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molds: Commit

mullikens input for many and sequential excited states. #36466

--- trunk/doc/README.txt (revision 1818)

+++ trunk/doc/README.txt (revision 1819)

		@@ -572,8 +572,14 @@
572	572	Note that "mulliken 0" is ignored because 0th excited state is the ground state.
573	573	The default setting of this "mulliken" option is nothing.
574	574
	575	+ "mullikens" is a set of indeces of the mulliken population analysis in the excites states.
	576	+ To calculate mulliken population for many and sequencial excited states,
	577	+ this "mullikens" is prepared as
	578	+ "mullikens first_elec_index last_elec_index".
	579	+ The default value of the "mullikens" is also not set
	580	+
575	581	"unpaired_electron_population" is an option of unpaired electron population(UEP) analysis of the excited state.
576		- When "unpaired electron population yes" and "mulliken x" are included in CIS-directive,
	582	+ When "unpaired electron population yes" and "mulliken x" (amd/or "mullikens x y") are included in CIS-directive,
577	583	the UEP of xth excited state is calculated.
578	584	By multiple indication of these mulliken option, the UEP on multiple excited states are possible.
579	585	Note that the UEP on ground state is ignored.

		@@ -602,6 +608,7 @@
602	608	norm_tol 0.000001
603	609	mulliken 1
604	610	mulliken 2
	611	+ mullikens 1 3
605	612	unpaired_electron_population yes
606	613	sum_charges 0 4
607	614	sum_charges 3 7

--- trunk/src/base/InputParser.cpp (revision 1818)

+++ trunk/src/base/InputParser.cpp (revision 1819)

		@@ -393,6 +393,7 @@
393	393	this->stringCISAllTransitionDipoleMoments = "all_transition_dipole_moments";
394	394	this->stringCISNumPrintCoefficients = "num_print_coefficients";
395	395	this->stringCISMulliken = "mulliken";
	396	+ this->stringCISMullikens = "mullikens";
396	397	this->stringCISUnpairedPop = "unpaired_electron_population";
397	398	this->stringCISSumCharges = "sum_charges";
398	399	this->stringCISScaLapack = "scalapack";

		@@ -1059,6 +1060,17 @@
1059	1060	}
1060	1061	parseIndex++;
1061	1062	}
	1063	+ // mullikens indeces
	1064	+ if((*inputTerms)[parseIndex].compare(this->stringCISMullikens) == 0){
	1065	+ int groundStateIndex = 0;
	1066	+ int firstElecIndex = atoi((*inputTerms)[parseIndex+1].c_str());
	1067	+ int lastElecIndex = atoi((*inputTerms)[parseIndex+2].c_str());
	1068	+ if(firstElecIndex == groundStateIndex){
	1069	+ firstElecIndex = 1;
	1070	+ }
	1071	+ Parameters::GetInstance()->AddElectronicStateIndecesMullikenCIS(firstElecIndex, lastElecIndex);
	1072	+ parseIndex += 2;
	1073	+ }
1062	1074	// unpaired electron population
1063	1075	if((*inputTerms)[parseIndex].compare(this->stringCISUnpairedPop) == 0){
1064	1076	if((*inputTerms)[parseIndex+1].compare(this->stringYES) == 0){

--- trunk/src/base/Parameters.h (revision 1818)

+++ trunk/src/base/Parameters.h (revision 1819)

		@@ -153,7 +153,8 @@
153	153	inline bool RequiresAllTransitionDipoleMomentsCIS() const {return this->requiresAllTransitionDipoleMomentsCIS;}
154	154	inline void SetRequiresAllTransitionDipoleMomentsCIS(bool requires){this->requiresAllTransitionDipoleMomentsCIS = requires;}
155	155	std::vector<int>* GetElectronicStateIndecesMullikenCIS() const;
156		- void AddElectronicStateIndexMullikenCIS(int electronicStateIndex);
	156	+ void AddElectronicStateIndexMullikenCIS(int elecIndex);
	157	+ void AddElectronicStateIndecesMullikenCIS(int firstElecIndex, int lastElecIndex);
157	158	bool RequiresMullikenCIS() const;
158	159	inline bool RequiresUnpairedPopCIS() const {return this->requiresUnpairedPopCIS;}
159	160	bool RequiresSumChargesCIS() const;

--- trunk/src/base/InputParser.h (revision 1818)

+++ trunk/src/base/InputParser.h (revision 1819)

		@@ -299,6 +299,7 @@
299	299	std::string stringCISAllTransitionDipoleMoments;
300	300	std::string stringCISNumPrintCoefficients;
301	301	std::string stringCISMulliken;
	302	+ std::string stringCISMullikens;
302	303	std::string stringCISUnpairedPop;
303	304	std::string stringCISSumCharges;
304	305	std::string stringCISScaLapack;

--- trunk/src/base/Parameters.cpp (revision 1818)

+++ trunk/src/base/Parameters.cpp (revision 1819)

		@@ -435,13 +435,22 @@
435	435	return this->electronicStateIndecesMullikenCIS;
436	436	}
437	437
438		-void Parameters::AddElectronicStateIndexMullikenCIS(int electronicStateIndex){
	438	+void Parameters::AddElectronicStateIndexMullikenCIS(int elecIndex){
439	439	if(this->electronicStateIndecesMullikenCIS==NULL){
440	440	this->electronicStateIndecesMullikenCIS = new vector<int>;
441	441	}
442		- this->electronicStateIndecesMullikenCIS->push_back(electronicStateIndex);
	442	+ this->electronicStateIndecesMullikenCIS->push_back(elecIndex);
443	443	}
444	444
	445	+void Parameters::AddElectronicStateIndecesMullikenCIS(int firstElecIndex, int lastElecIndex){
	446	+ if(this->electronicStateIndecesMullikenCIS==NULL){
	447	+ this->electronicStateIndecesMullikenCIS = new vector<int>;
	448	+ }
	449	+ for(int elecIndex=firstElecIndex; elecIndex<=lastElecIndex; elecIndex++){
	450	+ this->electronicStateIndecesMullikenCIS->push_back(elecIndex);
	451	+ }
	452	+}
	453	+
445	454	bool Parameters::RequiresMullikenCIS() const{
446	455	return (this->electronicStateIndecesMullikenCIS!=NULL &&
447	456	0<this->electronicStateIndecesMullikenCIS->size());