提交: d611b34fad6f905f0d5b3e182e2157e4d0c8ac17 - MolDS (git)

Commit MetaInfo

• 修订版: d611b34fad6f905f0d5b3e182e2157e4d0c8ac17 (tree)
• 时间: 2013-01-23 07:12:45
• 作者: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

Output on/off of DIIS and diisError of Cndo2::DoDIIS for each SCF step. #30554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1245 1136aad2-a195-0410-b898-f5ea1d11b9d8

更改概述

• modified: src/cndo/Cndo2.cpp
• modified: src/cndo/Cndo2.h

差异

--- a/src/cndo/Cndo2.cpp
+++ b/src/cndo/Cndo2.cpp
@@ -198,9 +198,11 @@ void Cndo2::SetMessages(){
    this->messageStartSCF = "**********  START: CNDO/2-SCF  **********\n";
    this->messageDoneSCF = "**********  DONE: CNDO/2-SCF  **********\n\n\n";
    this->messageOmpElapsedTimeSCF = "\tElapsed time(omp) for the SCF = ";
-   this->messageIterSCF = "SCF iter=";
-   this->messageDensityRMS = ": RMS density=";
-   this->messageEnergyMO = "\tEnergy of MO:";
+   this->messageIterSCF =     "\tSCF iter ";
+   this->messageDensityRMS =  ":\tRMS density = ";
+   this->messageDiisError =   "\tDIIS error = ";
+   this->messageDiisApplied = " (DIIS was applied)";
+   this->messageEnergyMO =    "\tEnergy of MO:";
    this->messageEnergyMOTitle = "\t\t\t| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | \n";
    this->messageOcc = "occ";
    this->messageUnOcc = "unocc";
@@ -528,9 +530,11 @@ void Cndo2::DoSCF(bool requiresGuess){
       this->CalcTwoElecTwoCore(this->twoElecTwoCore, *this->molecule);
 
       // SCF
-      double rmsDensity;
+      double rmsDensity=0.0;
       int maxIterationsSCF = Parameters::GetInstance()->GetMaxIterationsSCF();
       bool isGuess=true;
+      bool hasAppliedDIIS=false;
+      double diisError=0.0;
       for(int iterationStep=0; iterationStep<maxIterationsSCF; iterationStep++){
          this->CalcAtomicElectronPopulation(this->atomicElectronPopulation, 
                                             this->orbitalElectronPopulation, 
@@ -564,7 +568,9 @@ void Cndo2::DoSCF(bool requiresGuess){
                                                                this->orbitalElectronPopulation,
                                                                this->molecule->GetTotalNumberAOs(), 
                                                                &rmsDensity, 
-                                                               iterationStep);
+                                                               iterationStep,
+                                                               diisError,
+                                                               hasAppliedDIIS);
          if(hasConverged){
             this->OutputLog(this->messageSCFMetConvergence);
             this->CalcSCFProperties();
@@ -583,6 +589,8 @@ void Cndo2::DoSCF(bool requiresGuess){
                             diisStoredErrorVect,
                             diisErrorProducts,
                             diisErrorCoefficients,
+                            diisError,
+                            hasAppliedDIIS,
                             Parameters::GetInstance()->GetDiisNumErrorVectSCF(),
                             *this->molecule,
                             iterationStep);
@@ -794,11 +802,13 @@ void Cndo2::DoDIIS(double** orbitalElectronPopulation,
                    double const* const* oldOrbitalElectronPopulation,
                    double*** diisStoredDensityMatrix,
                    double*** diisStoredErrorVect,
-                   double** diisErrorProducts,
-                   double* diisErrorCoefficients,
-                   int diisNumErrorVect,
-                   const Molecule& molecule,
-                   int step) const{
+                   double**  diisErrorProducts,
+                   double*   diisErrorCoefficients,
+                   double&   diisError,
+                   bool&     hasAppliedDIIS,
+                   int       diisNumErrorVect,
+                   const     Molecule& molecule,
+                   int       step) const{
    int totalNumberAOs = molecule.GetTotalNumberAOs();
    double diisStartError = Parameters::GetInstance()->GetDiisStartErrorSCF();
    double diisEndError = Parameters::GetInstance()->GetDiisEndErrorSCF();
@@ -881,14 +891,16 @@ void Cndo2::DoDIIS(double** orbitalElectronPopulation,
       diisErrorProducts[diisNumErrorVect][diisNumErrorVect] = 0.0;
       diisErrorCoefficients[diisNumErrorVect] = -1.0;
 
-      double eMax = 0;
+      diisError = 0.0;
       for(int j=0; j<totalNumberAOs; j++){
          for(int k=0; k<totalNumberAOs; k++){
-            eMax = max(eMax, fabs(diisStoredErrorVect[diisNumErrorVect-1][j][k]));
+            diisError = max(diisError, fabs(diisStoredErrorVect[diisNumErrorVect-1][j][k]));
          }
       }
 
-      if(diisNumErrorVect <= step && diisEndError<eMax && eMax<diisStartError){
+      hasAppliedDIIS = false;
+      if(diisNumErrorVect <= step && diisEndError<diisError && diisError<diisStartError){
+         hasAppliedDIIS = true;
          MolDS_wrappers::Lapack::GetInstance()->Dsysv(diisErrorProducts, 
                                                       diisErrorCoefficients, 
                                                       diisNumErrorVect+1);
@@ -1299,9 +1311,11 @@ void Cndo2::UpdateOldOrbitalElectronPopulation(double** oldOrbitalElectronPopula
 
 bool Cndo2::SatisfyConvergenceCriterion(double const* const * oldOrbitalElectronPopulation,
                                         double const* const * orbitalElectronPopulation,
-                                        int numberAOs,
+                                        int     numberAOs,
                                         double* rmsDensity,
-                                        int times) const{
+                                        int     times,
+                                        double  diisError,
+                                        bool    hasAppliedDIIS) const{
    bool satisfy = false;
    double change = 0.0;
    stringstream ompErrors;
@@ -1322,11 +1336,15 @@ bool Cndo2::SatisfyConvergenceCriterion(double const* const * oldOrbitalElectron
       throw MolDSException(ompErrors.str());
    }
    *rmsDensity = sqrt(change);
-  
-   this->OutputLog(boost::format("%s%d%s%.15lf\n") % this->messageIterSCF.c_str()
-                                                   % times
-                                                   % this->messageDensityRMS.c_str()
-                                                   % *rmsDensity);
+ 
+   string diisOnOff = hasAppliedDIIS ? this->messageDiisApplied : "";
+   this->OutputLog(boost::format("%s%d%s%.15lf%s%e%s\n") % this->messageIterSCF.c_str()
+                                                       % times
+                                                       % this->messageDensityRMS.c_str()
+                                                       % *rmsDensity
+                                                       % this->messageDiisError.c_str()
+                                                       % diisError
+                                                       % diisOnOff);
 
    if(*rmsDensity < Parameters::GetInstance()->GetThresholdSCF()){
       satisfy = true;

--- a/src/cndo/Cndo2.h
+++ b/src/cndo/Cndo2.h
@@ -256,6 +256,8 @@ private:
    std::string errorMessageRhs;
    std::string messageIterSCF;
    std::string messageDensityRMS;
+   std::string messageDiisError;
+   std::string messageDiisApplied;
    std::string messageEnergyMO;
    std::string messageEnergyMOTitle;
    std::string messageElecEnergy;
@@ -322,9 +324,11 @@ private:
                                               double const* const* overlapAOs) const;
    bool SatisfyConvergenceCriterion(double const* const* oldOrbitalElectronPopulation, 
                                     double const* const* orbitalElectronPopulation,
-                                    int numberAOs, 
+                                    int     numberAOs, 
                                     double* rmsDensity, 
-                                    int times) const;
+                                    int     times,
+                                    double  diisErro,
+                                    bool    hasAppliedDIIS) const;
    void UpdateOldOrbitalElectronPopulation(double** oldOrbitalElectronPopulation, 
                                            double const* const* orbitalElectronPopulation,
                                            int numberAOs) const;
@@ -420,6 +424,8 @@ private:
                double*** diisStoredErrorVect,
                double**  diisErrorProducts,
                double*   diisErrorCoefficients,
+               double&   diisError,
+               bool&     hasAppliedDIIS,
                int       diisNumErrorVect,
                const MolDS_base::Molecule& molecule, 
                int step) const;