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Revisão	5ab348e37fe7d3fe999f73aab022043086231e61 (tree)
Hora	2013-02-15 19:09:35
Autor	Mikiya Fujii <mikiya.fujii@gmai...>
Commiter	Mikiya Fujii

Memory leak about ZindoS::atomicUnpairedPopulationCIS is fixed. #30786

--- a/src/zindo/ZindoS.cpp

+++ b/src/zindo/ZindoS.cpp

		@@ -89,13 +89,19 @@ ZindoS::~ZindoS(){
89	89	this->molecule->GetNumberAtoms(),
90	90	CartesianType_end);
91	91	if(Parameters::GetInstance()->RequiresMullikenCIS()){
	92	+ vector<int>* elecStates = Parameters::GetInstance()->GetElectronicStateIndecesMullikenCIS();
92	93	MallocerFreer::GetInstance()->Free<double>(&this->orbitalElectronPopulationCIS,
93		- Parameters::GetInstance()->GetElectronicStateIndecesMullikenCIS()->size(),
	94	+ elecStates->size(),
94	95	this->molecule->GetTotalNumberAOs(),
95	96	this->molecule->GetTotalNumberAOs());
96	97	MallocerFreer::GetInstance()->Free<double>(&this->atomicElectronPopulationCIS,
97		- Parameters::GetInstance()->GetElectronicStateIndecesMullikenCIS()->size(),
	98	+ elecStates->size(),
98	99	this->molecule->GetNumberAtoms());
	100	+ if(Parameters::GetInstance()->RequiresUnpairedPopCIS()){
	101	+ MallocerFreer::GetInstance()->Free<double>(&this->atomicUnpairedPopulationCIS,
	102	+ elecStates->size(),
	103	+ this->molecule->GetNumberAtoms());
	104	+ }
99	105	}
100	106	//this->OutputLog("ZindoS deleted\n");
101	107	}

--- a/test/c2h6_pm3_directCIS_singlet.dat

+++ b/test/c2h6_pm3_directCIS_singlet.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:12 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2013/2/15(Fri.) 19:9:14 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -123,13 +123,13 @@ geometry_end \|
123	123	Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02
124	124	Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02
125	125
126		- Elapsed time(omp) for the SCF = 0.056755[s].
	126	+ Elapsed time(omp) for the SCF = 0.043375[s].
127	127	******** DONE: PM3-SCF ********
128	128
129	129
130	130	******** START: PM3-CIS ********
131	131	----------- START: Calculation of the CIS matrix -----------
132		- Elapsed time(omp) for the calc. of the CIS matrix = 0.062558[s].
	132	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.051392[s].
133	133	----------- DONE: Calculation of the CIS matrix -----------
134	134
135	135	====== START: Direct-CIS =====

		@@ -382,19 +382,19 @@ geometry_end \|
382	382	Unpaired electron population: 20 7 H 2.323780e-01
383	383
384	384
385		- Elapsed time(omp) for the CIS = 0.091962[s].
	385	+ Elapsed time(omp) for the CIS = 0.072443[s].
386	386	******** DONE: PM3-CIS ********
387	387
388	388
389	389	Summary for memory usage:
390		- Max Heap: 0.299200[MB].
391		- Current Heap(Leaked): 0.000144[MB].
	390	+ Max Heap: 0.266276[MB].
	391	+ Current Heap(Leaked): 0.000000[MB].
392	392
393	393
394	394	>>>>> The MolDS finished normally! <<<<<
395	395	>>>>> CPU time: 0.13[s]. <<<<<
396	396	>>>>> Elapsed time: 0[s]. <<<<<
397		- >>>>> Elapsed time(OMP): 0.152995[s]. <<<<<
	397	+ >>>>> Elapsed time(OMP): 0.123206[s]. <<<<<
398	398	>>>>> See you. <<<<<
399	399
400	400