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MolDS
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Révision	5f568d7ec6abe2134da22ea8f133666c21f68d18 (tree)
l'heure	2011-02-07 14:03:08
Auteur	Mikiya Fujii <mikiya.fujii@gmai...>
Commiter	Mikiya Fujii

OpneMP in Cndo2::CalcGammaAB is a little bit modified.

--- a/src/MolDS.cpp

+++ b/src/MolDS.cpp

		@@ -7,6 +7,7 @@
7	7	#include<time.h>
8	8	#include<list>
9	9	#include<vector>
	10	+#include<omp.h>
10	11	#include"base/Utilities.h"
11	12	#include"base/MolDSException.h"
12	13	#include"base/Enums.h"

--- a/src/cndo/Cndo2.h

+++ b/src/cndo/Cndo2.h

		@@ -965,7 +965,7 @@ void Cndo2::CalcGammaAB(double** gammaAB, Molecule* molecule){
965	965
966	966	int totalAtomNumber = molecule->GetAtomVect()->size();
967	967	int A=0;
968		- #pragma omp parallel for private(A) schedule(auto)
	968	+ #pragma omp parallel for schedule(auto)
969	969	for(A=0; A<totalAtomNumber; A++){
970	970	Atom* atomA = (*(molecule->GetAtomVect()))[A];
971	971	int na = atomA->GetValenceShellType() + 1;

		@@ -1028,7 +1028,7 @@ void Cndo2::CalcGammaAB(double** gammaAB, Molecule* molecule){
1028	1028	}
1029	1029	}
1030	1030
1031		- #pragma omp parallel for private(A) schedule(auto)
	1031	+ #pragma omp parallel for schedule(auto)
1032	1032	for(A=0; A<totalAtomNumber; A++){
1033	1033	for(int B=0; B<A; B++){
1034	1034	gammaAB[A][B] = gammaAB[B][A];

--- a/src/input.in

+++ b/src/input.in