Commit: 8786e01e493253695280b6a170fb6d38dda4e14c - MolDS (git)

Commit MetaInfo

• Revision: 8786e01e493253695280b6a170fb6d38dda4e14c (tree)
• Time: 2011-11-09 02:56:09
• Author: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

Cndo::MoEnergy is renamed to Cndo::MoEnergyGap.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@272 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/cndo/Cndo2.h
• modified: src/input.in
• modified: src/zindo/ZindoS.h

Incremental Difference

--- a/src/cndo/Cndo2.h
+++ b/src/cndo/Cndo2.h
@@ -102,14 +102,14 @@ protected:
    void CalcRotatingMatrixFirstDerivatives(double*** rMatFirstDeri, 
                                            Atom* atomA,
                                            Atom* atomB);
-   struct MoEnergy{
-      double energy;
+   struct MoEnergyGap{
+      double energyGap;
       int occIndex;
       int virIndex;
       int slaterIndex;
    };
-   struct LessMoEnergy { bool operator()(const MoEnergy& rLeft, const MoEnergy& rRight) 
-      const { return rLeft.energy < rRight.energy; } };
+   struct LessMoEnergyGap { bool operator()(const MoEnergyGap& rLeft, const MoEnergyGap& rRight) 
+      const { return rLeft.energyGap < rRight.energyGap; } };
 private:
    string messageEnergiesMOs;
    string messageEnergiesMOsTitle;

--- a/src/input.in
+++ b/src/input.in
@@ -22,21 +22,21 @@ SCF
    diis_end_error 0.00000002
 SCF_END
 
-//CIS
-//   davidson yes
-//   active_occ 100
-//   active_vir 100
-//   nstates 10
-//   max_iter 200
-//   max_dim 1000
-//   norm_tol 0.000001
-//CIS_END
-
-MD
-   total_steps 20000
-   electronic_state 0
-   dt 0.05
-MD_END
+CIS
+   davidson yes
+   active_occ 100
+   active_vir 100
+   nstates 10
+   max_iter 200
+   max_dim 1000
+   norm_tol 0.000001
+CIS_END
+
+//MD
+//   total_steps 20000
+//   electronic_state 0
+//   dt 0.05
+//MD_END
 
 //INERTIA
 //   origin 1.0 2.0 30.0
@@ -191,20 +191,20 @@ MD_END
 //GEOMETRY_END
 
 // benzene
-//GEOMETRY
-//   C  -0.505391      0.552561      0.000000
-//   C  0.889769      0.552561      0.000000
-//   C  1.587307      1.760312      0.000000
-//   C  0.889653      2.968821     -0.001199
-//   C  -0.505172      2.968743     -0.001678
-//   C  -1.202773      1.760537     -0.000682
-//   H  -1.055150     -0.399756      0.000450
-//   H  1.439277     -0.399952      0.001315
-//   H  2.686987      1.760392      0.000634
-//   H  1.439853      3.920964     -0.001258
-//   H  -1.055294      3.921024     -0.002631
-//   H  -2.302377      1.760720     -0.000862
-//GEOMETRY_END
+GEOMETRY
+   C  -0.505391      0.552561      0.000000
+   C  0.889769      0.552561      0.000000
+   C  1.587307      1.760312      0.000000
+   C  0.889653      2.968821     -0.001199
+   C  -0.505172      2.968743     -0.001678
+   C  -1.202773      1.760537     -0.000682
+   H  -1.055150     -0.399756      0.000450
+   H  1.439277     -0.399952      0.001315
+   H  2.686987      1.760392      0.000634
+   H  1.439853      3.920964     -0.001258
+   H  -1.055294      3.921024     -0.002631
+   H  -2.302377      1.760720     -0.000862
+GEOMETRY_END
 
 // acetylene
 //GEOMETRY
@@ -223,12 +223,12 @@ MD_END
 //GEOMETRY_END
 
 // acetylene3
-GEOMETRY
- C                     0.24933   0.01  -0.01 
- C                     1.45053   0.0    0.20 
- H                    -0.82067   0.02  -0.050 
- H                     2.52053  -0.10   0.0 
-GEOMETRY_END
+//GEOMETRY
+// C                     0.24933   0.01  -0.01 
+// C                     1.45053   0.0    0.20 
+// H                    -0.82067   0.02  -0.050 
+// H                     2.52053  -0.10   0.0 
+//GEOMETRY_END
 
 // C2Li2
 //GEOMETRY

--- a/src/zindo/ZindoS.h
+++ b/src/zindo/ZindoS.h
@@ -98,7 +98,7 @@ private:
                                   double* ritzVector, 
                                   double* interactionEigenEnergies, 
                                   int residualVectorIndex);
-   void SortSingleExcitationSlaterDeterminants(vector<MoEnergy>* moEnergies);
+   void SortSingleExcitationSlaterDeterminants(vector<MoEnergyGap>* moEnergyGaps);
    void UpdateExpansionVectors(double** expansionVectors, 
                                double* interactionEigenEnergies, 
                                double* residualVector,
@@ -856,7 +856,7 @@ void ZindoS::DoesCIS(){
    cout << this->messageDoneCIS;
 }
 
-void ZindoS::SortSingleExcitationSlaterDeterminants(vector<MoEnergy>* moEnergies){
+void ZindoS::SortSingleExcitationSlaterDeterminants(vector<MoEnergyGap>* moEnergyGaps){
 
    int numberOcc = Parameters::GetInstance()->GetActiveOccCIS();
    int numberVir = Parameters::GetInstance()->GetActiveVirCIS();
@@ -865,10 +865,10 @@ void ZindoS::SortSingleExcitationSlaterDeterminants(vector<MoEnergy>* moEnergies
       int moI = this->molecule->GetTotalNumberValenceElectrons()/2 - (k/numberVir) -1;
       int moA = this->molecule->GetTotalNumberValenceElectrons()/2 + (k%numberVir);
 
-      MoEnergy moEnergy = {this->energiesMO[moA] - this->energiesMO[moI], moI, moA, k};
-      moEnergies->push_back(moEnergy);
+      MoEnergyGap moEnergyGap = {this->energiesMO[moA] - this->energiesMO[moI], moI, moA, k};
+      moEnergyGaps->push_back(moEnergyGap);
    }
-   sort(moEnergies->begin(), moEnergies->end(), LessMoEnergy());
+   sort(moEnergyGaps->begin(), moEnergyGaps->end(), LessMoEnergyGap());
 }
 
 // This method is used for Davidson
@@ -985,12 +985,12 @@ void ZindoS::DoesCISDavidson(){
 
    try{
       // sort single excitation slater determinants
-      vector<MoEnergy> moEnergies;
-      this->SortSingleExcitationSlaterDeterminants(&moEnergies);
+      vector<MoEnergyGap> moEnergyGaps;
+      this->SortSingleExcitationSlaterDeterminants(&moEnergyGaps);
 
       // set initial expansion vectors and initial conveged vectors
       for(int k=0; k<numberExcitedStates; k++){
-         expansionVectors[moEnergies[k].slaterIndex][k] = 1.0;
+         expansionVectors[moEnergyGaps[k].slaterIndex][k] = 1.0;
          convergeExcitedStates[k] = false;
       }