Commit: 392f4d8ce533c35aad5ae95de5f027b0b9f2389f - MolDS (git)

Commit MetaInfo

• Révision: 392f4d8ce533c35aad5ae95de5f027b0b9f2389f (tree)
• l'heure: 2011-07-02 15:53:40
• Auteur: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Message de Log

CIS-direct (= without Davidson) is improved.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@99 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/base/InputParser.h
• modified: src/input.in
• modified: src/zindo/ZindoS.h

Modification

--- a/src/base/InputParser.h
+++ b/src/base/InputParser.h
@@ -29,8 +29,6 @@ private:
    InputParser(InputParser&);
    void operator = (InputParser&);
    ~InputParser();
-   string messageYES;
-   string messageNO;
    string messageStartParseInput;
    string messageDoneParseInput;
    string messageTotalNumberAOs;
@@ -50,6 +48,8 @@ private:
    string messageCisNumberActiveVir;
    string messageCisNumberExcitedStates;
    string messageCisDavidson;
+   string stringYES;
+   string stringNO;
    string stringSpace;
    string stringCommentOut;
    string stringTheory;
@@ -105,8 +105,6 @@ private:
 InputParser* InputParser::inputParser = NULL;
 
 InputParser::InputParser(){
-   this->messageYES = "YES";
-   this->messageNO = "NO";
    this->messageStartParseInput = "**********  START: Parse input  **********\n";
    this->messageDoneParseInput =  "**********  DONE: Parse input  ***********\n\n\n";
    this->messageTotalNumberAOs = "\tTotal number of valence AOs: ";
@@ -126,6 +124,8 @@ InputParser::InputParser(){
    this->messageCisNumberActiveVir = "\t\tNumber of active Vir.: ";
    this->messageCisNumberExcitedStates = "\t\tNumber of excited states: ";
    this->messageCisDavidson = "\t\tCIS-Davidson: ";
+   this->stringYES = "yes";
+   this->stringNO = "no";
    this->stringSpace = " ";
    this->stringCommentOut = "//";
    this->stringTheoryCNDO2 = "cndo/2";
@@ -418,7 +418,7 @@ void InputParser::Parse(Molecule* molecule){
             }
             // Davidson is used or not
             if(inputTerms[j].compare(this->stringCISDavidson) == 0){
-               if(inputTerms[j+1].compare(this->messageYES) == 0){
+               if(inputTerms[j+1].compare(this->stringYES) == 0){
                   Parameters::GetInstance()->SetIsDavidsonCIS(true);
                }
                else{
@@ -509,25 +509,35 @@ void InputParser::CalcMolecularBasics(Molecule* molecule){
 
 void InputParser::CalcCisCondition(Molecule* molecule){
 
-   int numberOcc = molecule->GetTotalNumberValenceElectrons()/2;
-   int numberVir = molecule->GetTotalNumberAOs() - numberOcc;
-
-   // check the number of active occupied orbitals.
-   if(numberOcc < Parameters::GetInstance()->GetActiveOccCIS()){
-      Parameters::GetInstance()->SetActiveOccCIS(numberOcc);
-   }   
-
-   // check the number of active virtual orbitals.
-   if(numberVir < Parameters::GetInstance()->GetActiveVirCIS()){
-      Parameters::GetInstance()->SetActiveVirCIS(numberVir);
-   }   
-
-   // check the number of calculated excited states.
-   int numberExcitedStates = Parameters::GetInstance()->GetActiveOccCIS() 
-                            *Parameters::GetInstance()->GetActiveVirCIS();
-   if(numberExcitedStates < Parameters::GetInstance()->GetNumberExcitedStatesCIS()){
-      Parameters::GetInstance()->SetNumberExcitedStatesCIS(numberExcitedStates);
-   }   
+   if(Parameters::GetInstance()->GetIsDavidsonCIS()){
+      // Davidson CIS
+      // ToDo: calc condition for CIS-Davidson
+      stringstream ss;
+      ss << "Condition check for CIS-Davidson in InputParser::CalcCisCondition is not implemented yet.\n\n";
+      throw MolDSException(ss.str());
+   }
+   else{
+      // direct CIS
+      int numberOcc = molecule->GetTotalNumberValenceElectrons()/2;
+      int numberVir = molecule->GetTotalNumberAOs() - numberOcc;
+
+      // check the number of active occupied orbitals.
+      if(numberOcc < Parameters::GetInstance()->GetActiveOccCIS()){
+         Parameters::GetInstance()->SetActiveOccCIS(numberOcc);
+      }   
+
+      // check the number of active virtual orbitals.
+      if(numberVir < Parameters::GetInstance()->GetActiveVirCIS()){
+         Parameters::GetInstance()->SetActiveVirCIS(numberVir);
+      }   
+
+      // check the number of calculated excited states.
+      int numberExcitedStates = Parameters::GetInstance()->GetActiveOccCIS() 
+                               *Parameters::GetInstance()->GetActiveVirCIS();
+      if(numberExcitedStates < Parameters::GetInstance()->GetNumberExcitedStatesCIS()){
+         Parameters::GetInstance()->SetNumberExcitedStatesCIS(numberExcitedStates);
+      }   
+   }
 
 }
 
@@ -561,10 +571,10 @@ void InputParser::OutputCisConditions(){
    printf("%s%d\n",this->messageCisNumberExcitedStates.c_str(),Parameters::GetInstance()->GetNumberExcitedStatesCIS());
    printf("%s",this->messageCisDavidson.c_str());
    if(Parameters::GetInstance()->GetIsDavidsonCIS()){
-      printf("%s\n",this->messageYES.c_str());
+      printf("%s\n",this->stringYES.c_str());
    }
    else{
-      printf("%s\n",this->messageNO.c_str());
+      printf("%s\n",this->stringNO.c_str());
    }
 
    cout << "\n";

--- a/src/input.in
+++ b/src/input.in
@@ -19,7 +19,7 @@ SCF
 SCF_END
 
 CIS
-   davidson no
+   davidson yes
    activeOcc 2
    activeVir 2
    nstates 1000

--- a/src/zindo/ZindoS.h
+++ b/src/zindo/ZindoS.h
@@ -37,6 +37,9 @@ protected:
    virtual double GetMolecularIntegralElement(int moI, int moJ, int moK, int moL, 
                                               Molecule* molecule, double** fockMatrix, double** gammaAB);
 private:
+   double** matrixCIS;
+   double* excitedEnergies;
+   int matrixCISdimension;
    double GetCoulombInt(OrbitalType orbital1, 
                         OrbitalType orbital2, 
                         Atom* atom); // Apendix in [BZ_1979]
@@ -45,6 +48,8 @@ private:
                          Atom* atom); // Apendix in [BZ_1979]
    double GetNishimotoMatagaTwoEleInt(Atom* atomA, OrbitalType orbitalA, 
                                            Atom* atomB, OrbitalType orbitalB); // ref. [MN_1957] and (5a) in [AEZ_1986]
+   void DoesCISDirect();
+   void DoesCISDavidson();
    string errorMessageNishimotoMataga;
    string messageStartCIS;
    string messageDoneCIS;
@@ -54,10 +59,21 @@ ZindoS::ZindoS() : MolDS_cndo::Cndo2(){
    this->theory = ZINDOS;
    this->SetMessages();
    this->SetEnableAtomTypes();
+   this->matrixCIS = NULL;
+   this->excitedEnergies = NULL;
+   this->matrixCISdimension = 0;
    //cout << "ZindoS created\n";
 }
 
 ZindoS::~ZindoS(){
+   if(this->matrixCIS != NULL){
+      MallocerFreer::GetInstance()->FreeDoubleMatrix2d(&this->matrixCIS, this->matrixCISdimension);
+      //cout << "matrixCIS deleted\n";
+   }
+   if(this->excitedEnergies != NULL){
+      MallocerFreer::GetInstance()->FreeDoubleMatrix1d(&this->excitedEnergies);
+      //cout << "exceitedEnergies deleted\n";
+   }
    //cout << "ZindoS deleted\n";
 }
 
@@ -601,16 +617,56 @@ double ZindoS::GetMolecularIntegralElement(int moI, int moJ, int moK, int moL,
    return value;
 }
 
-
 void ZindoS::DoesCIS(){
    cout << this->messageStartCIS;
 
+   if(Parameters::GetInstance()->GetIsDavidsonCIS()){
+      this->DoesCISDavidson();
+   }
+   else{
+      this->DoesCISDirect();
+   }
+
+   // output eigen energies
+   for(int k=0; k<Parameters::GetInstance()->GetNumberExcitedStatesCIS(); k++){
+      printf("%d-th excited energy: %e\n",k+1, this->excitedEnergies[k]);
+   }
+   cout << endl;
+   cout << this->messageDoneCIS;
+}
+
+void ZindoS::DoesCISDavidson(){
+   // ToDo: CIS-Davidson
+   stringstream ss;
+   ss << "CIS-Davidson (ZindoS::DoesCISDavidson()) is not implemented yet.\n\n";
+   throw MolDSException(ss.str());
+}
+
+void ZindoS::DoesCISDirect(){
+
    int numberOcc = Parameters::GetInstance()->GetActiveOccCIS();
    int numberVir = Parameters::GetInstance()->GetActiveVirCIS();
    int numberExcitedStates = Parameters::GetInstance()->GetNumberExcitedStatesCIS();
 
-   double** matrixCIS = MallocerFreer::GetInstance()->MallocDoubleMatrix2d(numberExcitedStates, numberExcitedStates);
-   double* excitedEnergies = MallocerFreer::GetInstance()->MallocDoubleMatrix1d(numberExcitedStates);
+   // malloc CIS matrix
+   if(this->matrixCIS == NULL){
+      this->matrixCISdimension = numberExcitedStates;
+      this->matrixCIS = MallocerFreer::GetInstance()->MallocDoubleMatrix2d(this->matrixCISdimension, 
+                                                                           this->matrixCISdimension);
+   }
+   else{
+      MallocerFreer::GetInstance()->InitializeDoubleMatrix2d(this->matrixCIS, 
+                                                             this->matrixCISdimension, 
+                                                             this->matrixCISdimension);
+   }
+
+   // malloc CIS eigen vector
+   if(this->excitedEnergies == NULL){
+      this->excitedEnergies = MallocerFreer::GetInstance()->MallocDoubleMatrix1d(this->matrixCISdimension);
+   }
+   else{
+      MallocerFreer::GetInstance()->InitializeDoubleMatrix1d(this->excitedEnergies, this->matrixCISdimension);
+   }
 
    double value=0.0;
    int moI;
@@ -647,7 +703,7 @@ void ZindoS::DoesCIS(){
                                                 this->molecule, this->fockMatrix, NULL);
                }
             
-               matrixCIS[k][l] = value;
+               this->matrixCIS[k][l] = value;
                l++;
             }
          }
@@ -656,27 +712,11 @@ void ZindoS::DoesCIS(){
    }
 
    bool calcEigenVectors = true;
-   MolDS_mkl_wrapper::LapackWrapper::GetInstance()->Dsyevd(matrixCIS,
-                                                           excitedEnergies, 
-                                                           numberExcitedStates, 
+   MolDS_mkl_wrapper::LapackWrapper::GetInstance()->Dsyevd(this->matrixCIS,
+                                                           this->excitedEnergies, 
+                                                           this->matrixCISdimension, 
                                                            calcEigenVectors);
 
-   // output eigen energies
-   for(int k=0; k<numberExcitedStates; k++){
-      printf("%d-th excited energy: %e\n",k+1, excitedEnergies[k]);
-   }
-   cout << endl;
-
-   if(matrixCIS != NULL){
-      MallocerFreer::GetInstance()->FreeDoubleMatrix2d(&matrixCIS, numberExcitedStates);
-      //cout << "matrixCIS deleted\n";
-   }
-   if(excitedEnergies != NULL){
-      MallocerFreer::GetInstance()->FreeDoubleMatrix1d(&excitedEnergies);
-      //cout << "exceitedEnergies deleted\n";
-   }
-
-   cout << this->messageDoneCIS;
 }