提交: 980ca2b2113838f3f9ab94c1c88630b0680f6ae3 - MolDS (git)

Commit MetaInfo

• 修訂: 980ca2b2113838f3f9ab94c1c88630b0680f6ae3 (tree)
• 時間: 2012-11-02 19:35:07
• 作者: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

Cndo2 & ZindoS::CalcOverlapESsWithAnotherElectronicStructure is implemented. #28791

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1103 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/base/ElectronicStructure.h
• modified: src/cndo/Cndo2.cpp
• modified: src/cndo/Cndo2.h
• modified: src/nasco/NASCO.cpp
• modified: src/zindo/ZindoS.cpp
• modified: src/zindo/ZindoS.h

差異

--- a/src/base/ElectronicStructure.h
+++ b/src/base/ElectronicStructure.h
@@ -45,6 +45,9 @@ public:
                                                              const MolDS_base::ElectronicStructure& lhsElectronicStructure) const = 0;
    virtual void CalcOverlapSingletSDsWithAnotherElectronicStructure(double** overlapSingletSDs, 
                                                                     double const* const* overlapMOs) const = 0;
+   virtual void CalcOverlapESsWithAnotherElectronicStructure(double** overlapESs, 
+                                                             double const* const* overlapSingletSDs,
+                                                             const MolDS_base::ElectronicStructure& lhsElectronicStructure) const = 0;
 
 };
 

--- a/src/cndo/Cndo2.cpp
+++ b/src/cndo/Cndo2.cpp
@@ -3625,6 +3625,20 @@ void Cndo2::CalcOverlapSingletSDsWithAnotherElectronicStructure(double** overlap
       throw MolDSException(ss.str());
 }
 
+// calculate overlapESs (ES means eigenstate) matrix between different electronic-structure, S^{ES}_{ij}.
+// i and j are singlet SDs belonging to left and right hand side electronic-structures, respectively.
+// The index i=0 means the ground state.
+// This overlapESs is calculated from the overlapsingletSDs.
+// Note that rhs-electronic-structure is this electronic-structure  
+// and lhs-electronic-structure is another electronic-structure.
+void Cndo2::CalcOverlapESsWithAnotherElectronicStructure(double** overlapESs, 
+                                                         double const* const* overlapSingletSDs,
+                                                         const MolDS_base::ElectronicStructure& lhsElectronicStructure) const{
+      stringstream ss;
+      ss << this->errorMessageNonExcitedStates;
+      throw MolDSException(ss.str());
+}
+
 // calculate OverlapAOs matrix. E.g. S_{\mu\nu} in (3.74) in J. A. Pople book.
 void Cndo2::CalcOverlapAOs(double** overlapAOs, const Molecule& molecule) const{
    int totalAONumber = molecule.GetTotalNumberAOs();

--- a/src/cndo/Cndo2.h
+++ b/src/cndo/Cndo2.h
@@ -48,6 +48,9 @@ public:
                                                      const MolDS_base::ElectronicStructure& lhsElectronicStructure) const;
    virtual void CalcOverlapSingletSDsWithAnotherElectronicStructure(double** overlapSingletSDs, 
                                                                     double const* const* overlapMOs) const;
+   virtual void CalcOverlapESsWithAnotherElectronicStructure(double** overlapESs, 
+                                                             double const* const* overlapSingletSDs,
+                                                             const MolDS_base::ElectronicStructure& lhsElectronicStructure) const;
    MolDS_base::TheoryType GetTheoryType() const;
 protected:
    std::string errorMessageAtomA;

--- a/src/nasco/NASCO.cpp
+++ b/src/nasco/NASCO.cpp
@@ -142,7 +142,7 @@ void NASCO::DoNASCO(Molecule& molecule){
          // update momenta
          this->UpdateMomenta(molecule, matrixForce, dt);
 
-         // calculate overlaps
+         // calculate overlaps 
          currentES->CalcOverlapAOsWithAnotherConfiguration(overlapAOs, tmpMolecule);
          cout << "overlapAOs" << endl;
          for(int i=0; i<molecule.GetTotalNumberAOs(); i++){
@@ -164,18 +164,28 @@ void NASCO::DoNASCO(Molecule& molecule){
          cout << endl;
 
          currentES->CalcOverlapSingletSDsWithAnotherElectronicStructure(overlapSingletSDs, overlapMOs);
-         int dimOverlapSingleSDs = Parameters::GetInstance()->GetActiveOccCIS()
+         int dimOverlapSingletSDs = Parameters::GetInstance()->GetActiveOccCIS()
                                   *Parameters::GetInstance()->GetActiveOccCIS()
                                   +1;
          cout << "overlap singlet slater determinants" << endl;
-         for(int i=0; i<dimOverlapSingleSDs; i++){
-            for(int j=0; j<dimOverlapSingleSDs; j++){
+         for(int i=0; i<dimOverlapSingletSDs; i++){
+            for(int j=0; j<dimOverlapSingletSDs; j++){
                printf("%e\t",overlapSingletSDs[i][j]);
             }
             cout << endl;
          }
          cout << endl;
 
+         currentES->CalcOverlapESsWithAnotherElectronicStructure(overlapESs, overlapSingletSDs, *tmpES);
+         int dimOverlapESs = Parameters::GetInstance()->GetNumberElectronicStatesNASCO();
+         cout << "overlapESs" << endl;
+         for(int i=0; i<dimOverlapESs; i++){
+            for(int j=0; j<dimOverlapESs; j++){
+               printf("%e\t",overlapESs[i][j]);
+            }
+            cout << endl;
+         }
+         cout << endl;
             
          // Synchronous molecular configuration and electronic states
          this->SynchronousMolecularConfiguration(molecule, tmpMolecule);
@@ -326,14 +336,14 @@ void NASCO::MallocOverlapsDifferentMolecules(double*** overlapAOs,
                                              const Molecule& molecule) const{
    int dimOverlapAOs = molecule.GetTotalNumberAOs();
    int dimOverlapMOs = dimOverlapAOs;
-   int dimOverlapSingleSDs = Parameters::GetInstance()->GetActiveOccCIS()
+   int dimOverlapSingletSDs = Parameters::GetInstance()->GetActiveOccCIS()
                             *Parameters::GetInstance()->GetActiveVirCIS()
                             +1;
    int dimOverlapESs = Parameters::GetInstance()->GetNumberElectronicStatesNASCO();
-   MallocerFreer::GetInstance()->Malloc<double>(overlapAOs,        dimOverlapAOs,       dimOverlapAOs);
-   MallocerFreer::GetInstance()->Malloc<double>(overlapMOs,        dimOverlapMOs,       dimOverlapMOs);
-   MallocerFreer::GetInstance()->Malloc<double>(overlapSingletSDs, dimOverlapSingleSDs, dimOverlapSingleSDs);
-   MallocerFreer::GetInstance()->Malloc<double>(overlapESs,        dimOverlapESs,       dimOverlapESs);
+   MallocerFreer::GetInstance()->Malloc<double>(overlapAOs,        dimOverlapAOs,        dimOverlapAOs);
+   MallocerFreer::GetInstance()->Malloc<double>(overlapMOs,        dimOverlapMOs,        dimOverlapMOs);
+   MallocerFreer::GetInstance()->Malloc<double>(overlapSingletSDs, dimOverlapSingletSDs, dimOverlapSingletSDs);
+   MallocerFreer::GetInstance()->Malloc<double>(overlapESs,        dimOverlapESs,        dimOverlapESs);
 }
 
 void NASCO::FreeOverlapsDifferentMolecules(double*** overlapAOs,
@@ -343,14 +353,14 @@ void NASCO::FreeOverlapsDifferentMolecules(double*** overlapAOs,
                                            const MolDS_base::Molecule& molecule) const{
    int dimOverlapAOs = molecule.GetTotalNumberAOs();
    int dimOverlapMOs = dimOverlapAOs;
-   int dimOverlapSingleSDs = Parameters::GetInstance()->GetActiveOccCIS()
+   int dimOverlapSingletSDs = Parameters::GetInstance()->GetActiveOccCIS()
                             *Parameters::GetInstance()->GetActiveVirCIS()
                             +1;
    int dimOverlapESs = Parameters::GetInstance()->GetNumberElectronicStatesNASCO();
-   MallocerFreer::GetInstance()->Free<double>(overlapAOs,        dimOverlapAOs,       dimOverlapAOs);
-   MallocerFreer::GetInstance()->Free<double>(overlapMOs,        dimOverlapMOs,       dimOverlapMOs);
-   MallocerFreer::GetInstance()->Free<double>(overlapSingletSDs, dimOverlapSingleSDs, dimOverlapSingleSDs);
-   MallocerFreer::GetInstance()->Free<double>(overlapESs,        dimOverlapESs,       dimOverlapESs);
+   MallocerFreer::GetInstance()->Free<double>(overlapAOs,        dimOverlapAOs,        dimOverlapAOs);
+   MallocerFreer::GetInstance()->Free<double>(overlapMOs,        dimOverlapMOs,        dimOverlapMOs);
+   MallocerFreer::GetInstance()->Free<double>(overlapSingletSDs, dimOverlapSingletSDs, dimOverlapSingletSDs);
+   MallocerFreer::GetInstance()->Free<double>(overlapESs,        dimOverlapESs,        dimOverlapESs);
 }
 
 }

--- a/src/zindo/ZindoS.cpp
+++ b/src/zindo/ZindoS.cpp
@@ -30,6 +30,7 @@
 #include"../base/PrintController.h"
 #include"../base/MolDSException.h"
 #include"../base/Uncopyable.h"
+#include"../wrappers/Blas.h"
 #include"../wrappers/Lapack.h"
 #include"../base/Enums.h"
 #include"../base/MathUtilities.h"
@@ -763,6 +764,58 @@ void ZindoS::CalcOverlapSingletSDsWithAnotherElectronicStructure(double** overla
    MallocerFreer::GetInstance()->Free<double>(&tmpMatrix3, numberOcc, numberOcc);
 }
 
+// calculate overlapESs (ES means eigenstate) matrix between different electronic-structure, S^{ES}_{ij}.
+// i and j are singlet SDs belonging to left and right hand side electronic-structures, respectively.
+// The index i=0 means the ground state.
+// This overlapESs is calculated from the overlapsingletSDs.
+// Note that rhs-electronic-structure is this electronic-structure  
+// and lhs-electronic-structure is another electronic-structure.
+void ZindoS::CalcOverlapESsWithAnotherElectronicStructure(double** overlapESs, 
+                                                          double const* const* overlapSingletSDs,
+                                                          const MolDS_base::ElectronicStructure& lhsElectronicStructure) const{
+   const ElectronicStructure* rhsElectronicStructure = this;
+   double const* const* rhsMatrixCIS = this->matrixCIS;
+   double const* const* lhsMatrixCIS = lhsElectronicStructure.GetMatrixCIS();
+   int dimOverlapSingletSDs = this->matrixCISdimension + 1;
+   int dimOverlapESs = Parameters::GetInstance()->GetNumberElectronicStatesNASCO();
+   int groundstate = 0;
+   // extended CIS matrix includes groundstate althoug matrixCIS does not include groundstate.
+   double** lhsExtendedMatrixCIS=NULL;
+   double** rhsExtendedMatrixCIS=NULL;
+   double** tmpMatrix=NULL;
+   MallocerFreer::GetInstance()->Malloc<double>(&lhsExtendedMatrixCIS, dimOverlapSingletSDs, dimOverlapSingletSDs);
+   MallocerFreer::GetInstance()->Malloc<double>(&rhsExtendedMatrixCIS, dimOverlapSingletSDs, dimOverlapSingletSDs);
+   MallocerFreer::GetInstance()->Malloc<double>(&tmpMatrix,            dimOverlapSingletSDs, dimOverlapESs);
+   lhsExtendedMatrixCIS[groundstate][groundstate] = 1.0;
+   rhsExtendedMatrixCIS[groundstate][groundstate] = 1.0;
+   for(int i=1; i<dimOverlapESs; i++){
+      for(int j=1; j<dimOverlapSingletSDs; j++){
+         rhsExtendedMatrixCIS[i][j] = rhsMatrixCIS[i-1][j-1];
+         lhsExtendedMatrixCIS[i][j] = lhsMatrixCIS[i-1][j-1];
+      }
+   }
+   // calc. overlap between eigenstates
+   bool isColumnMajorOverlapSingletSDs = false;
+   bool isColumnMajorRhsMatrixCIS = true;
+   double alpha=1.0;
+   double beta=0.0;
+   MolDS_wrappers::Blas::GetInstance()->Dgemm(isColumnMajorOverlapSingletSDs,
+                                              isColumnMajorRhsMatrixCIS,
+                                              dimOverlapSingletSDs, dimOverlapESs, dimOverlapSingletSDs,
+                                              alpha,
+                                              overlapSingletSDs,
+                                              rhsExtendedMatrixCIS,
+                                              beta,
+                                              tmpMatrix);
+   MolDS_wrappers::Blas::GetInstance()->Dgemm(dimOverlapESs, dimOverlapESs, dimOverlapSingletSDs,
+                                              lhsExtendedMatrixCIS,
+                                              tmpMatrix,
+                                              overlapESs);
+   MallocerFreer::GetInstance()->Free<double>(&lhsExtendedMatrixCIS, dimOverlapSingletSDs, dimOverlapSingletSDs);
+   MallocerFreer::GetInstance()->Free<double>(&rhsExtendedMatrixCIS, dimOverlapSingletSDs, dimOverlapSingletSDs);
+   MallocerFreer::GetInstance()->Free<double>(&tmpMatrix,            dimOverlapSingletSDs, dimOverlapESs);
+}
+
 // The order of mol, moJ, moK, moL is consistent with Eq. (9) in [RZ_1973]
 double ZindoS::GetMolecularIntegralElement(int moI, int moJ, int moK, int moL, 
                                            const Molecule& molecule, 

--- a/src/zindo/ZindoS.h
+++ b/src/zindo/ZindoS.h
@@ -31,6 +31,9 @@ public:
    void OutputCISResults() const;
    void CalcOverlapSingletSDsWithAnotherElectronicStructure(double** overlapSingletSDs, 
                                                             double const* const* overlapMOs) const;
+   void CalcOverlapESsWithAnotherElectronicStructure(double** overlapESs, 
+                                                     double const* const* overlapSingletSDs,
+                                                     const MolDS_base::ElectronicStructure& lhsElectronicStructure) const;
 protected:
    std::string errorMessageDavidsonNotConverged;
    std::string errorMessageCalcCISMatrix;