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yjcmwgk
½û³æ (ÎÄ̳¾«Ó¢)
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- QCÇ¿Ìû: 38
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- ½ð±Ò: 554.6
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- Ìû×Ó: 10406
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- ³æºÅ: 448368
- ×¢²á: 2007-11-01
- רҵ: ÀíÂۺͼÆË㻯ѧ
- ¹ÜϽ: ¿ÆÑй¤¾ß×ÊÔ´
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erylingjet(½ð±Ò+1,VIP+0):¸Ðл½»Á÷ 10-20 12:01
erylingjet(½ð±Ò+1,VIP+0):¸Ðл½»Á÷ 10-20 12:01
2Â¥2009-10-20 10:52:42
zhou2009
°æÖ÷ (ÖøÃûдÊÖ)
- QCÇ¿Ìû: 15
- Ó¦Öú: 337 (´óѧÉú)
- ¹ó±ö: 4.053
- ½ð±Ò: 42654.6
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- Ìû×Ó: 1729
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- ³æºÅ: 676800
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- ÐÔ±ð: GG
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- ¹ÜϽ: Á¿×Ó»¯Ñ§
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lei0736(½ð±Ò+2,VIP+0):лл 10-23 10:29
lei0736(½ð±Ò+2,VIP+0):лл 10-23 10:29
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3Â¥2009-10-20 19:23:54
yytsnake
ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)
- Ó¦Öú: 357 (˶ʿ)
- ¹ó±ö: 0.01
- ½ð±Ò: 18204.3
- É¢½ð: 5
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- Ìû×Ó: 3189
- ÔÚÏß: 444.6Сʱ
- ³æºÅ: 92066
- ×¢²á: 2005-09-08
- ÐÔ±ð: GG
4Â¥2009-10-20 20:08:08
zhou2009
°æÖ÷ (ÖøÃûдÊÖ)
- QCÇ¿Ìû: 15
- Ó¦Öú: 337 (´óѧÉú)
- ¹ó±ö: 4.053
- ½ð±Ò: 42654.6
- ºì»¨: 153
- Ìû×Ó: 1729
- ÔÚÏß: 1274.7Сʱ
- ³æºÅ: 676800
- ×¢²á: 2008-12-18
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
- ¹ÜϽ: Á¿×Ó»¯Ñ§
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СÓã¶ù1013(½ð±Ò+3,VIP+0): 10-22 19:34
СÓã¶ù1013(½ð±Ò+5,VIP+0):ÒѾÊÕµ½£¬Ð»Ð»ÁË 10-23 08:34
lei0736(½ð±Ò+2,VIP+0):лл 10-23 10:30
СÓã¶ù1013(½ð±Ò+3,VIP+0): 10-22 19:34
СÓã¶ù1013(½ð±Ò+5,VIP+0):ÒѾÊÕµ½£¬Ð»Ð»ÁË 10-23 08:34
lei0736(½ð±Ò+2,VIP+0):лл 10-23 10:30
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5Â¥2009-10-21 08:05:17
zhou2009
°æÖ÷ (ÖøÃûдÊÖ)
- QCÇ¿Ìû: 15
- Ó¦Öú: 337 (´óѧÉú)
- ¹ó±ö: 4.053
- ½ð±Ò: 42654.6
- ºì»¨: 153
- Ìû×Ó: 1729
- ÔÚÏß: 1274.7Сʱ
- ³æºÅ: 676800
- ×¢²á: 2008-12-18
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
- ¹ÜϽ: Á¿×Ó»¯Ñ§
6Â¥2009-10-21 10:00:31
jjf_sxnu
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- Ó¦Öú: 5 (Ó×¶ùÔ°)
- ½ð±Ò: 105.7
- É¢½ð: 350
- ºì»¨: 2
- Ìû×Ó: 324
- ÔÚÏß: 18.7Сʱ
- ³æºÅ: 321353
- ×¢²á: 2007-03-10
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
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yjcmwgk(½ð±Ò+2,VIP+0):×ªÔØ£¿Ô´´£¿ 10-21 13:20
СÓã¶ù1013(½ð±Ò+3,VIP+0):xie xie 10-22 19:31
СÓã¶ù1013(½ð±Ò+1,VIP+0):ËäÈ»²»»á ±à³Ì µ«»¹ÊÇҪллÄã 10-23 08:36
yjcmwgk(½ð±Ò+2,VIP+0):×ªÔØ£¿Ô´´£¿ 10-21 13:20
СÓã¶ù1013(½ð±Ò+3,VIP+0):xie xie 10-22 19:31
СÓã¶ù1013(½ð±Ò+1,VIP+0):ËäÈ»²»»á ±à³Ì µ«»¹ÊÇҪллÄã 10-23 08:36
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ÈçÏÂÊÇ´Ófchk¼ÆËã¹ìµÀ³É·ÝµÄ³ÌÐò£¬Ä㿴һϣ¬ÕâÀïÓõĻù×éÊÇ6-311++g**Äã¸ù¾Ý×Ô¼ºµÄÐèÒª¸ÄÒ»¸Ä¡£ # include #include #include #include #include #include #include using namespace std; void clear(stringstream & buf) { char tmp[256]; while(!(buf.eof())) {buf>>tmp; } buf.clear(); } int main(int argc,char *argv[]) { ifstream myfile; int NUM_UNMO=atoi(argv[2]); myfile.open(argv[1]); if(!myfile) { cout<<"Îļþ¶Á´íÎó"; system("pause" ;exit(1); } char buf[256]; stringstream stream; for(int i=0;i<3;i++) myfile.getline(buf,256); stream< stream>>buf; int numberofatom; stream>>numberofatom; clear(stream); //cout< myfile.getline(buf,256); stream< stream>>buf; int numberofaelectron; stream>>numberofaelectron; myfile.getline(buf,256); clear(stream); stream< stream>>buf; int numberofbelectron; stream>>numberofbelectron; //cout< { myfile.getline(buf,256); string tmp(buf); //cout< !=-1)break; } clear(stream); for(int i=0;i<(numberofatom/6+((numberofatom%6)?1:0));i++) {myfile.getline(buf,256); stream< vector for(int i=0;i int tmp; stream>>tmp; // cout< } // cout< while(!myfile.eof()) { myfile.getline(buf,256); string tmp(buf); //cout< !=-1)break; } vector clear(stream); for(int i=0;i<((numberofaelectron+NUM_UNMO)/5+(((numberofaelectron+NUM_UNMO)%5)?1:0));i++) {myfile.getline(buf,256); stream< for(int i=0;i double tmp; stream>>tmp; //convert to eV from hartree. tmp=tmp*27.21165; //cout< tmpvec.push_back(tmp); tmpvec.push_back(0.0); tmpvec.push_back(0.0); tmpvec.push_back(0.0); alphaenergies.push_back(tmpvec); } ///////////////////////////////////////// while(!myfile.eof()) { myfile.getline(buf,256); string tmp(buf); //cout< !=-1)break; } vector clear(stream); for(int i=0;i<((numberofbelectron+NUM_UNMO)/5+(((numberofbelectron+NUM_UNMO)%5)?1:0));i++) {myfile.getline(buf,256); //cout< for(int i=0;i double tmp; stream>>tmp; tmp*=27.21165; //cout< tmpvec.push_back(tmp); tmpvec.push_back(0.0); tmpvec.push_back(0.0); tmpvec.push_back(0.0); betaenergies.push_back(tmpvec); } //////////////////////////////////////////////////////////////////// while(!myfile.eof()) { myfile.getline(buf,256); string tmp(buf); //cout< !=-1)break; } //////////////////////////////////////////////////////////////////////////// //6-311++g** basis sets //C: s s p p p s p p p s p p p s p p p d d d d d //F: s s p p p s p p p s p p p s p p p d d d d d // H: s s s s p p p //////////////////////////////////////////////////////////////////////////// vector < pair < pair // the vecotr < pair for(int i=0;i int numofatom=i+1; if(atomlist<3) { coefficientlist.push_back(make_pair(make_pair(atomlist,0),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,0),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,0),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,0),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,1),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,1),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,1),make_pair(numofatom,0.0))); } else if((atomlist>2)||(atomlist<10)) { coefficientlist.push_back(make_pair(make_pair(atomlist,0),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,0),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,1),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,1),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,1),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,0),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,1),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,1),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,1),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,0),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,1),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,1),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,1),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,0),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,1),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,1),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,1),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,2),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,2),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,2),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,2),make_pair(numofatom,0.0))); coefficientlist.push_back(make_pair(make_pair(atomlist,2),make_pair(numofatom,0.0))); } } for(int i=0;i cout< for(int j=0;j double tmp; myfile>>tmp; coefficientlist.second.second=tmp*tmp; } //read one orbital. double s=0.0; double p=0.0; double d=0.0; double s_iwant=0.0; double p_iwant=0.0; double d_iwant=0.0; for(int i=0;i if(coefficientlist.first.first==7) { if(coefficientlist.first.second==0) s_iwant+=coefficientlist.second.second; else if (coefficientlist.first.second==1) p_iwant+=coefficientlist.second.second; else if(coefficientlist.first.second==2) d_iwant+=coefficientlist.second.second; } //cout< else if (coefficientlist.first.second==1) p+=coefficientlist.second.second; else if(coefficientlist.first.second==2) d+=coefficientlist.second.second; } ///////////////////////////////////////////////////////////////////////////////////////////////// //¸ÕÔÚСľ³æÉÏ¿´µ½ÓгæÓÑÃÇÔÚÎÊÔõôÑùµÃµ½¸÷¸öÔ×Ó¹ìµÀ³É·Ö£¬Ò²ÓÐÈ˸ø³ö´ð°¸ //£¬¾ÍÊÇÓÃÿ¸öÔ×Ó¹ìµÀϵÊýÏàÆ½·½ºÍÏà¼Ó³ýÒÔËùÓÐÔ×Ó¹ìµÀϵÊýƽ·½ºÍ ///////////////////////////////////////////////////////////////////////////////////////////////// alphaenergies[j][1]=s_iwant/(s+p+d); alphaenergies[j][2]=p_iwant/(s+p+d); alphaenergies[j][3]=d_iwant/(s+p+d); } cout<<"For Alpha:"< cout< /////////////////////////////////////////////////////////////////////////////////////////////////////// while(!myfile.eof()) { myfile.getline(buf,256); string tmp(buf); //cout< !=-1)break; } for(int j=0;j double tmp; myfile>>tmp; coefficientlist.second.second=tmp*tmp; } double s=0.0; double p=0.0; double d=0.0; double s_iwant=0.0; double p_iwant=0.0; double d_iwant=0.0; for(int i=0;i if(coefficientlist.first.first==7) { if(coefficientlist.first.second==0) s_iwant+=coefficientlist.second.second; else if (coefficientlist.first.second==1) p_iwant+=coefficientlist.second.second; else if(coefficientlist.first.second==2) d_iwant+=coefficientlist.second.second; } //cout< else if (coefficientlist.first.second==1) p+=coefficientlist.second.second; else if(coefficientlist.first.second==2) d+=coefficientlist.second.second; } ///////////////////////////////////////////////////////////////////////////////////////////////// //¸ÕÔÚСľ³æÉÏ¿´µ½ÓгæÓÑÃÇÔÚÎÊÔõôÑùµÃµ½¸÷¸öÔ×Ó¹ìµÀ³É·Ö£¬Ò²ÓÐÈ˸ø³ö´ð°¸ //£¬¾ÍÊÇÓÃÿ¸öÔ×Ó¹ìµÀϵÊýÏàÆ½·½ºÍÏà¼Ó³ýÒÔËùÓÐÔ×Ó¹ìµÀϵÊýƽ·½ºÍ ///////////////////////////////////////////////////////////////////////////////////////////////// betaenergies[j][1]=s_iwant/(s+p+d); betaenergies[j][2]=p_iwant/(s+p+d); betaenergies[j][3]=d_iwant/(s+p+d); } cout<<"For Beta:"< cout< } |
7Â¥2009-10-21 10:14:05
yytsnake
ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)
- Ó¦Öú: 357 (˶ʿ)
- ¹ó±ö: 0.01
- ½ð±Ò: 18204.3
- É¢½ð: 5
- ºì»¨: 36
- Ìû×Ó: 3189
- ÔÚÏß: 444.6Сʱ
- ³æºÅ: 92066
- ×¢²á: 2005-09-08
- ÐÔ±ð: GG
|
Ò»ÊǸÐлZHOU2009´óÏÀ£¬·¢Ë͵ÄÎļþÒÑÊÕµ½£¬ÓÐÁËÒ»¸öѧϰʹÓõĻú»á¡£ ¶þÊÇÒª¸Ðлjjf_sxnu´óÏÀÌṩµÄ³ÌÐòÔÂë¡£¿´Á˾͸е½²ÑÀ¢£¬NÄêǰѧµÄALGOLºÍBASICÔç¾ÍÅ×µ½Á˾ÅÏöÔÆÍâ¡£ÕâÏ¿ÉÒÔ¶ÔÕÕ±àÂ룬ÏÈ¿´¿´C++Ö®ÀàµÄÓïÑÔ£¬¶Ô½ñºóµÄѧϰÓкܴóµÄ°ïÖú¡£ ÏëÎÊһϣ¬ÉÏÃæµÄ³ÌÐòÊÇC»¹ÊÇFORTRAN£¿ÔÀ´Ñ§µÄFORTRAN77Ò²ÔçÈÓÁË¡£ [ Last edited by yytsnake on 2009-10-21 at 11:11 ] |
8Â¥2009-10-21 11:06:51
yytsnake
ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)
- Ó¦Öú: 357 (˶ʿ)
- ¹ó±ö: 0.01
- ½ð±Ò: 18204.3
- É¢½ð: 5
- ºì»¨: 36
- Ìû×Ó: 3189
- ÔÚÏß: 444.6Сʱ
- ³æºÅ: 92066
- ×¢²á: 2005-09-08
- ÐÔ±ð: GG
9Â¥2009-10-21 14:45:28
СÓã¶ù1013
½ð³æ (ÕýʽдÊÖ)
- Ó¦Öú: 3 (Ó×¶ùÔ°)
- ½ð±Ò: 764.9
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- ³æºÅ: 253153
- ×¢²á: 2006-05-20
- ÐÔ±ð: MM
- רҵ: Åäλ»¯Ñ§

10Â¥2009-10-22 19:29:33














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