OSDN > Developer > ktns > Chambre > MolDS > Commit

MolDS
Fork

Dépôt original, Pas de origine de fork

Commit

Révision	5f9f47b94b70df2657296ed27bfad76a9a32ac14 (tree)
l'heure	2011-07-02 14:41:51
Auteur	Mikiya Fujii <mikiya.fujii@gmai...>
Commiter	Mikiya Fujii

Parameters::isDavidsonCIS and etc. are added.

--- a/src/base/InputParser.h

+++ b/src/base/InputParser.h

		@@ -29,6 +29,8 @@ private:
29	29	InputParser(InputParser&);
30	30	void operator = (InputParser&);
31	31	~InputParser();
	32	+ string messageYES;
	33	+ string messageNO;
32	34	string messageStartParseInput;
33	35	string messageDoneParseInput;
34	36	string messageTotalNumberAOs;

		@@ -47,6 +49,7 @@ private:
47	49	string messageCisNumberActiveOcc;
48	50	string messageCisNumberActiveVir;
49	51	string messageCisNumberExcitedStates;
	52	+ string messageCisDavidson;
50	53	string stringSpace;
51	54	string stringCommentOut;
52	55	string stringTheory;

		@@ -89,6 +92,7 @@ private:
89	92	string stringCISActiveOcc;
90	93	string stringCISActiveVir;
91	94	string stringCISNStates;
	95	+ string stringCISDavidson;
92	96	void CalcMolecularBasics(Molecule* molecule);
93	97	void CalcCisCondition(Molecule* molecule);
94	98	void OutputMolecularBasics(Molecule* molecule);

		@@ -101,6 +105,8 @@ private:
101	105	InputParser* InputParser::inputParser = NULL;
102	106
103	107	InputParser::InputParser(){
	108	+ this->messageYES = "YES";
	109	+ this->messageNO = "NO";
104	110	this->messageStartParseInput = "******** START: Parse input ********\n";
105	111	this->messageDoneParseInput = "******** DONE: Parse input *********\n\n\n";
106	112	this->messageTotalNumberAOs = "\tTotal number of valence AOs: ";

		@@ -119,6 +125,7 @@ InputParser::InputParser(){
119	125	this->messageCisNumberActiveOcc = "\t\tNumber of active Occ.: ";
120	126	this->messageCisNumberActiveVir = "\t\tNumber of active Vir.: ";
121	127	this->messageCisNumberExcitedStates = "\t\tNumber of excited states: ";
	128	+ this->messageCisDavidson = "\t\tCIS-Davidson: ";
122	129	this->stringSpace = " ";
123	130	this->stringCommentOut = "//";
124	131	this->stringTheoryCNDO2 = "cndo/2";

		@@ -161,6 +168,7 @@ InputParser::InputParser(){
161	168	this->stringCISActiveOcc = "activeocc";
162	169	this->stringCISActiveVir = "activevir";
163	170	this->stringCISNStates = "nstates";
	171	+ this->stringCISDavidson = "davidson";
164	172	}
165	173
166	174	InputParser::~InputParser(){

		@@ -408,6 +416,16 @@ void InputParser::Parse(Molecule* molecule){
408	416	Parameters::GetInstance()->SetNumberExcitedStatesCIS(nStates);
409	417	j++;
410	418	}
	419	+ // Davidson is used or not
	420	+ if(inputTerms[j].compare(this->stringCISDavidson) == 0){
	421	+ if(inputTerms[j+1].compare(this->messageYES) == 0){
	422	+ Parameters::GetInstance()->SetIsDavidsonCIS(true);
	423	+ }
	424	+ else{
	425	+ Parameters::GetInstance()->SetIsDavidsonCIS(false);
	426	+ }
	427	+ j++;
	428	+ }
411	429	j++;
412	430	}
413	431	i = j;

		@@ -541,6 +559,14 @@ void InputParser::OutputCisConditions(){
541	559	printf("%s%d\n",this->messageCisNumberActiveOcc.c_str(),Parameters::GetInstance()->GetActiveOccCIS());
542	560	printf("%s%d\n",this->messageCisNumberActiveVir.c_str(),Parameters::GetInstance()->GetActiveVirCIS());
543	561	printf("%s%d\n",this->messageCisNumberExcitedStates.c_str(),Parameters::GetInstance()->GetNumberExcitedStatesCIS());
	562	+ printf("%s",this->messageCisDavidson.c_str());
	563	+ if(Parameters::GetInstance()->GetIsDavidsonCIS()){
	564	+ printf("%s\n",this->messageYES.c_str());
	565	+ }
	566	+ else{
	567	+ printf("%s\n",this->messageNO.c_str());
	568	+ }
	569	+
544	570	cout << "\n";
545	571	}
546	572

--- a/src/base/Parameters.h

+++ b/src/base/Parameters.h

		@@ -57,6 +57,8 @@ public:
57	57	void SetActiveVirCIS(int activeOccCIS);
58	58	int GetNumberExcitedStatesCIS();
59	59	void SetNumberExcitedStatesCIS(int nStates);
	60	+ bool GetIsDavidsonCIS();
	61	+ void SetIsDavidsonCIS(bool isDavidsonCIS);
60	62	private:
61	63	static Parameters* parameters;
62	64	Parameters();

		@@ -89,6 +91,7 @@ private:
89	91	int activeOccCIS;
90	92	int activeVirCIS;
91	93	int numberExcitedStatesCIS;
	94	+ bool isDavidsonCIS;
92	95	};
93	96	Parameters* Parameters::parameters = NULL;
94	97

		@@ -151,6 +154,7 @@ void Parameters::SetDefaultValues(){
151	154	this->activeOccCIS = 10;
152	155	this->activeVirCIS = 10;
153	156	this->numberExcitedStatesCIS = 5;
	157	+ this->isDavidsonCIS = true;
154	158	}
155	159
156	160	double Parameters::GetThresholdSCF(){

		@@ -342,6 +346,13 @@ void Parameters::SetNumberExcitedStatesCIS(int nStates){
342	346	this->numberExcitedStatesCIS = nStates;
343	347	}
344	348
	349	+bool Parameters::GetIsDavidsonCIS(){
	350	+ return this->isDavidsonCIS;
	351	+}
	352	+
	353	+void Parameters::SetIsDavidsonCIS(bool isDavidsonCIS){
	354	+ this->isDavidsonCIS = isDavidsonCIS;
	355	+}
345	356
346	357	}
347	358	#endif

--- a/src/input.in

+++ b/src/input.in