Commit: 6de33cc276c8c726fb41a96149424f51a55163fd - MolDS (git)

Commit MetaInfo

• Revision: 6de33cc276c8c726fb41a96149424f51a55163fd (tree)
• Time: 2012-11-09 13:07:57
• Author: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

input module for the initial electronic eigenstate for NASCO is implemented. #28791

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1112 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/base/InputParser.cpp
• modified: src/base/InputParser.h
• modified: src/base/Parameters.cpp
• modified: src/base/Parameters.h

Incremental Difference

--- a/src/base/InputParser.cpp
+++ b/src/base/InputParser.cpp
@@ -87,6 +87,8 @@ void InputParser::SetMessages(){
       = "Error in base::InputParser::ValidateNascoConditions: Theory you set is not supported for NASCO.\n";
    this->errorMessageNonValidNumberExcitedStatesNASCO
       = "Error in base::InputParser::ValidateNascoConditions: The Number of electronic states of NASCO should be not over the number of CIS excited states plus 1.\n";
+   this->errorMessageNonValidInitialElectronicStateNASCO
+      = "Error in base::InputParser::ValidateNascoConditions: The initial electronic states for NASCO should be set to one of the electronic eigenstates used in NASCO.\n";
    this->errorMessageNonValidExcitedStatesOptimization
       = "Error in base::InputParser::ValidateOptimizationConditions: Excited state on which optimization is carried out or CIS condition are wrong.\n";
    this->errorMessageNonValidElectronicStateFrequencies
@@ -98,6 +100,7 @@ void InputParser::SetMessages(){
    this->errorMessageTheory = "Theory: ";
    this->errorMessageNumberExcitedStateCIS = "Number of CIS excited states: ";
    this->errorMessageNumberElectronicStatesNASCO = "Number of electronic states for NASCO: ";
+   this->errorMessageInitialElectronicStateNASCO = "Initial electronic state for NASCO: ";
    this->messageStartParseInput = "**********  START: Parse input  **********\n";
    this->messageDoneParseInput =  "**********  DONE: Parse input  ***********\n\n\n";
    this->messageTotalNumberAOs = "\tTotal number of valence AOs: ";
@@ -160,11 +163,12 @@ void InputParser::SetMessages(){
    this->messageRpmdSeed          = "\t\tSeed: ";
 
    // NASCO
-   this->messageNascoConditions    = "\tNasco conditions:\n";
-   this->messageNascoTotalSteps    = "\t\tTotal steps: ";
-   this->messageNascoNumElecStates = "\t\tNumber of the electronic eigenstates: ";
-   this->messageNascoTimeWidth     = "\t\tTime width: ";
-   this->messageNascoSeed          = "\t\tSeed: ";
+   this->messageNascoConditions       = "\tNasco conditions:\n";
+   this->messageNascoTotalSteps       = "\t\tTotal steps: ";
+   this->messageNascoNumElecStates    = "\t\tNumber of the electronic eigenstates: ";
+   this->messageNascoInitialElecState = "\t\tInitial electronic eigenstate: ";
+   this->messageNascoTimeWidth        = "\t\tTime width: ";
+   this->messageNascoSeed             = "\t\tSeed: ";
 
    // Optimization
    this->messageOptimizationConditions  = "\tOptimization conditions:\n";
@@ -336,12 +340,13 @@ void InputParser::SetMessages(){
    this->stringRPMDSeed          = "seed";
 
    // NASCO
-   this->stringNASCO              = "nasco";
-   this->stringNASCOEnd           = "nasco_end";
-   this->stringNASCOTotalSteps    = "total_steps";
-   this->stringNASCONumElecStates = "num_electronic_states";
-   this->stringNASCOTimeWidth     = "dt";
-   this->stringNASCOSeed          = "seed";
+   this->stringNASCO                 = "nasco";
+   this->stringNASCOEnd              = "nasco_end";
+   this->stringNASCOTotalSteps       = "total_steps";
+   this->stringNASCONumElecStates    = "num_electronic_states";
+   this->stringNASCOInitialElecState = "initial_electronic_state";
+   this->stringNASCOTimeWidth        = "dt";
+   this->stringNASCOSeed             = "seed";
 
    // Opt
    this->stringOptimization                  = "optimization";
@@ -940,6 +945,12 @@ int InputParser::ParseConditionsNASCO(vector<string>* inputTerms, int parseIndex
          Parameters::GetInstance()->SetNumberElectronicStatesNASCO(numElecStates);
          parseIndex++;
       }
+      // initial electronic eigenstates for NASCO.
+      if((*inputTerms)[parseIndex].compare(this->stringNASCOInitialElecState) == 0){
+         int initElecState = atoi((*inputTerms)[parseIndex+1].c_str());
+         Parameters::GetInstance()->SetInitialElectronicStateNASCO(initElecState);
+         parseIndex++;
+      }
       // time width for NASCO.
       if((*inputTerms)[parseIndex].compare(this->stringNASCOTimeWidth) == 0){
          double timeWidth = atof((*inputTerms)[parseIndex+1].c_str()) * Parameters::GetInstance()->GetFs2AU();
@@ -1408,6 +1419,16 @@ void InputParser::ValidateNascoConditions(const Molecule& molecule) const{
       ss << this->errorMessageNumberExcitedStateCIS << numberExcitedStatesCIS << endl;
       throw MolDSException(ss.str());
    } 
+   // Validate initial electronic eigenstate
+   int initialElectronicStateNASCO = Parameters::GetInstance()->GetInitialElectronicStateNASCO();
+   int numberElectronicStatesNASCO = Parameters::GetInstance()->GetNumberElectronicStatesNASCO();
+   if(numberElectronicStatesNASCO<=initialElectronicStateNASCO){
+      stringstream ss;
+      ss << this->errorMessageNonValidInitialElectronicStateNASCO;
+      ss << this->errorMessageNumberElectronicStatesNASCO << numberElectronicStatesNASCO << endl;
+      ss << this->errorMessageInitialElectronicStateNASCO << initialElectronicStateNASCO << endl;
+      throw MolDSException(ss.str());
+   }
 }
 
 void InputParser::ValidateOptimizationConditions(const Molecule& molecule) const{
@@ -1613,6 +1634,8 @@ void InputParser::OutputNascoConditions() const{
                                            % Parameters::GetInstance()->GetTotalStepsNASCO());
    this->OutputLog(boost::format("%s%d\n") % this->messageNascoNumElecStates.c_str() 
                                            % Parameters::GetInstance()->GetNumberElectronicStatesNASCO());
+   this->OutputLog(boost::format("%s%d\n") % this->messageNascoInitialElecState.c_str() 
+                                           % Parameters::GetInstance()->GetInitialElectronicStateNASCO());
    this->OutputLog(boost::format("%s%lf%s\n") % this->messageNascoTimeWidth.c_str() 
                                               % (Parameters::GetInstance()->GetTimeWidthNASCO()/Parameters::GetInstance()->GetFs2AU()) 
                                               % this->messageFs.c_str());

--- a/src/base/InputParser.h
+++ b/src/base/InputParser.h
@@ -39,6 +39,7 @@ private:
    std::string errorMessageNonValidExcitedStatesRPMD;
    std::string errorMessageNonValidTheoriesNASCO;
    std::string errorMessageNonValidNumberExcitedStatesNASCO;
+   std::string errorMessageNonValidInitialElectronicStateNASCO;
    std::string errorMessageNonValidExcitedStatesOptimization;
    std::string errorMessageNonValidElectronicStateFrequencies;
    std::string errorMessageNonValidTheoryFrequencies;
@@ -47,6 +48,7 @@ private:
    std::string errorMessageTheory;
    std::string errorMessageNumberExcitedStateCIS;
    std::string errorMessageNumberElectronicStatesNASCO;
+   std::string errorMessageInitialElectronicStateNASCO;
    std::string messageStartParseInput;
    std::string messageDoneParseInput;
    std::string messageTotalNumberAOs;
@@ -105,6 +107,7 @@ private:
    std::string messageNascoConditions;
    std::string messageNascoTotalSteps;
    std::string messageNascoNumElecStates;
+   std::string messageNascoInitialElecState;
    std::string messageNascoTimeWidth;
    std::string messageNascoSeed;
    // Optimization
@@ -261,6 +264,7 @@ private:
    std::string stringNASCOEnd;
    std::string stringNASCOTotalSteps;
    std::string stringNASCONumElecStates;
+   std::string stringNASCOInitialElecState;
    std::string stringNASCOTimeWidth;
    std::string stringNASCOSeed;
    // Optimization

--- a/src/base/Parameters.cpp
+++ b/src/base/Parameters.cpp
@@ -186,6 +186,7 @@ void Parameters::SetDefaultValues(){
    this->seedRPMD                   = static_cast<unsigned long>(time(0));
    // NASCO
    this->numberElectronicStatesNASCO = 3;
+   this->initialElectronicStateNASCO = 0;
    this->totalStepsNASCO             = 10;
    this->timeWidthNASCO              = 0.1*this->fs2AU;
    this->seedNASCO                   = static_cast<unsigned long>(time(0));
@@ -821,6 +822,14 @@ void Parameters::SetNumberElectronicStatesNASCO(int numberElectronicStates){
    this->numberElectronicStatesNASCO = numberElectronicStates;
 }
 
+int Parameters::GetInitialElectronicStateNASCO() const{
+   return this->initialElectronicStateNASCO;
+}
+
+void Parameters::SetInitialElectronicStateNASCO(int initialElectronicState){
+   this->initialElectronicStateNASCO = initialElectronicState;
+}
+
 double Parameters::GetTimeWidthNASCO() const{
    return this->timeWidthNASCO;
 }

--- a/src/base/Parameters.h
+++ b/src/base/Parameters.h
@@ -178,6 +178,8 @@ public:
    void          SetTotalStepsNASCO(int totalSteps);
    int           GetNumberElectronicStatesNASCO() const;
    void          SetNumberElectronicStatesNASCO(int NumberElectronicStates);
+   int           GetInitialElectronicStateNASCO() const;
+   void          SetInitialElectronicStateNASCO(int initialElectronicState);
    unsigned long GetSeedNASCO() const;
    void          SetSeedNASCO(unsigned long seed);
    double        GetTimeWidthNASCO() const;
@@ -296,6 +298,7 @@ private:
    // NASCO
    int           totalStepsNASCO;
    int           numberElectronicStatesNASCO;
+   int           initialElectronicStateNASCO;
    double        timeWidthNASCO;
    unsigned long seedNASCO;
    // Optimization