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Adding global reduction for optimization. 

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@65 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
qmc 2004-09-28 23:07:55 +00:00
parent d2907b5df9
commit bddccbdc7a
1 changed files with 31 additions and 19 deletions
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50
src/Estimators/ScalarEstimatorManager.cpp
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@ -19,6 +19,7 @@
#include "QMCHamiltonians/QMCHamiltonianBase.h"
#include "Estimators/ScalarEstimatorManager.h"
#include "Estimators/LocalEnergyEstimator.h"
#include "Message/Communicate.h"
using namespace ohmmsqmc;
@ -88,12 +89,10 @@ void ScalarEstimatorManager::flush(){
@brief print the averages for all the estimators to a file
*/
void ScalarEstimatorManager::report(int iter){
if(iter%Stride == 0) {
(*OutStream) << setw(10) << iter;
for(int i=0; i<BlockAverages.size();i++)
(*OutStream) << setw(16) << BlockAverages[i];
(*OutStream) << endl;
}
(*OutStream) << setw(10) << iter;
for(int i=0; i<BlockAverages.size();i++)
(*OutStream) << setw(16) << BlockAverages[i];
(*OutStream) << endl;
}
/**
@ -101,22 +100,35 @@ void ScalarEstimatorManager::report(int iter){
@brief combines the functionality of flush and report
*/
void ScalarEstimatorManager::flushreport(int iter){
if(iter%Stride == 0) {
RealType wgtinv = 1.0/WeightSum;
for(int i=0; i<Estimators.size(); i++)
Estimators[i]->report(BlockAverages,wgtinv);
BlockAverages[WeightIndex] = WeightSum;
//global: collect BlockAverages
WeightSum = 0.0;
(*OutStream) << setw(10) << iter;
for(int i=0; i<BlockAverages.size();i++)
(*OutStream) << setw(16) << BlockAverages[i];
RealType wgtinv = 1.0/WeightSum;
for(int i=0; i<Estimators.size(); i++)
Estimators[i]->report(BlockAverages,wgtinv);
BlockAverages[WeightIndex] = WeightSum;
WeightSum = 0.0;
#ifdef HAVE_MPI
int nproc = OHMMS::Controller->ncontexts();
vector<double> temp(nproc,0.0);
double invproc = 1.0/static_cast<double>(nproc);
MPI_Allreduce(&(BlockAverages.Values[0]),&(temp[0]),BlockAverages.size(),MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD);
(*OutStream) << setw(10) << iter;
for(int i=0; i<BlockAverages.size();i++)
(*OutStream) << setw(16) << temp[i]*invproc;
(*OutStream) << endl;
}
}
#else
(*OutStream) << setw(10) << iter;
for(int i=0; i<BlockAverages.size();i++)
(*OutStream) << setw(16) << BlockAverages[i];
(*OutStream) << endl;
#endif
}
void
ScalarEstimatorManager::resetReportSettings(const string& aname) {