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修订版4932e7b9f31bf2e15fc93a21b24ac9e2d8d95e68 (tree)
时间2013-05-23 10:32:52
作者Mikiya Fujii <mikiya.fujii@gmai...>
CommiterMikiya Fujii

Log Message

Fast algorithm of ZindoS::GetAuxiliaryKNRKRElement is compelted. #31221

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1350 1136aad2-a195-0410-b898-f5ea1d11b9d8

更改概述

差异

--- a/src/zindo/ZindoS.cpp
+++ b/src/zindo/ZindoS.cpp
@@ -3344,7 +3344,6 @@ double ZindoS::GetKRElement(int moI, int moJ, int moK, int moL) const{
33443344 double ZindoS::GetAuxiliaryKNRKRElement(int moI, int moJ, int moK, int moL) const{
33453345 double value = 0.0;
33463346
3347-/*
33483347 // Fast algorith, but this is not easy to read.
33493348 // Slow algorithm is alos written below.
33503349 for(int A=0; A<this->molecule->GetNumberAtoms(); A++){
@@ -3352,196 +3351,84 @@ double ZindoS::GetAuxiliaryKNRKRElement(int moI, int moJ, int moK, int moL) cons
33523351 int firstAOIndexA = atomA.GetFirstAOIndex();
33533352 int lastAOIndexA = atomA.GetLastAOIndex();
33543353
3355- // A=B && (mu==lambda && nu==sigma)
3356- //for(int B=A; B<A+1; B++){
3357- {
3358- int B=A;
3359- const Atom& atomB = *this->molecule->GetAtom(B);
3360- int firstAOIndexB = atomB.GetFirstAOIndex();
3361- int lastAOIndexB = atomB.GetLastAOIndex();
3362-
3363- for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){
3364- int muOffSet = mu - firstAOIndexA;
3365- OrbitalType orbitalMu = atomA.GetValence(muOffSet);
3366- int lambda = mu;
3367- for(int nu=mu+1; nu<=lastAOIndexA; nu++){
3368- int nuOffSet = nu - firstAOIndexA;
3369- OrbitalType orbitalNu = atomA.GetValence(nuOffSet);
3370- int sigma = nu;
3371- double tmpMN01 = 0.0, tmpMN02 = 0.0, tmpMN03 = 0.0,
3372- tmpMN04 = 0.0, tmpMN05 = 0.0, tmpMN06 = 0.0,
3373- tmpMN07 = 0.0, tmpMN08 = 0.0, tmpMN09 = 0.0,
3374- tmpMN10 = 0.0, tmpMN11 = 0.0, tmpMN12 = 0.0,
3375- tmpMN13 = 0.0, tmpMN14 = 0.0, tmpMN15 = 0.0,
3376- tmpMN16 = 0.0, tmpMN17 = 0.0, tmpMN18 = 0.0,
3377- tmpMN19 = 0.0, tmpMN20 = 0.0, tmpMN21 = 0.0,
3378- tmpMN22 = 0.0, tmpMN23 = 0.0, tmpMN24 = 0.0;
3379- tmpMN01 = 4.0
3380- *this->fockMatrix[moI][mu]
3381- *this->fockMatrix[moJ][nu];
3382- tmpMN02 = 4.0
3383- *this->fockMatrix[moK][mu]
3384- *this->fockMatrix[moL][nu];
3385- tmpMN03 = this->fockMatrix[moI][mu]
3386- *this->fockMatrix[moK][nu];
3387- tmpMN04 = this->fockMatrix[moJ][mu]
3388- *this->fockMatrix[moL][nu];
3389- tmpMN05 = this->fockMatrix[moI][mu]
3390- *this->fockMatrix[moL][nu];
3391- tmpMN06 = this->fockMatrix[moJ][mu]
3392- *this->fockMatrix[moK][nu];
3393- tmpMN07 = 4.0
3394- *this->fockMatrix[moI][mu]
3395- *this->fockMatrix[moJ][nu];
3396- tmpMN08 = 4.0
3397- *this->fockMatrix[moK][mu]
3398- *this->fockMatrix[moL][nu];
3399- tmpMN09 = this->fockMatrix[moI][mu]
3400- *this->fockMatrix[moK][nu];
3401- tmpMN10 = this->fockMatrix[moJ][mu]
3402- *this->fockMatrix[moL][nu];
3403- tmpMN11 = this->fockMatrix[moI][mu]
3404- *this->fockMatrix[moL][nu];
3405- tmpMN12 = this->fockMatrix[moJ][mu]
3406- *this->fockMatrix[moK][nu];
3407- tmpMN13 = 4.0
3408- *this->fockMatrix[moI][nu]
3354+ for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){
3355+ OrbitalType orbitalMu = atomA.GetValence(mu - firstAOIndexA);
3356+ double tmpM01 = this->fockMatrix[moI][mu]
34093357 *this->fockMatrix[moJ][mu];
3410- tmpMN14 = 4.0
3411- *this->fockMatrix[moK][nu]
3358+ double tmpM02 = this->fockMatrix[moI][mu]
34123359 *this->fockMatrix[moL][mu];
3413- tmpMN15 = this->fockMatrix[moI][nu]
3360+ double tmpM03 = this->fockMatrix[moJ][mu]
34143361 *this->fockMatrix[moK][mu];
3415- tmpMN16 = this->fockMatrix[moJ][nu]
3416- *this->fockMatrix[moL][mu];
3417- tmpMN17 = this->fockMatrix[moI][nu]
3418- *this->fockMatrix[moL][mu];
3419- tmpMN18 = this->fockMatrix[moJ][nu]
3362+ double tmpM04 = this->fockMatrix[moI][mu]
34203363 *this->fockMatrix[moK][mu];
3421- tmpMN19 = 4.0
3422- *this->fockMatrix[moI][nu]
3423- *this->fockMatrix[moJ][mu];
3424- tmpMN20 = 4.0
3425- *this->fockMatrix[moK][nu]
3426- *this->fockMatrix[moL][mu];
3427- tmpMN21 = this->fockMatrix[moI][nu]
3428- *this->fockMatrix[moK][mu];
3429- tmpMN22 = this->fockMatrix[moJ][nu]
3364+ double tmpM05 = this->fockMatrix[moJ][mu]
34303365 *this->fockMatrix[moL][mu];
3431- tmpMN23 = this->fockMatrix[moI][nu]
3366+ double tmpM06 = this->fockMatrix[moK][mu]
34323367 *this->fockMatrix[moL][mu];
3433- tmpMN24 = this->fockMatrix[moJ][nu]
3434- *this->fockMatrix[moK][mu];
34353368
3436- {
3437- double tmpMNL01 = 0.0, tmpMNL02 = 0.0, tmpMNL03 = 0.0, tmpMNL04 = 0.0,
3438- tmpMNL05 = 0.0, tmpMNL06 = 0.0, tmpMNL07 = 0.0, tmpMNL08 = 0.0,
3439- tmpMNL09 = 0.0, tmpMNL10 = 0.0, tmpMNL11 = 0.0, tmpMNL12 = 0.0,
3440- tmpMNL13 = 0.0, tmpMNL14 = 0.0, tmpMNL15 = 0.0, tmpMNL16 = 0.0,
3441- tmpMNL17 = 0.0, tmpMNL18 = 0.0, tmpMNL19 = 0.0, tmpMNL20 = 0.0,
3442- tmpMNL21 = 0.0, tmpMNL22 = 0.0, tmpMNL23 = 0.0, tmpMNL24 = 0.0;
3443- tmpMNL01 = tmpMN01*this->fockMatrix[moK][lambda]*this->fockMatrix[moL][sigma];
3444- tmpMNL02 = tmpMN02*this->fockMatrix[moI][lambda]*this->fockMatrix[moJ][sigma];
3445- tmpMNL03 = tmpMN03*this->fockMatrix[moJ][lambda]*this->fockMatrix[moL][sigma];
3446- tmpMNL04 = tmpMN04*this->fockMatrix[moI][lambda]*this->fockMatrix[moK][sigma];
3447- tmpMNL05 = tmpMN05*this->fockMatrix[moJ][lambda]*this->fockMatrix[moK][sigma];
3448- tmpMNL06 = tmpMN06*this->fockMatrix[moI][lambda]*this->fockMatrix[moL][sigma];
3449- tmpMNL07 = tmpMN07*this->fockMatrix[moL][lambda]*this->fockMatrix[moK][sigma];
3450- tmpMNL08 = tmpMN08*this->fockMatrix[moJ][lambda]*this->fockMatrix[moI][sigma];
3451- tmpMNL09 = tmpMN09*this->fockMatrix[moL][lambda]*this->fockMatrix[moJ][sigma];
3452- tmpMNL10 = tmpMN10*this->fockMatrix[moK][lambda]*this->fockMatrix[moI][sigma];
3453- tmpMNL11 = tmpMN11*this->fockMatrix[moK][lambda]*this->fockMatrix[moJ][sigma];
3454- tmpMNL12 = tmpMN12*this->fockMatrix[moL][lambda]*this->fockMatrix[moI][sigma];
3455- tmpMNL13 = tmpMN13*this->fockMatrix[moK][lambda]*this->fockMatrix[moL][sigma];
3456- tmpMNL14 = tmpMN14*this->fockMatrix[moI][lambda]*this->fockMatrix[moJ][sigma];
3457- tmpMNL15 = tmpMN15*this->fockMatrix[moJ][lambda]*this->fockMatrix[moL][sigma];
3458- tmpMNL16 = tmpMN16*this->fockMatrix[moI][lambda]*this->fockMatrix[moK][sigma];
3459- tmpMNL17 = tmpMN17*this->fockMatrix[moJ][lambda]*this->fockMatrix[moK][sigma];
3460- tmpMNL18 = tmpMN18*this->fockMatrix[moI][lambda]*this->fockMatrix[moL][sigma];
3461- tmpMNL19 = tmpMN13*this->fockMatrix[moL][lambda]*this->fockMatrix[moK][sigma];
3462- tmpMNL20 = tmpMN14*this->fockMatrix[moJ][lambda]*this->fockMatrix[moI][sigma];
3463- tmpMNL21 = tmpMN15*this->fockMatrix[moL][lambda]*this->fockMatrix[moJ][sigma];
3464- tmpMNL22 = tmpMN16*this->fockMatrix[moK][lambda]*this->fockMatrix[moI][sigma];
3465- tmpMNL23 = tmpMN17*this->fockMatrix[moK][lambda]*this->fockMatrix[moJ][sigma];
3466- tmpMNL24 = tmpMN18*this->fockMatrix[moL][lambda]*this->fockMatrix[moI][sigma];
3467-
3468- tmpMNL01 +=-tmpMNL03 - tmpMNL06 + tmpMNL13 - tmpMNL15 - tmpMNL18;
3469- tmpMNL02 += tmpMNL14;
3470- tmpMNL04 += tmpMNL05 + tmpMNL16 + tmpMNL17;
3471- tmpMNL07 += tmpMNL19;
3472- tmpMNL08 +=-tmpMNL10 - tmpMNL12 + tmpMNL20 - tmpMNL22 - tmpMNL24;
3473- tmpMNL09 += tmpMNL11 + tmpMNL21 + tmpMNL23;
3474- {
3475- double tmpValue = 0.0;
3476- tmpValue += tmpMNL01;
3477- tmpValue += tmpMNL02;
3478- tmpValue -= tmpMNL04;
3479- tmpValue += tmpMNL07;
3480- tmpValue += tmpMNL08;
3481- tmpValue -= tmpMNL09;
3482-
3483- double gamma = 0.5*this->GetExchangeInt(orbitalMu, orbitalNu, atomA);
3484- value += tmpValue*gamma;
3485- }
3486- }
3487- }
3488- }
3489- }
3490-
3491- // (mu==nu && lambda==sigma) && (A==B || A!=B)
3492- for(int B=A; B<this->molecule->GetNumberAtoms(); B++){
3493- const Atom& atomB = *this->molecule->GetAtom(B);
3494- int firstAOIndexB = atomB.GetFirstAOIndex();
3495- int lastAOIndexB = atomB.GetLastAOIndex();
3369+ // A=B && (mu==lambda && nu==sigma for (mu nu|lamba sigma))
3370+ for(int nu=mu+1; nu<=lastAOIndexA; nu++){
3371+ OrbitalType orbitalNu = atomA.GetValence(nu - firstAOIndexA);
3372+ double tmpValue = 0.0;
3373+ tmpValue -= 4.0*tmpM01
3374+ *this->fockMatrix[moK][nu]
3375+ *this->fockMatrix[moL][nu];
3376+ tmpValue += 6.0*tmpM02
3377+ *this->fockMatrix[moJ][nu]
3378+ *this->fockMatrix[moK][nu];
3379+ tmpValue += 6.0*tmpM03
3380+ *this->fockMatrix[moL][nu]
3381+ *this->fockMatrix[moI][nu];
3382+ tmpValue += 6.0*tmpM04
3383+ *this->fockMatrix[moJ][nu]
3384+ *this->fockMatrix[moL][nu];
3385+ tmpValue += 6.0*tmpM05
3386+ *this->fockMatrix[moI][nu]
3387+ *this->fockMatrix[moK][nu];
3388+ tmpValue -= 4.0*tmpM06
3389+ *this->fockMatrix[moI][nu]
3390+ *this->fockMatrix[moJ][nu];
3391+
3392+ double gamma = 0.5*this->GetExchangeInt(orbitalMu, orbitalNu, atomA);
3393+ value += tmpValue*gamma;
3394+ }
3395+
3396+ // (A==B || A!=B) && (mu==nu && lambda==sigma for (mu nu|lamba sigma))
3397+ for(int B=A; B<this->molecule->GetNumberAtoms(); B++){
3398+ const Atom& atomB = *this->molecule->GetAtom(B);
3399+ int firstAOIndexB = atomB.GetFirstAOIndex();
3400+ int lastAOIndexB = atomB.GetLastAOIndex();
34963401
3497- for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){
3498- int muOffSet = mu - firstAOIndexA;
3499- double tmpMN01 = 0.0, tmpMN02 = 0.0, tmpMN03 = 0.0,
3500- tmpMN04 = 0.0, tmpMN05 = 0.0, tmpMN06 = 0.0;
3501- tmpMN01 = 4.0
3502- *this->fockMatrix[moI][mu]
3503- *this->fockMatrix[moJ][mu];
3504- tmpMN02 = 4.0
3505- *this->fockMatrix[moK][mu]
3506- *this->fockMatrix[moL][mu];
3507- tmpMN03 = this->fockMatrix[moI][mu]
3508- *this->fockMatrix[moK][mu];
3509- tmpMN04 = this->fockMatrix[moJ][mu]
3510- *this->fockMatrix[moL][mu];
3511- tmpMN05 = this->fockMatrix[moI][mu]
3512- *this->fockMatrix[moL][mu];
3513- tmpMN06 = this->fockMatrix[moJ][mu]
3514- *this->fockMatrix[moK][mu];
35153402 for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){
3516- int lambdaOffSet = lambda - firstAOIndexB;
3517- double tmpMNL01 = 0.0, tmpMNL02 = 0.0, tmpMNL03 = 0.0, tmpMNL04 = 0.0,
3518- tmpMNL05 = 0.0, tmpMNL06 = 0.0;
3519- tmpMNL01 = tmpMN01*this->fockMatrix[moK][lambda];
3520- tmpMNL02 = tmpMN02*this->fockMatrix[moI][lambda];
3521- tmpMNL03 = tmpMN03*this->fockMatrix[moJ][lambda];
3522- tmpMNL04 = tmpMN04*this->fockMatrix[moI][lambda];
3523- tmpMNL05 = tmpMN05*this->fockMatrix[moJ][lambda];
3524- tmpMNL06 = tmpMN06*this->fockMatrix[moI][lambda];
3525- tmpMNL01 -= tmpMNL03 + tmpMNL06;
3526- tmpMNL04 += tmpMNL05;
3403+ OrbitalType orbitalLambda = atomB.GetValence(lambda - firstAOIndexB);
35273404 double tmpValue = 0.0;
3528- tmpValue += tmpMNL01*this->fockMatrix[moL][lambda];
3529- tmpValue += tmpMNL02*this->fockMatrix[moJ][lambda];
3530- tmpValue -= tmpMNL04*this->fockMatrix[moK][lambda];
3405+ tmpValue += 4.0*tmpM01
3406+ *this->fockMatrix[moK][lambda]
3407+ *this->fockMatrix[moL][lambda];
3408+ tmpValue -= tmpM02
3409+ *this->fockMatrix[moJ][lambda]
3410+ *this->fockMatrix[moK][lambda];
3411+ tmpValue -= tmpM03
3412+ *this->fockMatrix[moI][lambda]
3413+ *this->fockMatrix[moL][lambda];
3414+ tmpValue -= tmpM04
3415+ *this->fockMatrix[moJ][lambda]
3416+ *this->fockMatrix[moL][lambda];
3417+ tmpValue -= tmpM05
3418+ *this->fockMatrix[moI][lambda]
3419+ *this->fockMatrix[moK][lambda];
3420+ tmpValue += 4.0*tmpM06
3421+ *this->fockMatrix[moI][lambda]
3422+ *this->fockMatrix[moJ][lambda];
35313423 double gamma = 0.0;
35323424 if(A!=B){
3533- const double rAB = this->molecule->GetDistanceAtoms(atomA, atomB);
3534- OrbitalType orbitalMu = atomA.GetValence(muOffSet);
3535- OrbitalType orbitalLambda = atomB.GetValence(lambdaOffSet);
35363425 gamma = this->GetNishimotoMatagaTwoEleInt(atomA,
35373426 orbitalMu,
35383427 atomB,
35393428 orbitalLambda,
3540- rAB);
3429+ this->molecule->GetDistanceAtoms(atomA, atomB));
35413430 }
35423431 else{
3543- OrbitalType orbitalMu = atomA.GetValence(muOffSet);
3544- OrbitalType orbitalLambda = atomA.GetValence(lambdaOffSet);
35453432 gamma = 0.5*this->GetCoulombInt(orbitalMu, orbitalLambda, atomA);
35463433 }
35473434 value += tmpValue*gamma;
@@ -3550,8 +3437,8 @@ double ZindoS::GetAuxiliaryKNRKRElement(int moI, int moJ, int moK, int moL) cons
35503437 }
35513438 }
35523439 // End of the fast algorith.
3553-*/
35543440
3441+/*
35553442 // slow algorithm
35563443 value = 4.0*this->GetMolecularIntegralElement(moI, moJ, moK, moL,
35573444 *this->molecule,
@@ -3562,7 +3449,7 @@ double ZindoS::GetAuxiliaryKNRKRElement(int moI, int moJ, int moK, int moL) cons
35623449 -1.0*this->GetMolecularIntegralElement(moI, moL, moJ, moK,
35633450 *this->molecule,
35643451 this->fockMatrix, NULL);
3565-
3452+*/
35663453 return value;
35673454 }
35683455