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Revisión5b80953455c3f79d4c484c39ac7b0d37dae3e1e8 (tree)
Tiempo2013-10-16 09:41:14
AutorMikiya Fujii <mikiya.fujii@gmai...>
CommiterMikiya Fujii

Log Message

tmpBC is renamed to tmpVectorBC. #32299

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1546 1136aad2-a195-0410-b898-f5ea1d11b9d8

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Diferencia incremental

--- a/src/cndo/Cndo2.cpp
+++ b/src/cndo/Cndo2.cpp
@@ -188,8 +188,8 @@ void Cndo2::SetMessages(){
188188 = "Error in cndo::Cndo2::RotateDiatmicOverlapAOsToSpaceFrame: tmpOldDiatomicOverlapAOs is NULL.\n";
189189 this->errorMessageRotDiaOverlapAOsToSpaceFrameNullTmpMatrixBC
190190 = "Error in cndo::Cndo2::RotateDiatmicOverlapAOsToSpaceFrame: tmpMatrixBC is NULL.\n";
191- this->errorMessageRotDiaOverlapAOsToSpaceFrameNullTmpBC
192- = "Error in cndo::Cndo2::RotateDiatmicOverlapAOsToSpaceFrame: tmpBC is NULL.\n";
191+ this->errorMessageRotDiaOverlapAOsToSpaceFrameNullTmpVectorBC
192+ = "Error in cndo::Cndo2::RotateDiatmicOverlapAOsToSpaceFrame: tmpVectorBC is NULL.\n";
193193 this->errorMessageSetOverlapAOsElementNullDiaMatrix
194194 = "Error in cndo::Cndo2::SetOverlapAOsElement: diatomicOverlapAOs is NULL.\n";
195195 this->errorMessageCalcElectronicTransitionDipoleMomentBadState
@@ -3932,7 +3932,7 @@ void Cndo2::CalcOverlapAOs(double** overlapAOs, const Molecule& molecule) const{
39323932 double* tmpDiatomicOverlapAOs = NULL;
39333933 double** tmpOldDiatomicOverlapAOs = NULL;
39343934 double** tmpMatrixBC = NULL;
3935- double* tmpBC = NULL;
3935+ double* tmpVectorBC = NULL;
39363936 try{
39373937 // malloc
39383938 MallocerFreer::GetInstance()->Malloc<double>(&diatomicOverlapAOs,
@@ -3949,7 +3949,7 @@ void Cndo2::CalcOverlapAOs(double** overlapAOs, const Molecule& molecule) const{
39493949 MallocerFreer::GetInstance()->Malloc<double>(&tmpMatrixBC,
39503950 OrbitalType_end,
39513951 OrbitalType_end);
3952- MallocerFreer::GetInstance()->Malloc<double>(&tmpBC,
3952+ MallocerFreer::GetInstance()->Malloc<double>(&tmpVectorBC,
39533953 OrbitalType_end*OrbitalType_end);
39543954 bool symmetrize = false;
39553955 #pragma omp for schedule(auto)
@@ -3957,7 +3957,7 @@ void Cndo2::CalcOverlapAOs(double** overlapAOs, const Molecule& molecule) const{
39573957 const Atom& atomB = *molecule.GetAtom(B);
39583958 this->CalcDiatomicOverlapAOsInDiatomicFrame(diatomicOverlapAOs, atomA, atomB);
39593959 this->CalcRotatingMatrix(rotatingMatrix, atomA, atomB);
3960- this->RotateDiatmicOverlapAOsToSpaceFrame(diatomicOverlapAOs, rotatingMatrix, tmpDiatomicOverlapAOs, tmpOldDiatomicOverlapAOs, tmpMatrixBC, tmpBC);
3960+ this->RotateDiatmicOverlapAOsToSpaceFrame(diatomicOverlapAOs, rotatingMatrix, tmpDiatomicOverlapAOs, tmpOldDiatomicOverlapAOs, tmpMatrixBC, tmpVectorBC);
39613961 this->SetOverlapAOsElement(overlapAOs, diatomicOverlapAOs, atomA, atomB, symmetrize);
39623962 } // end of loop B parallelized with openMP
39633963
@@ -3975,7 +3975,7 @@ void Cndo2::CalcOverlapAOs(double** overlapAOs, const Molecule& molecule) const{
39753975 MallocerFreer::GetInstance()->Free<double>(&tmpMatrixBC,
39763976 OrbitalType_end,
39773977 OrbitalType_end);
3978- MallocerFreer::GetInstance()->Free<double>(&tmpBC,
3978+ MallocerFreer::GetInstance()->Free<double>(&tmpVectorBC,
39793979 OrbitalType_end*OrbitalType_end);
39803980 } // end of omp-parallelized region
39813981 // Exception throwing for omp-region
@@ -5959,7 +5959,7 @@ void Cndo2::RotateDiatmicOverlapAOsToSpaceFrame(double** diatomicOve
59595959 double* tmpDiatomicOverlapAOs,
59605960 double** tmpOldDiatomicOverlapAOs,
59615961 double** tmpMatrixBC,
5962- double* tmpBC) const{
5962+ double* tmpVectorBC) const{
59635963 #ifdef MOLDS_DBG
59645964 if(diatomicOverlapAOs==NULL){
59655965 throw MolDSException(this->errorMessageRotDiaOverlapAOsToSpaceFrameNullDiaMatrix);
@@ -5976,8 +5976,8 @@ void Cndo2::RotateDiatmicOverlapAOsToSpaceFrame(double** diatomicOve
59765976 if(tmpMatrixBC==NULL){
59775977 throw MolDSException(this->errorMessageRotDiaOverlapAOsToSpaceFrameNullTmpMatrixBC);
59785978 }
5979- if(tmpBC==NULL){
5980- throw MolDSException(this->errorMessageRotDiaOverlapAOsToSpaceFrameNullTmpBC);
5979+ if(tmpVectorBC==NULL){
5980+ throw MolDSException(this->errorMessageRotDiaOverlapAOsToSpaceFrameNullTmpVectorBC);
59815981 }
59825982 #endif
59835983 for(int i=0; i<OrbitalType_end; i++){
@@ -6002,7 +6002,7 @@ void Cndo2::RotateDiatmicOverlapAOsToSpaceFrame(double** diatomicOve
60026002 diatomicOverlapAOs,
60036003 tmpDiatomicOverlapAOs,
60046004 tmpMatrixBC,
6005- tmpBC);
6005+ tmpVectorBC);
60066006 /*
60076007 for(int i=0;i<OrbitalType_end;i++){
60086008 for(int j=0;j<OrbitalType_end;j++){
--- a/src/cndo/Cndo2.h
+++ b/src/cndo/Cndo2.h
@@ -283,7 +283,7 @@ private:
283283 std::string errorMessageRotDiaOverlapAOsToSpaceFrameNullTmpDiaMatrix;
284284 std::string errorMessageRotDiaOverlapAOsToSpaceFrameNullTmpOldDiaMatrix;
285285 std::string errorMessageRotDiaOverlapAOsToSpaceFrameNullTmpMatrixBC;
286- std::string errorMessageRotDiaOverlapAOsToSpaceFrameNullTmpBC;
286+ std::string errorMessageRotDiaOverlapAOsToSpaceFrameNullTmpVectorBC;
287287 std::string errorMessageSetOverlapAOsElementNullDiaMatrix;
288288 std::string errorMessageCalcOverlapAOsDifferentConfigurationsDiffAOs;
289289 std::string errorMessageCalcOverlapAOsDifferentConfigurationsDiffAtoms;
@@ -466,7 +466,7 @@ private:
466466 double* tmpDiatomicOverlapAOs,
467467 double** tmpOldDiatomicOverlapAOs,
468468 double** tmpMatrixBC,
469- double* tmpBC) const;
469+ double* tmpVectorBC) const;
470470 void SetOverlapAOsElement(double** overlapAOs,
471471 double const* const* diatomicOverlapAOs,
472472 const MolDS_base_atoms::Atom& atomA,
--- a/src/mndo/Mndo.cpp
+++ b/src/mndo/Mndo.cpp
@@ -3467,13 +3467,13 @@ void Mndo::CalcTwoElecTwoCore(double****** twoElecTwoCore,
34673467 double* tmpDiatomicTwoElecTwoCore = NULL;
34683468 double** tmpRotMat = NULL;
34693469 double** tmpMatrixBC = NULL;
3470- double* tmpBC = NULL;
3470+ double* tmpVectorBC = NULL;
34713471 try{
34723472 MallocerFreer::GetInstance()->Malloc<double>(&diatomicTwoElecTwoCore, dxy, dxy, dxy, dxy);
34733473 MallocerFreer::GetInstance()->Malloc<double>(&tmpDiatomicTwoElecTwoCore, dxy*dxy*dxy*dxy);
34743474 MallocerFreer::GetInstance()->Malloc<double>(&tmpRotMat, OrbitalType_end, OrbitalType_end);
34753475 MallocerFreer::GetInstance()->Malloc<double>(&tmpMatrixBC, dxy*dxy, dxy*dxy);
3476- MallocerFreer::GetInstance()->Malloc<double>(&tmpBC, dxy*dxy*dxy*dxy);
3476+ MallocerFreer::GetInstance()->Malloc<double>(&tmpVectorBC, dxy*dxy*dxy*dxy);
34773477 // note that terms with condition a==b are not needed to calculate.
34783478 #pragma omp for schedule(auto)
34793479 for(int b=a+1; b<totalNumberAtoms; b++){
@@ -3481,7 +3481,7 @@ void Mndo::CalcTwoElecTwoCore(double****** twoElecTwoCore,
34813481 tmpDiatomicTwoElecTwoCore,
34823482 tmpRotMat,
34833483 tmpMatrixBC,
3484- tmpBC,
3484+ tmpVectorBC,
34853485 a, b);
34863486
34873487 int i=0;
@@ -3511,7 +3511,7 @@ void Mndo::CalcTwoElecTwoCore(double****** twoElecTwoCore,
35113511 MallocerFreer::GetInstance()->Free<double>(&tmpDiatomicTwoElecTwoCore, dxy*dxy*dxy*dxy);
35123512 MallocerFreer::GetInstance()->Free<double>(&tmpRotMat, OrbitalType_end, OrbitalType_end);
35133513 MallocerFreer::GetInstance()->Free<double>(&tmpMatrixBC, dxy*dxy, dxy*dxy);
3514- MallocerFreer::GetInstance()->Free<double>(&tmpBC, dxy*dxy*dxy*dxy);
3514+ MallocerFreer::GetInstance()->Free<double>(&tmpVectorBC, dxy*dxy*dxy*dxy);
35153515 } // end of omp-parallelized region
35163516 // Exception throwing for omp-region
35173517 if(!ompErrors.str().empty()){
@@ -3570,7 +3570,7 @@ void Mndo::CalcDiatomicTwoElecTwoCore(double**** matrix,
35703570 double* tmpVec,
35713571 double** tmpRotMat,
35723572 double** tmpMatrixBC,
3573- double* tmpBC,
3573+ double* tmpVectorBC,
35743574 int indexAtomA,
35753575 int indexAtomB) const{
35763576 const Atom& atomA = *this->molecule->GetAtom(indexAtomA);
@@ -3614,7 +3614,7 @@ void Mndo::CalcDiatomicTwoElecTwoCore(double**** matrix,
36143614 }
36153615 // rotate matirix into the space frame
36163616 this->CalcRotatingMatrix(tmpRotMat, atomA, atomB);
3617- this->RotateDiatomicTwoElecTwoCoreToSpaceFrame(matrix, tmpVec, tmpRotMat, tmpMatrixBC, tmpBC);
3617+ this->RotateDiatomicTwoElecTwoCoreToSpaceFrame(matrix, tmpVec, tmpRotMat, tmpMatrixBC, tmpVectorBC);
36183618
36193619 /*
36203620 this->OutputLog("(mu, nu | lambda, sigma) matrix\n");
@@ -3816,7 +3816,7 @@ void Mndo::RotateDiatomicTwoElecTwoCoreToSpaceFrame(double**** matrix,
38163816 double* tmpVec,
38173817 double const* const* rotatingMatrix,
38183818 double** tmpMatrixBC,
3819- double* tmpBC) const{
3819+ double* tmpVectorBC) const{
38203820 double oldMatrix[dxy][dxy][dxy][dxy];
38213821 MolDS_wrappers::Blas::GetInstance()->Dcopy(dxy*dxy*dxy*dxy, &matrix[0][0][0][0], &oldMatrix[0][0][0][0]);
38223822
@@ -3855,7 +3855,7 @@ void Mndo::RotateDiatomicTwoElecTwoCoreToSpaceFrame(double**** matrix,
38553855 &ptrMatrix[0],
38563856 tmpVec,
38573857 tmpMatrixBC,
3858- tmpBC);
3858+ tmpVectorBC);
38593859
38603860 /*
38613861 // rotate (slow algorithm)
--- a/src/mndo/Mndo.h
+++ b/src/mndo/Mndo.h
@@ -301,7 +301,7 @@ private:
301301 double* tmpVec,
302302 double** tmpRotMat,
303303 double** tmpMatrixBC,
304- double* tmpBC,
304+ double* tmpVectorBC,
305305 int indexAtomA,
306306 int indexAtomB) const;
307307 void CalcDiatomicTwoElecTwoCore1stDerivatives(double***** matrix,
@@ -322,7 +322,7 @@ private:
322322 double* tmpVec,
323323 double const* const* rotatingMatrix,
324324 double** tmpMatrixBC,
325- double* tmpBC) const;
325+ double* tmpVectorBC) const;
326326 void RotateDiatomicTwoElecTwoCore1stDerivativesToSpaceFrame(double***** matrix,
327327 double const* const* const* const* diatomicTwoElecTwoCore,
328328 double const* const* rotatingMatrix,
--- a/src/wrappers/Blas.cpp
+++ b/src/wrappers/Blas.cpp
@@ -487,8 +487,8 @@ void Blas::Dgemmm(bool isColumnMajorMatrixA,
487487 // matrixD: m*n-matrix (matrixC[m][n] in row-major (C/C++ style))
488488 // tmpMatrixBC is temporary calculated matrix in row-major, (C/C++ style)
489489 // tmpMatrixBC = matrixB*matrixC
490-// tmpBC is temporary 1 dimensional k*n-array for matrixBC
491-// tmpD is temporary 1 dimensional m*n-array for matrixD
490+// tmpVectorBC is temporary 1 dimensional k*n-array for matrixBC
491+// tmpVectorD is temporary 1 dimensional m*n-array for matrixD
492492 void Blas::Dgemmm(bool isColumnMajorMatrixA,
493493 bool isColumnMajorMatrixB,
494494 bool isColumnMajorMatrixC,
@@ -499,15 +499,15 @@ void Blas::Dgemmm(bool isColumnMajorMatrixA,
499499 double const* const* matrixC,
500500 double beta,
501501 double** matrixD,
502- double* tmpD,
502+ double* tmpVectorD,
503503 double** tmpMatrixBC,
504- double* tmpBC) const{
504+ double* tmpVectorBC) const{
505505
506506 double alphaBC = 1.0;
507507 double betaBC = 0.0;
508508 bool isColumnMajorMatrixBC = false;
509- this->Dgemm(isColumnMajorMatrixB, isColumnMajorMatrixC, k, n, l, alphaBC, matrixB, matrixC, betaBC, tmpMatrixBC, tmpBC);
510- this->Dgemm(isColumnMajorMatrixA, isColumnMajorMatrixBC, m, n, k, alpha, matrixA, tmpMatrixBC, beta, matrixD, tmpD);
509+ this->Dgemm(isColumnMajorMatrixB, isColumnMajorMatrixC, k, n, l, alphaBC, matrixB, matrixC, betaBC, tmpMatrixBC, tmpVectorBC);
510+ this->Dgemm(isColumnMajorMatrixA, isColumnMajorMatrixBC, m, n, k, alpha, matrixA, tmpMatrixBC, beta, matrixD, tmpVectorD);
511511 }
512512
513513 // matrixC = matrixA*matrixA^T
--- a/src/wrappers/Blas.h
+++ b/src/wrappers/Blas.h
@@ -153,9 +153,9 @@ public:
153153 double const* const* matrixC,
154154 double beta,
155155 double** matrixD,
156- double* tmpD,
156+ double* tmpVectorD,
157157 double** tmpMatrixBC,
158- double* tmpBC) const;
158+ double* tmpVectorBC) const;
159159 void Dsyrk(molds_blas_int n, molds_blas_int k,
160160 double const *const* matrixA,
161161 double** matrixC)const;