity



00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity


00 4000 8000 120001600020000Raman Shift[cm

-1]

10-4

10-3

10-2

10-1

100

Ram

an In

tens

ity

















しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end








しれない













(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


(a)17cm1 E2g (b)118cm1 E1g


(f)1587cm1A1g (g)1591cm1E2g







(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


(a)20cm1 E2g (b)121cm1 E1g


(f)1585cm1E1g (g)1587cm1A1g (e)1362cm1












(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end



(85)欠陥 1個 1368cm1 (96)欠陥 1個 1274cm1

(112)欠陥 1個 1380cm1 (82)欠陥 1個 1380cm1

(104)欠陥 1個 1368cm1 (105)欠陥 1個 1377cm1


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


(112)欠陥 2個 1381cm1 (112)欠陥 3個 1349cm1





ると言える

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

第 4 章

















55

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

参考文献













lund K A Williams




Phys RevB 57 4145 (1998)





56

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

参考文献 57




Sience 273 483 (1996)

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

付録 A





c



c

c




c


c

c date 95111

c



c [program start]

c


58


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


parameter (n=4000)



c



c


read(61)nn2

read(61)t

do 10 i=1nn2


10 continue

read(61) nnnmtheta

close(61)

c

c


c


do 20 i=1nn2

k=1

ii1(i1)=i

iic(i)=i

do 30 j=1nn2


c


c


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z(j)-z(i)

kr(ik-1)=0

endif

30 continue

c


c

do 210 j=1nn2

z2=z(j)+t



k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z2-z(i)

kr(ik-1)=1

endif

210 continue

c

do 220 j=1nn2

z3=z(j)-t




k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


k=k+1

ii1(ik)=j

ic(ik-1)=ii1(ik)

rr(ik-1)=z3-z(i)

kr(ik-1)=-1

endif

220 continue

if(kne4) then


endif

c if(kne4) stopkne4

c if(kne4) stop k


80 format(5i5)

20 continue

close(60)

c


c


do 120 i=1nn2

k=1

ii1(i1)=i

do 130 j=1nn2


c


c


k=k+1

ii1(ik)=j

goto 130

endif

130 continue

if(keq2) then

ii1(i3)=0

ii1(i4)=0

else if(keq3) then

ii1(i4)=0

endif


180 format(4i5)

120 continue

close(60)

c

c sa

c


do 310 i=1nn2


320 format(1i53i53f105)

310 continue

close(60)

c

c


write(60351) t


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


351 format(f2520)

do 330 i=1nn2



330 continue

write(60) nnnmtheta

close(60)

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end




c



c


c

c date 961007






c

c

c





c






c


c

include nk-size



c

logical lw

complex16 oDV











dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end









dimension nss(nk)

c

nij=nj

pi=atan(10d0)40d0

eps=10d-16

c

ppp=66890

write()165(ppp678)(-1)

c


c cc 光速度

c

pm=120d0(6022137d0)

cc=299792458d0

do i=1n1

epo(i)=00d0

end do

c

c


do i=1nk

nss(i)=0

end do

c nss=0

enk=00d0

do i=1ndmax1

if(mod(i2)eq1) then

nss(i)=3+nss(i)

else

nss(i)=6+nss(i)

endif

end do


c


c か

c =10 Tpi まで

factor = 100d0

c

c nn2 原子数

c


read(61) nn2


read(61) tacc

c



do 10 i=1nn2



10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


10 continue

close(61)

c

aa=142d0

c


c


c



21 format(5f2520)

close(61)

c


c



ampdaa)

c

c


c

c



ampdaaaratoati)

c




c

kkk=0

dkmax=pitfactor



dk=10d0


c dk=4919024d010

c write()10d0dktpi

c dk=d0

c


c

do 20 i=1nj


rt=10d0dkfloat(i-1)

c


c



c




c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end



c


c

cc if(ieq1) then

cc nnv=n

cc else

cc nnv=0

cc end if

c

nnv=n



c


c

ekk1=00d0

k=0

do 30 j=1n

if(ieq1) then

if(e(j)lteps)then


epo(j)=abs(e(j))

endif

else

epo(j)=e(j)00d0

endif

cc endif

c

c

c

c

k=k+1

30 continue

do j=1n


end do

c


c

ig=1

if(ieqig) then

do j=1n

if(jnen) then

ek(j)=eee(ji)

do jj=1n

vk(jjj)=v(jjj)

end do

else

ek(n)=eee(n-2i)

ek(n-2)=eee(ni)

do jk=1n

vk(jkn)=v(jkn-2)

vk(jkn-2)=v(jkn)

end do

end if

end do


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


endif

cc

121 continue

c


c

20 continue

c


c

c


c do i=n1-50n1

c write(60111)i



c end do

c close (60)

c







c


c


c

kl=0

do 40 j=1nn23

c

c j が奇数

c


do 50 i=1nj

kl=kl+1

rt=dkfloat(i-1)tpi


100 format(f105 f125)

50 continue

c

c j が偶数

c

else

do 70 i=nj1-1

kl=kl+1

rt= dkfloat(i-1)tpi


70 continue

endif

c

40 continue


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


c

close(60)

write()kl

c



c

cc kp=0


nn=int(nn238)+1

c

kpp=0

do jji=1nn


if(kppeq1) goto 210


kpp=kpp+1


else


endif

c

write(60)

do i=1nn23



else


endif

200 format(10000f104)

end do

write(60)

end do

210 continue

close(60)

c check

c


c


c



itest=0

c

c

nvk =116

c

if(itesteq1) then

c


do i=1n

write(60108)i ek(i)


end do

close(60)



do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


do i=1nn2




end do

close(60)

c

end if

c

stop

end

c-------------------------------------------------------------------c

c

c


c

c

c-------------------------------------------------------------------c







dimension daa(nkns)

dimension nss(nk)

c

c

c

pi=atan(10d0)40d0

aa=142d0

eps2=10d-6


c

dn(1)=aa

dn(2)=dsqrt(30d0)aa

dn(3)=20d0aa

dn(4)=dsqrt(70d0)aa

c


c


c


c

do i=1nn2

c



qqq(i)=pi20d0

goto 18

else

qqq(i)=pi30d020d0

goto 18

endif

endif

c


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


c



qqq(i)=00d0

goto 18

else

qqq(i)=pi

goto 18

endif

endif

c

c


c


if(x(i)ge00d0) then


goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c


if(x(i)gt00d0) then

qqq(i)=qqq(i)

goto 18

else

qqq(i)=qqq(i)+pi

goto 18

endif

endif

c

18 continue



end do

rr=ch(20d0pi)


write(60) nn2

write(60)

do i=1nn2


12 format(C3f105)

end do

close(60)

c

c rrtube の半径

c

rr=ch(20d0pi)

do i=1nn2

xx(i)=rrqqq(i)

end do

c write()20pirrch


c


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


c

c


c

c


c

c

do 10 i=1nn2


k=0

c


c

do 60 ii=1nan

do 30 j=1nn2

c

c

st=00d0

if(iieq1) then

c


c




c


c

c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1


ic(ik)=j

rz(ik)=z(j)-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

123 continue

endif

30 continue

c

c



c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


c

do 40 j=1nn2



z2=z(j)+float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z2-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif

end do

124 continue

40 continue

c

c 外(-t)

c

do 50 j=1nn2



z3=z(j)-float(ii)t


c

do ijj=1ndmax1

dmax=dn(ijj)+01d0

if(ijjeq1) then

dmin=03d0

else

dmin=dn(ijj-1)+01d0

endif

c


k=k+1

ic(ik)=j

rz(ik)=z3-z(i)

iken(ik)=ijj

qka(ik)=x1


nakc(ik)=iii


amp+(y(j)-y(i))2)

endif


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


end do

125 continue

50 continue

60 continue

c


c

nss(i)=k

nssmax=18

if(kltnssmax) then


endif


10 continue

return

end

c-------------------------------------------------------------------c

c

c


c

c-------------------------------------------------------------------c






dimension nss(nk)

data oi(00d010d0)

c

c

pi=40atan(10)

c

c D の初期化

c

do 1 i=1n1

do 2 j=1n

oD(ij)=(00d000d0)

2 continue

1 continue

c

c

c pm 質量cc光速

pm=120d0(6022137d0)

cc=299792458d0

c

do 100 i=1nn2

k=0

do 110 ii=1nss(i)

kp=ic(iii)

do 5 j=13

do 6 jj=13

c

kj=j+(i-1)3

kjj=jj+(kp-1)3

al=a(iiijjj)



amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


amp +oD(kjkjj)

6 continue

5 continue

110 continue

100 continue

c

do 10 i=1nn2

k=0

do 20 ii=1nss(i)

do j=13

do jj=13

k=k+1

al=a(iiijjj)

oD(j+(i-1)3jj+(i-1)3)=oD(j+(i-1)3jj+(i-1)3)

amp +al(pm01d0)

end do

end do

20 continue


10 continue

write()ok

return

end

c------------------------------------------------abs(cos(st1))-------------------c

c


c

c

c------------------------------------------------------------------c



ampdaaaratoati)









dimension nss(nk)

c

aa=142d0

pi=atan(10d0)40d0

eps2=10d-6

rr=ch(20pi)

c

c



fr(1)=365d0

fti(1)=245d0

fto(1)=982d0

c

fr(2)=880d0

fti(2)=-323d0

fto(2)=-0400d0


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


c

fr(3)=300d0

fti(3)=-525d0

fto(3)=015d0

c

fr(4)=-192d0

fti(4)=229d0

fto(4)=-058d0

c

c

c

c


c


c




irst=0

c


do 20 i=1nn2

tr=00d0

do 30 ii=1nss(i)

tr=00

ij=ic(iii)

c


c

c

c


c

do ijj=1ndmax1

c


c



tr=-tr

endif

c

c



st2=pi20d0

else

st2=-pi20d0

end if

else

st2=atan(rz(iii)tr)

endif

c

c

st=qqq(i)







fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end






fti1=fr(ijj)+



c fto1=fti(ijj)

c fti1=fr(ijj)

c fr1=fto(ijj)

endif

end do

c

cs=cos(st2)

ss=sin(st2)

c

a2(iii11)=fr1

a2(iii12)= 00d0

a2(iii13)= 00d0

a2(iii21)= 00d0



a2(iii31)=00d0

a2(iii32)=a2(iii23)


c

c

a11=a2(iii11)

a22=a2(iii22)

a23=a2(iii23)

a33=a2(iii33)

c

cs=cos(st+st120d0)

ss=sin(st+st120d0)

c



a(iii13)=-a23ss

a(iii21)= a(iii12)


a(iii23)= a23cs

a(iii31)= a(iii13)

a(iii32)= a(iii23)

a(iii33)= a33

30 continue

20 continue

c

c


return

end

c--------------------------------------------------------------c

c


c

c--------------------------------------------------------------c


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


c



COMPLEX16 AVCRCSX

LOGICAL SW LW


DREAL(X)=X


X=X


NEA=IABS(NE)

NVA=IABS(NV)



NM1=N-1

N2=N-2

IF(N2) 10 20 50

C WHEN N=1

10 E(1)=A(11)

IF( NVNE0 ) V(11) = 10D0

GO TO 900

C WHEN N=2



W(11)=A(11)

W(21)=A(22)

W(12)=CDABS(A(21))

A(11)=A(21)W(12)

T = 05D0(W(11)+W(21))

R=W(11)W(21)-W(12)2

D=TT-R

Q=DABS(T)+DSQRT(D)

IF(TLT0) Q=-Q

T=TFLOAT(NE)

IF(T) 40 30 30

30 E(1)=Q

IF(NEAEQ2) E(2)=RQ

GO TO 310

40 E(1)=RQ

IF(NEAEQ2) E(2)=Q

GO TO 310

C WHEN N=34


50 DO 60 I=1N

60 W(I1)=A(II)

DO 190 K=1N2

K1=K+1

S=0

DO 70 I=K1N


SR = DSQRT(S)

T=CDABS(A(K1K))

W(K2)=-SR

IF(T) 90 80 90

80 A(KK) = 10D0

GO TO 100

90 A(KK)=A(K1K)T



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end



R = 10D0(S+TSR)


DO 140 I=K1N

CS=(00)

IF(IEQK1) GO TO 120

IM1 = I-1

DO 110 J=K1IM1



IF(IEQN) GO TO 140

IP1 = I+1

DO 130 J=IP1N


140 A(II)=CSR

CS=(00)

DO 150 I=K1N


CS = 05D0RCS

DO 160 I=K1N


DO 170 I=K1N


IP1 = K+2

DO 180 I=IP1N

IM1 = I-1

DO 180 J=K1IM1


190 CONTINUE






DO 200 I=2NM1


IF(TGTR) R=T

200 CONTINUE

EPS1=R01D-15

EPS2=REPS

DO 210 I=1NM1

210 W(I3)=W(I2)2

IF(NELT0) R=-R

F=R

DO 220 I=1NEA

220 E(I)=-R

DO 300 K=1NEA

D=E(K)

230 T = 05D0(D+F)


J=0

I=1

240 Q=W(I1)-T

250 IF(QGE0) J=J+1

IF(QEQ0) GO TO 260

I=I+1

IF(IGTN) GO TO 270


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


CALL OVERFL(L)

Q=W(I1)-T-W(I-13)Q

CALL OVERFL(L)

IF(LNE1) GO TO 250

J=J+1

I=I-1

260 I=I+2

IF(ILEN) GO TO 240

270 IF(NELT0) J=N-J

IF(JGEK) GO TO 280

F=T

GO TO 230

280 D=T

M=MIN0(JNEA)

DO 290 I=KM

290 E(I)=T

GO TO 230

300 E(K)=T


310 CALL ERRSET(207 10 52)

IF(NVEQ0) GO TO 900

MM=584287


DO 490 I=1NVA

DO 320 J=1N

W(J3)=W(J1)-E(I)

W(J4)=W(J2)

320 W(J7) = 10D0

SW=FALSE


DO 340 J=1NM1


IF(W(J3)EQ0) W(J3)=10D-30

W(J6)=W(J2)W(J3)

LW(J)=FALSE

W(J+13)=W(J+13)-W(J6)W(J4)

W(J5)=0

GO TO 340

330 W(J6)=W(J3)W(J2)

LW(J)=TRUE

W(J3)=W(J2)

T=W(J4)

W(J4)=W(J+13)

W(J5)=W(J+14)

W(J+13)=T-W(J6)W(J4)

W(J+14)=-W(J6)W(J5)

340 CONTINUE

IF(W(N3)EQ0) W(N3)=10D-30




DO 350 J=1N

MM=MM48828125

350 W(J7)=FLOAT(MM)04656613E-9

360 CALL OVERFL(L)

T=W(N7)

R=W(N-17)


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


370 W(N7)=TW(N3)

W(N-17)=(R-W(N-14)W(N7))W(N-13)

CALL OVERFL(L)

IF(LNE1) GO TO 390

DO 380 J=1N2

380 W(J7)=W(J7)10D-5

T=T10D-5

R=R10D-5

GO TO 370


K=N2

400 T=W(K7)

410 W(K7)=(T-W(K4)W(K+17)-W(K5)W(K+27))W(K3)

CALL OVERFL(L)

IF(LNE1) GO TO 430

DO 420 J=1N

420 W(J7)=W(J7)10D-5

T=T10D-5

GO TO 410

430 K=K-1

IF(K) 440440400


SW=TRUE

DO 460 J=1NM1

IF(LW(J)) GO TO 450

W(J+17)=W(J+17)-W(J6)W(J7)

GO TO 460

450 T=W(J7)

W(J7)=W(J+17)

W(J+17)=T-W(J6)W(J+17)

460 CONTINUE

GO TO 360

470 DO 480 J=1N

480 V(JI)=W(J7)

490 CONTINUE


CR = 10D0

DO 500 J=2N

CR=CRA(J-1J-1)

DO 500 I=1NVA

500 V(JI)=V(JI)CR



IF(NEQ2) GO TO 600

DO 590 I=1NVA

K=N2



CR = 10D0CR

CS=(00)

IP1 = K+1

DO 560 J=IP1N


CR=CRCS

DO 570 J=IP1N


580 K=K-1


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


IF(KGE1) GO TO 550

590 CONTINUE

600 CONTINUE



DO 620 I=1NVA


K=1

DO 610 J=2N


IF(TGER) GO TO 610

T=R

K=J

610 CONTINUE

CR = 10D0V(KI)

DO 620 J=1N

620 V(JI)=V(JI)CR

IF(NVLT0) GO TO 900


DO 680 I=1NVA


IM1 = I-1

DO 640 J=MIM1

CS=(00)

DO 630 K=1N


DO 640 K=1N


GO TO 660

650 M=I


660 S=0

DO 670 J=1N


T = DSQRT(10D0S)

DO 680 J=1N

680 V(JI)=V(JI)T

900 RETURN



GO TO 900


GO TO 900



2 )




END


RETURN

END



L=2

RETURN


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end


END




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end




c

c nT の program

c



c enxyz2

c

c





c


read()nb


read(61)nn

read(61)t

do 10 i=1nn


10 continue

read(61) nmtheta

close(61)

aa=142d0


c write(60)nnn

c write(60124)tnaa

c do k=1n

c do 11 i=1nn


c 124 format(f2010 f2010)


c 11 continue

c end do

c close(60)


ii=nn

do 20 i=1nn

do 21 jj=0n-1

iii=ii+i+jjii

z(iii)=z(i)+(jj+1)t

x(iii)=x(i)

y(iii)=y(i)

21 continue

20 continue

c



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end



write(60)nbnn

write(60124)tnbaa

do 100 i=1nbnn


100 continue

write(60)nmtheta

124 format(f2010 f2010)


close(60)

c

c 初期化

c

do i=1nbnn

iic(i)=0

do j=13

ic(ij)=0

iz(ij)=0

end do

end do

do i=1nbnn

k=0

do j=1nnn

bx=x(i)-x(j)

by=y(i)-y(j)

bz=z(i)-z(j)



k=k+1

iic(i)=i

ic(ik)=j

iz(ik)=1

endif

end do

end do


do i=1nbnn


16 format(7i6)

end do

close(60)


write(60)nbnn

write(60)nbt

i4=0

do 900 i=1nbnn

ik=i4+i



900 continue

close(60)

c

stop

end

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Transcript of カーボンナノチューブのラマンスペクトルバンドの...

カーボンナノチューブのラマンスペクトル バンドの...

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Transcript of カーボンナノチューブのラマンスペクトル バンドの...

カーボンナノチューブのラマンスペクトルバンドの...

Transcript of カーボンナノチューブのラマンスペクトルバンドの...