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修订版10a3740bcf663a52b5a1ccabdd39c8bbac28d607 (tree)
时间2012-12-03 18:45:00
作者Mikiya Fujii <mikiya.fujii@gmai...>
CommiterMikiya Fujii

Log Message

mulliken population for excited states. #28605

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1165 1136aad2-a195-0410-b898-f5ea1d11b9d8

更改概述

差异

--- a/src/base/InputParser.cpp
+++ b/src/base/InputParser.cpp
@@ -134,6 +134,7 @@ void InputParser::SetMessages(){
134134 this->messageCisExcitonEnergies = "\t\tExciton energies: ";
135135 this->messageCisAllTransitionDipoleMoments = "\t\tAll transition dipole moments: ";
136136 this->messageCisNumPrintCoefficients = "\t\tNumber of printed coefficients of CIS-eigenvector: ";
137+ this->messageCisMulliken = "\t\tMulliken population of excited states: ";
137138
138139 // memory
139140 this->messageMemoryConditions = "\tMemory conditions:\n";
@@ -309,6 +310,7 @@ void InputParser::SetMessages(){
309310 this->stringCISExcitonEnergies = "exciton_energies";
310311 this->stringCISAllTransitionDipoleMoments = "all_transition_dipole_moments";
311312 this->stringCISNumPrintCoefficients = "num_print_coefficients";
313+ this->stringCISMulliken = "mulliken";
312314
313315 // Memory
314316 this->stringMemory = "memory";
@@ -812,6 +814,15 @@ int InputParser::ParseConditionsCIS(vector<string>* inputTerms, int parseIndex)
812814 }
813815 parseIndex++;
814816 }
817+ // mulliken
818+ if((*inputTerms)[parseIndex].compare(this->stringCISMulliken) == 0){
819+ int groundStateIndex = 0;
820+ int elecStateIndex = atoi((*inputTerms)[parseIndex+1].c_str());
821+ if(groundStateIndex<elecStateIndex){
822+ Parameters::GetInstance()->AddElectronicStateIndexMullikenCIS(elecStateIndex);
823+ }
824+ parseIndex++;
825+ }
815826 parseIndex++;
816827 }
817828 return parseIndex;
@@ -1326,6 +1337,20 @@ void InputParser::ValidateCisConditions(const Molecule& molecule) const{
13261337 Parameters::GetInstance()->SetNumberPrintCoefficientsCIS(numberSlaterDeterminants);
13271338 }
13281339
1340+ // Validate electronic state for Mulliken population analysis
1341+ if(Parameters::GetInstance()->RequiresMullikenCIS()){
1342+ vector<int>* indecesMulliken = Parameters::GetInstance()->GetElectronicStateIndecesMullikenCIS();
1343+ int numExcitedStates = Parameters::GetInstance()->GetNumberExcitedStatesCIS();
1344+ vector<int>::iterator it=(*indecesMulliken).begin();
1345+ vector<int>::iterator end=(*indecesMulliken).end();
1346+ while(it<end){
1347+ if(numExcitedStates<*it){
1348+ it = (*indecesMulliken).erase(it);
1349+ end = (*indecesMulliken).end();
1350+ }
1351+ ++it;
1352+ }
1353+ }
13291354 }
13301355
13311356 void InputParser::ValidateMdConditions(const Molecule& molecule) const{
@@ -1585,6 +1610,15 @@ void InputParser::OutputCisConditions() const{
15851610 }
15861611 this->OutputLog("\n");
15871612
1613+ if(Parameters::GetInstance()->RequiresMullikenCIS()){
1614+ vector<int>* indeces = Parameters::GetInstance()->GetElectronicStateIndecesMullikenCIS();
1615+ for(int i=0; i<indeces->size(); i++){
1616+ this->OutputLog(boost::format("%s%d\n") % this->messageCisMulliken.c_str()
1617+ % (*indeces)[i]);
1618+ }
1619+ }
1620+ this->OutputLog("\n");
1621+
15881622 this->OutputLog("\n");
15891623 }
15901624
--- a/src/base/InputParser.h
+++ b/src/base/InputParser.h
@@ -80,6 +80,7 @@ private:
8080 std::string messageCisExcitonEnergies;
8181 std::string messageCisAllTransitionDipoleMoments;
8282 std::string messageCisNumPrintCoefficients;
83+ std::string messageCisMulliken;
8384 // Memory
8485 std::string messageMemoryConditions;
8586 std::string messageMemoryLimitHeap;
@@ -234,6 +235,7 @@ private:
234235 std::string stringCISExcitonEnergies;
235236 std::string stringCISAllTransitionDipoleMoments;
236237 std::string stringCISNumPrintCoefficients;
238+ std::string stringCISMulliken;
237239 // Memory
238240 std::string stringMemory;
239241 std::string stringMemoryEnd;
--- a/src/base/Parameters.cpp
+++ b/src/base/Parameters.cpp
@@ -61,6 +61,7 @@ Parameters::Parameters(){
6161 this->indecesMOPlot = NULL;
6262 this->elecIndecesHolePlot = NULL;
6363 this->elecIndecesParticlePlot = NULL;
64+ this->electronicStateIndecesMullikenCIS = NULL;
6465 }
6566
6667 Parameters::~Parameters(){
@@ -83,6 +84,11 @@ Parameters::~Parameters(){
8384 this->elecIndecesParticlePlot = NULL;
8485 //this->OutputLog("elecIndecesParticlePlot deleted\n");
8586 }
87+ if(this->electronicStateIndecesMullikenCIS != NULL){
88+ delete this->electronicStateIndecesMullikenCIS;
89+ this->electronicStateIndecesMullikenCIS= NULL;
90+ this->OutputLog("electronicStateIndecesMullikenCIS deleted\n");
91+ }
8692 }
8793
8894 Parameters* Parameters::GetInstance(){
@@ -211,6 +217,8 @@ void Parameters::SetMessages(){
211217 = "Error in base::Parameters::GetIndecesHolePlot: elecIndecesHolePlot is NULL.\n";
212218 this->errorMessageGetIndecesParticlePlotNull
213219 = "Error in base::Parameters::GetIndecesParticlePlot: elecIndecesParticlePlot is NULL.\n";
220+ this->errorMessageGetElectronicStateIndecesMullikenCISNull
221+ = "Error in base::Parameters::GetElectronicStateIndecesMullikenCIS: electronicStateIndecesMullikenCIS is NULL.\n";
214222 }
215223
216224 SimulationType Parameters::GetCurrentSimulation() const{
@@ -675,6 +683,27 @@ void Parameters::SetRequiresAllTransitionDipoleMomentsCIS(bool requiresAllTransi
675683 this->requiresAllTransitionDipoleMomentsCIS = requiresAllTransitionDipoleMomentsCIS;
676684 }
677685
686+vector<int>* Parameters::GetElectronicStateIndecesMullikenCIS() const{
687+ if(this->electronicStateIndecesMullikenCIS==NULL){
688+ stringstream ss;
689+ ss << this->errorMessageGetElectronicStateIndecesMullikenCISNull;
690+ throw MolDSException(ss.str());
691+ }
692+ return this->electronicStateIndecesMullikenCIS;
693+}
694+
695+void Parameters::AddElectronicStateIndexMullikenCIS(int electronicStateIndex){
696+ if(this->electronicStateIndecesMullikenCIS==NULL){
697+ this->electronicStateIndecesMullikenCIS = new vector<int>;
698+ }
699+ this->electronicStateIndecesMullikenCIS->push_back(electronicStateIndex);
700+}
701+
702+bool Parameters::RequiresMullikenCIS() const{
703+ return (this->electronicStateIndecesMullikenCIS!=NULL &&
704+ 0<this->electronicStateIndecesMullikenCIS->size());
705+}
706+
678707 // methods for Memory
679708 double Parameters::GetLimitHeapMemory() const{
680709 return this->limitHeapMemory;
--- a/src/base/Parameters.h
+++ b/src/base/Parameters.h
@@ -115,28 +115,31 @@ public:
115115 void SetRotatingEularAngles(double alpha, double beta, double gamma);
116116 EularAngle GetRotatingEularAngles() const;
117117 // CIS
118- int GetActiveOccCIS() const;
119- void SetActiveOccCIS(int activeOccCIS);
120- int GetActiveVirCIS() const;
121- void SetActiveVirCIS(int activeOccCIS);
122- int GetNumberExcitedStatesCIS() const;
123- void SetNumberExcitedStatesCIS(int nStates);
124- bool RequiresCIS() const;
125- void SetRequiresCIS(bool requiresCIS);
126- bool IsDavidsonCIS() const;
127- void SetIsDavidsonCIS(bool isDavidsonCIS);
128- int GetMaxIterationsCIS() const;
129- void SetMaxIterationsCIS(int maxIterationsCIS);
130- int GetMaxDimensionsCIS() const;
131- void SetMaxDimensionsCIS(int maxDimensionsCIS);
132- double GetNormToleranceCIS() const;
133- void SetNormToleranceCIS(double normToleranceCIS);
134- int GetNumberPrintCoefficientsCIS() const;
135- void SetNumberPrintCoefficientsCIS(int numberPrintCoefficientsCIS);
136- bool RequiresExcitonEnergiesCIS() const;
137- void SetRequiresExcitonEnergiesCIS(bool requiresExcitonEnergiesCIS);
138- bool RequiresAllTransitionDipoleMomentsCIS() const;
139- void SetRequiresAllTransitionDipoleMomentsCIS(bool requiresAllTransitionDipoleMomentsCIS);
118+ int GetActiveOccCIS() const;
119+ void SetActiveOccCIS(int activeOccCIS);
120+ int GetActiveVirCIS() const;
121+ void SetActiveVirCIS(int activeOccCIS);
122+ int GetNumberExcitedStatesCIS() const;
123+ void SetNumberExcitedStatesCIS(int nStates);
124+ bool RequiresCIS() const;
125+ void SetRequiresCIS(bool requiresCIS);
126+ bool IsDavidsonCIS() const;
127+ void SetIsDavidsonCIS(bool isDavidsonCIS);
128+ int GetMaxIterationsCIS() const;
129+ void SetMaxIterationsCIS(int maxIterationsCIS);
130+ int GetMaxDimensionsCIS() const;
131+ void SetMaxDimensionsCIS(int maxDimensionsCIS);
132+ double GetNormToleranceCIS() const;
133+ void SetNormToleranceCIS(double normToleranceCIS);
134+ int GetNumberPrintCoefficientsCIS() const;
135+ void SetNumberPrintCoefficientsCIS(int numberPrintCoefficientsCIS);
136+ bool RequiresExcitonEnergiesCIS() const;
137+ void SetRequiresExcitonEnergiesCIS(bool requiresExcitonEnergiesCIS);
138+ bool RequiresAllTransitionDipoleMomentsCIS() const;
139+ void SetRequiresAllTransitionDipoleMomentsCIS(bool requiresAllTransitionDipoleMomentsCIS);
140+ std::vector<int>* GetElectronicStateIndecesMullikenCIS() const;
141+ void AddElectronicStateIndexMullikenCIS(int electronicStateIndex);
142+ bool RequiresMullikenCIS() const;
140143 // Memory
141144 double GetLimitHeapMemory() const;
142145 void SetLimitHeapMemory(double limitHeap);
@@ -214,6 +217,7 @@ private:
214217 std::string errorMessageGetIndecesMOPlotNull;
215218 std::string errorMessageGetIndecesHolePlotNull;
216219 std::string errorMessageGetIndecesParticlePlotNull;
220+ std::string errorMessageGetElectronicStateIndecesMullikenCISNull;
217221 SimulationType currentSimulation;
218222 TheoryType currentTheory;
219223 // Physical constants
@@ -268,17 +272,18 @@ private:
268272 RotatingType rotatingType;
269273 EularAngle rotatingEularAngles;
270274 // CIS
271- int activeOccCIS;
272- int activeVirCIS;
273- int numberExcitedStatesCIS;
274- int maxIterationsCIS;
275- int maxDimensionsCIS;
276- double normToleranceCIS;
277- bool requiresCIS;
278- bool isDavidsonCIS;
279- int numberPrintCoefficientsCIS;
280- bool requiresExcitonEnergiesCIS;
281- bool requiresAllTransitionDipoleMomentsCIS;
275+ int activeOccCIS;
276+ int activeVirCIS;
277+ int numberExcitedStatesCIS;
278+ int maxIterationsCIS;
279+ int maxDimensionsCIS;
280+ double normToleranceCIS;
281+ bool requiresCIS;
282+ bool isDavidsonCIS;
283+ int numberPrintCoefficientsCIS;
284+ bool requiresExcitonEnergiesCIS;
285+ bool requiresAllTransitionDipoleMomentsCIS;
286+ std::vector<int>* electronicStateIndecesMullikenCIS;
282287 // Memory
283288 double limitHeapMemory;
284289 // MD
--- a/src/cndo/Cndo2.cpp
+++ b/src/cndo/Cndo2.cpp
@@ -68,8 +68,10 @@ Cndo2::Cndo2(){
6868 this->matrixCISdimension = 0;
6969 this->fockMatrix = NULL;
7070 this->energiesMO = NULL;
71- this->orbitalElectronPopulation = NULL;
72- this->atomicElectronPopulation = NULL;
71+ this->orbitalElectronPopulation = NULL;
72+ this->orbitalElectronPopulationCIS = NULL;
73+ this->atomicElectronPopulation = NULL;
74+ this->atomicElectronPopulationCIS = NULL;
7375 this->overlapAOs = NULL;
7476 this->twoElecTwoCore = NULL;
7577 this->cartesianMatrix = NULL;
--- a/src/cndo/Cndo2.h
+++ b/src/cndo/Cndo2.h
@@ -84,6 +84,8 @@ protected:
8484 std::string messageStartSCF;
8585 std::string messageDoneSCF;
8686 std::string messageOmpElapsedTimeSCF;
87+ std::string messageMullikenAtoms;
88+ std::string messageMullikenAtomsTitle;
8789 std::string messageUnitSec;
8890 std::vector<MolDS_base::AtomType> enableAtomTypes;
8991 MolDS_base::Molecule* molecule;
@@ -94,7 +96,9 @@ protected:
9496 double** fockMatrix;
9597 double* energiesMO;
9698 double** orbitalElectronPopulation; //P_{\mu\nu} of (2.50) in J. A. Pople book.
99+ double*** orbitalElectronPopulationCIS;
97100 double* atomicElectronPopulation; //P_{AB} of (3.21) in J. A. Pople book.
101+ double** atomicElectronPopulationCIS;
98102 double** overlapAOs; // overlap integral between AOs
99103 double****** twoElecTwoCore;
100104 double*** cartesianMatrix; // cartesian matrix represented by AOs
@@ -250,8 +254,6 @@ private:
250254 std::string messageDensityRMS;
251255 std::string messageEnergyMO;
252256 std::string messageEnergyMOTitle;
253- std::string messageMullikenAtoms;
254- std::string messageMullikenAtomsTitle;
255257 std::string messageElecEnergy;
256258 std::string messageNoteElecEnergy;
257259 std::string messageNoteElecEnergyVdW;
--- a/src/zindo/ZindoS.cpp
+++ b/src/zindo/ZindoS.cpp
@@ -87,6 +87,15 @@ ZindoS::~ZindoS(){
8787 this->matrixForceElecStatesNum,
8888 this->molecule->GetNumberAtoms(),
8989 CartesianType_end);
90+ if(Parameters::GetInstance()->RequiresMullikenCIS()){
91+ MallocerFreer::GetInstance()->Free<double>(&this->orbitalElectronPopulationCIS,
92+ Parameters::GetInstance()->GetElectronicStateIndecesMullikenCIS()->size(),
93+ this->molecule->GetTotalNumberAOs(),
94+ this->molecule->GetTotalNumberAOs());
95+ MallocerFreer::GetInstance()->Free<double>(&this->atomicElectronPopulationCIS,
96+ Parameters::GetInstance()->GetElectronicStateIndecesMullikenCIS()->size(),
97+ this->molecule->GetNumberAtoms());
98+ }
9099 //this->OutputLog("ZindoS deleted\n");
91100 }
92101
@@ -999,6 +1008,18 @@ void ZindoS::CalcCISProperties(){
9991008 this->energiesMO,
10001009 this->matrixCIS,
10011010 this->matrixCISdimension);
1011+
1012+ // orbital electron population
1013+ this->CalcOrbitalElectronPopulationCIS(&this->orbitalElectronPopulationCIS,
1014+ this->orbitalElectronPopulation,
1015+ *this->molecule,
1016+ this->fockMatrix,
1017+ this->matrixCIS);
1018+
1019+ // atomic electron population
1020+ this->CalcAtomicElectronPopulationCIS(&this->atomicElectronPopulationCIS,
1021+ this->orbitalElectronPopulationCIS,
1022+ *this->molecule);
10021023 }
10031024
10041025 void ZindoS::CalcElectronicDipoleMomentsExcitedState(double*** electronicTransitionDipoleMoments,
@@ -1271,6 +1292,96 @@ void ZindoS::CalcFreeExcitonEnergies(double** freeExcitonEnergiesCIS,
12711292 }
12721293 }
12731294
1295+void ZindoS::CalcOrbitalElectronPopulationCIS(double**** orbitalElectronPopulationCIS,
1296+ double const* const* orbitalElectronPopulation,
1297+ const MolDS_base::Molecule& molecule,
1298+ double const* const* fockMatrix,
1299+ double const* const* matrixCIS) const{
1300+ if(!Parameters::GetInstance()->RequiresMullikenCIS()){
1301+ return;
1302+ }
1303+ vector<int>* elecStates = Parameters::GetInstance()->GetElectronicStateIndecesMullikenCIS();
1304+ // malloc or initialize free exciton energies
1305+ if(*orbitalElectronPopulationCIS == NULL){
1306+ MallocerFreer::GetInstance()->Malloc<double>(orbitalElectronPopulationCIS,
1307+ elecStates->size(),
1308+ molecule.GetTotalNumberAOs(),
1309+ molecule.GetTotalNumberAOs());
1310+ }
1311+ else{
1312+ MallocerFreer::GetInstance()->Initialize<double>(*orbitalElectronPopulationCIS,
1313+ elecStates->size(),
1314+ molecule.GetTotalNumberAOs(),
1315+ molecule.GetTotalNumberAOs());
1316+ }
1317+ // clac orbital electron population
1318+ int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2;
1319+ int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS();
1320+ int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS();
1321+ for(int k=0; k<elecStates->size(); k++){
1322+ int excitedStateIndex = (*elecStates)[k]-1;
1323+ for(int mu=0; mu<molecule.GetTotalNumberAOs(); mu++){
1324+ for(int nu=0; nu<molecule.GetTotalNumberAOs(); nu++){
1325+ double value = orbitalElectronPopulation[mu][nu];
1326+ for(int moI=0; moI<numberActiveOcc; moI++){
1327+ for(int moA=numberOcc; moA<numberOcc+numberActiveVir; moA++){
1328+ int slaterDeterminantIndex = this->GetSlaterDeterminantIndex(moI,moA);
1329+ value += pow(matrixCIS[excitedStateIndex][slaterDeterminantIndex],2.0)
1330+ *(-fockMatrix[moI][mu]*fockMatrix[moI][nu]
1331+ +fockMatrix[moA][mu]*fockMatrix[moA][nu]);
1332+ double tmpVal1=0.0;
1333+ for(int moB=numberOcc; moB<numberOcc+numberActiveVir; moB++){
1334+ if(moB==moA) continue;
1335+ int tmpSDIndex = this->GetSlaterDeterminantIndex(moI,moB);
1336+ tmpVal1 += matrixCIS[excitedStateIndex][tmpSDIndex]*fockMatrix[moB][nu];
1337+ }
1338+ double tmpVal2=0.0;
1339+ for(int moJ=0; moJ<numberActiveOcc; moJ++){
1340+ if(moJ==moI) continue;
1341+ int tmpSDIndex = this->GetSlaterDeterminantIndex(moJ,moA);
1342+ tmpVal2 += matrixCIS[excitedStateIndex][tmpSDIndex]*fockMatrix[moJ][mu];
1343+ }
1344+ value += matrixCIS[excitedStateIndex][slaterDeterminantIndex]
1345+ *(fockMatrix[moA][mu]*tmpVal1 + fockMatrix[moI][nu]*tmpVal2);
1346+ }
1347+ }
1348+ (*orbitalElectronPopulationCIS)[k][mu][nu] = value;
1349+ }
1350+ }
1351+ }
1352+}
1353+
1354+void ZindoS::CalcAtomicElectronPopulationCIS(double*** atomicElectronPopulationCIS,
1355+ double const* const* const* orbitalElectronPopulationCIS,
1356+ const Molecule& molecule) const{
1357+ if(!Parameters::GetInstance()->RequiresMullikenCIS()){
1358+ return;
1359+ }
1360+ int totalNumberAtoms = molecule.GetNumberAtoms();
1361+ vector<int>* elecStates = Parameters::GetInstance()->GetElectronicStateIndecesMullikenCIS();
1362+ // malloc or initialize free exciton energies
1363+ if(*atomicElectronPopulationCIS == NULL){
1364+ MallocerFreer::GetInstance()->Malloc<double>(atomicElectronPopulationCIS,
1365+ elecStates->size(),
1366+ totalNumberAtoms);
1367+ }
1368+ else{
1369+ MallocerFreer::GetInstance()->Initialize<double>(*atomicElectronPopulationCIS,
1370+ elecStates->size(),
1371+ totalNumberAtoms);
1372+ }
1373+ // clac atomic electron population
1374+ for(int k=0; k<elecStates->size(); k++){
1375+ for(int a=0; a<totalNumberAtoms; a++){
1376+ int firstAOIndex = molecule.GetAtom(a)->GetFirstAOIndex();
1377+ int numberAOs = molecule.GetAtom(a)->GetValenceSize();
1378+ for(int i=firstAOIndex; i<firstAOIndex+numberAOs; i++){
1379+ (*atomicElectronPopulationCIS)[k][a] += orbitalElectronPopulationCIS[k][i][i];
1380+ }
1381+ }
1382+ }
1383+}
1384+
12741385 void ZindoS::OutputCISResults() const{
12751386 int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS();
12761387 int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS();
@@ -1303,6 +1414,9 @@ void ZindoS::OutputCISResults() const{
13031414 // output transition dipole moment
13041415 this->OutputCISTransitionDipole();
13051416
1417+ // output mulliken population
1418+ this->OutputCISMulliken();
1419+
13061420 // output exciton energies
13071421 if(Parameters::GetInstance()->RequiresExcitonEnergiesCIS()){
13081422 this->OutputLog(this->messageExcitonEnergiesCIS);
@@ -1427,8 +1541,29 @@ void ZindoS::OutputCISTransitionDipole() const{
14271541 }
14281542 }
14291543 this->OutputLog("\n");
1544+}
14301545
1546+void ZindoS::OutputCISMulliken() const{
1547+ if(!Parameters::GetInstance()->RequiresMullikenCIS()){
1548+ return;
1549+ }
1550+ int totalNumberAtoms = this->molecule->GetNumberAtoms();
1551+ this->OutputLog(this->messageMullikenAtomsTitle);
1552+ vector<int>* elecStates = Parameters::GetInstance()->GetElectronicStateIndecesMullikenCIS();
1553+ for(int k=0; k<elecStates->size(); k++){
1554+ for(int a=0; a<totalNumberAtoms; a++){
1555+ const Atom& atom = *this->molecule->GetAtom(a);
1556+ this->OutputLog(boost::format("%s\t%d\t%d\t%s\t%e\t%e\n") % this->messageMullikenAtoms
1557+ % (*elecStates)[k]
1558+ % a
1559+ % AtomTypeStr(atom.GetAtomType())
1560+ % atom.GetCoreCharge()
1561+ % (atom.GetCoreCharge()-this->atomicElectronPopulationCIS[k][a]));
1562+ }
1563+ this->OutputLog("\n");
1564+ }
14311565 }
1566+
14321567 void ZindoS::SortCISEigenVectorCoefficients(vector<CISEigenVectorCoefficient>* cisEigenVectorCoefficients,
14331568 double* cisEigenVector) const{
14341569 for(int l=0; l<this->matrixCISdimension; l++){
--- a/src/zindo/ZindoS.h
+++ b/src/zindo/ZindoS.h
@@ -138,11 +138,20 @@ private:
138138 void DoCISDavidson();
139139 void OutputCISDipole() const;
140140 void OutputCISTransitionDipole() const;
141+ void OutputCISMulliken() const;
141142 void CalcFreeExcitonEnergies(double** freeExcitonEnergiesCIS,
142143 const MolDS_base::Molecule& molecule,
143144 double const* energiesMO,
144145 double const* const* matrixCIS,
145146 int matrixCISdimension) const;
147+ void CalcOrbitalElectronPopulationCIS(double**** orbitalElectronPopulationCIS,
148+ double const* const* orbitalElectronPopulation,
149+ const MolDS_base::Molecule& molecule,
150+ double const* const* fockMatrix,
151+ double const* const* matrixCIS) const;
152+ void CalcAtomicElectronPopulationCIS(double*** atomicElectronPopulationCIS,
153+ double const* const* const* orbitalElectronPopulationCIS,
154+ const MolDS_base::Molecule& molecule) const;
146155 void CalcElectronicDipoleMomentsExcitedState(double*** electronicTransitionDipoleMoments,
147156 double const* const* fockMatrix,
148157 double const* const* matrixCIS,