///clenup non-static data members
CloneManager::~CloneManager()
{
// delete_iter(CSMovers.begin(),CSMovers.end());
delete_iter(Movers.begin(),Movers.end());
delete_iter(branchClones.begin(),branchClones.end());
delete_iter(estimatorClones.begin(),estimatorClones.end());
}
///clenup non-static data members
CloneManager::~CloneManager()
{
delete_iter(Rng.begin(),Rng.end());
delete_iter(Movers.begin(),Movers.end());
delete_iter(branchClones.begin(),branchClones.end());
delete_iter(estimatorClones.begin(),estimatorClones.end());
}
EstimatorManager::~EstimatorManager()
{
delete_iter(Estimators.begin(), Estimators.end());
delete_iter(RemoteData.begin(), RemoteData.end());
delete_iter(h5desc.begin(), h5desc.end());
if(Collectables)
delete Collectables;
}
ParticleSet::~ParticleSet()
{
DEBUG_MEMORY("ParticleSet::~ParticleSet");
delete_iter(DistTables.begin(), DistTables.end());
if (SK)
delete SK;
delete_iter(Sphere.begin(), Sphere.end());
}
/** Clean up the vector */
QMCCostFunctionOMP::~QMCCostFunctionOMP()
{
delete_iter(H_KE_Node.begin(),H_KE_Node.end());
delete_iter(RngSaved.begin(),RngSaved.end());
delete_iter(RecordsOnNode.begin(),RecordsOnNode.end());
delete_iter(DerivRecords.begin(),DerivRecords.end());
delete_iter(HDerivRecords.begin(),HDerivRecords.end());
}
///destructor
LocalECPotential::~LocalECPotential() {
delete_iter(PPset.begin(),PPset.end());
//map<int,RadialPotentialType*>::iterator pit(PPset.begin()), pit_end(PPset.end());
//while(pit != pit_end) {
// delete (*pit).second; ++pit;
//}
}
void ParticleSet::clearDistanceTables()
{
//Physically remove the tables
delete_iter(DistTables.begin(),DistTables.end());
DistTables.clear();
//for(int i=0; i< DistTables.size(); i++) DistanceTable::removeTable(DistTables[i]->getName());
//DistTables.erase(DistTables.begin(),DistTables.end());
}
///destructor
NonLocalECPotential::~NonLocalECPotential()
{
delete_iter(PPset.begin(),PPset.end());
//map<int,NonLocalECPComponent*>::iterator pit(PPset.begin()), pit_end(PPset.end());
//while(pit != pit_end) {
// delete (*pit).second; ++pit;
//}
}
void CompositeEstimatorBase::close()
{
if(GroupID>-1)
{
//for(int p=0; p<hList.size(); p++) H5Gclose(hList[p]);
delete_iter(oList.begin(),oList.end());
oList.clear();
//hList.clear();
H5Gclose(GroupID);//close all the group
GroupID=-1;
}
}
EstimatorManager::~EstimatorManager()
{
delete_iter(Estimators.begin(), Estimators.end());
delete_iter(RemoteData.begin(), RemoteData.end());
delete_iter(h5desc.begin(), h5desc.end());
}
void EstimatorManager::start(int blocks, bool record)
{
for(int i=0; i<Estimators.size(); i++)
Estimators[i]->setNumberOfBlocks(blocks);
reset();
RecordCount=0;
energyAccumulator.clear();
varAccumulator.clear();
BlockAverages.setValues(0.0);
AverageCache.resize(BlockAverages.size());
SquaredAverageCache.resize(BlockAverages.size());
PropertyCache.resize(BlockProperties.size());
//count the buffer size for message
BufferSize=2*AverageCache.size()+PropertyCache.size();
#if defined(QMC_ASYNC_COLLECT)
int sources=myComm->size();
#else
int sources=2;
#endif
//allocate buffer for data collection
if(RemoteData.empty())
for(int i=0; i<sources; ++i) RemoteData.push_back(new BufferType(BufferSize));
else
for(int i=0; i<RemoteData.size(); ++i) RemoteData[i]->resize(BufferSize);
#if defined(DEBUG_ESTIMATOR_ARCHIVE)
if(record && DebugArchive ==0)
{
char fname[128];
sprintf(fname,"%s.p%03d.scalar.dat",myComm->getName().c_str(), myComm->rank());
DebugArchive = new ofstream(fname);
addHeader(*DebugArchive);
}
#endif
//set Options[RECORD] to enable/disable output
Options.set(RECORD,record&&Options[MANAGE]);
if(Options[RECORD])
{
if(Archive) delete Archive;
string fname(myComm->getName());
fname.append(".scalar.dat");
Archive = new ofstream(fname.c_str());
addHeader(*Archive);
if(h5desc.size())
{
delete_iter(h5desc.begin(),h5desc.end());
h5desc.clear();
}
fname=myComm->getName()+".stat.h5";
h_file= H5Fcreate(fname.c_str(),H5F_ACC_TRUNC,H5P_DEFAULT,H5P_DEFAULT);
for(int i=0; i<Estimators.size(); i++)
Estimators[i]->registerObservables(h5desc,h_file);
#if defined(QMC_ASYNC_COLLECT)
if(Options[COLLECT])
{//issue a irecv
pendingRequests=0;
for(int i=1,is=0; i<myComm->size(); i++,is++)
{
myRequest[is]=myComm->irecv(i,i,*RemoteData[i]);//request only has size-1
pendingRequests++;
}
}
#endif
}
}
CompositeEstimatorBase::~CompositeEstimatorBase()
{
close();
delete_iter(dList.begin(), dList.end());
}
CompositeEstimatorSet::~CompositeEstimatorSet()
{
delete_iter(Estimators.begin(), Estimators.end());
//close the file
if(GroupID>=-1) H5Fclose(GroupID);
}
RPAJastrow::~RPAJastrow()
{
delete_iter(Psi.begin(), Psi.end());
delete myHandler;
}
CSUpdateBase::~CSUpdateBase()
{
delete_iter(G1.begin(),G1.end());
delete_iter(L1.begin(),L1.end());
}
EstimatorManager::~EstimatorManager()
{
delete_iter(Estimators.begin(), Estimators.end());
if(CompEstimators) delete CompEstimators;
delete_iter(RemoteData.begin(), RemoteData.end());
}
void QMCCostFunctionOMP::getConfigurations(const string& aroot)
{
//makeClones(W,Psi,H);
if (H_KE_Node.empty())
{
app_log() << " QMCCostFunctionOMP is created with " << NumThreads << endl;
//make H_KE_Node
H_KE_Node.resize(NumThreads,0);
RecordsOnNode.resize(NumThreads,0);
DerivRecords.resize(NumThreads,0);
HDerivRecords.resize(NumThreads,0);
}
app_log() << " Loading configuration from MCWalkerConfiguration::SampleStack " << endl;
app_log() << " number of walkers before load " << W.getActiveWalkers() << endl;
app_log()<<" Using Nonlocal PP in Opt: "<<includeNonlocalH<<endl;
OhmmsInfo::Log->turnoff();
OhmmsInfo::Warn->turnoff();
//#pragma omp parallel for
for (int ip=0; ip<NumThreads; ++ip)
{
if (H_KE_Node[ip]==0)
{
H_KE_Node[ip]= new QMCHamiltonian;
H_KE_Node[ip]->addOperator(hClones[ip]->getHamiltonian("Kinetic"),"Kinetic");
if (includeNonlocalH.c_str()!="no")
{
QMCHamiltonianBase* a=hClones[ip]->getHamiltonian(includeNonlocalH.c_str());
if(a)
{
app_log()<<" Found non-local Hamiltonian element named "<<includeNonlocalH<<endl;
H_KE_Node[ip]->addOperator(a,includeNonlocalH.c_str());
}
else
app_log()<<" Did not find non-local Hamiltonian element named "<<includeNonlocalH<<endl;
}
}
}
app_log() << " number of walkers before load: ";
nVMCWalkers.resize(NumThreads);
for (int ip=0; ip<NumThreads; ++ip)
{
nVMCWalkers[ip]=wClones[ip]->getActiveWalkers();
app_log() << wClones[ip]->getActiveWalkers() << " " ;
}
app_log() << endl;
#pragma omp parallel for
for (int ip=0; ip<NumThreads; ++ip)
{
wClones[ip]->loadEnsemble();
}
//load walkers from SampleStack
OhmmsInfo::Log->reset();
OhmmsInfo::Warn->reset();
app_log() << " number of walkers after load: ";
wPerNode[0]=0;
for (int ip=0; ip<NumThreads; ++ip)
{
wPerNode[ip+1]=wPerNode[ip]+wClones[ip]->getActiveWalkers();
app_log() << wClones[ip]->getActiveWalkers() << " " ;
}
app_log() << endl;
app_log().flush();
if (dLogPsi.size() != wPerNode[NumThreads])
{
delete_iter(dLogPsi.begin(),dLogPsi.end());
delete_iter(d2LogPsi.begin(),d2LogPsi.end());
int nptcl=W.getTotalNum();
int nwtot=wPerNode[NumThreads];
dLogPsi.resize(nwtot);
d2LogPsi.resize(nwtot);
for (int i=0; i<nwtot; ++i)
dLogPsi[i]=new ParticleGradient_t(nptcl);
for (int i=0; i<nwtot; ++i)
d2LogPsi[i]=new ParticleLaplacian_t(nptcl);
}
//JNKIM TO JEREMY
//for(int ip=1; ip<NumThreads;++ip)
//{
// opt_variables_type dummy;
// psiClone->checkInVariables(dummy);
// PsiClone[ip]->checkOutVariables(OptVariablesForPsi);
//}
}
WMConstraints::~WMConstraints() {
delete_iter(FuncList.begin(), FuncList.end());
}
/** Destructor
*
*@warning Have not decided whether Z is cleaned up by TrialWaveFunction
* or not. It will depend on I/O implementation.
*/
TrialWaveFunction::~TrialWaveFunction()
{
delete_iter(Z.begin(),Z.end());
//delete_iter(SPOSet.begin(),SPOSet.end());
//delete_iter(myTimers.begin(),myTimers.end());
}
MultiChain::~MultiChain()
{
delete_iter(Beads.begin(),Beads.end());
}
ScaledPadeConstraints::~ScaledPadeConstraints() {
delete_iter(FuncList.begin(), FuncList.end());
}
ProductOrbital::~ProductOrbital()
{
delete_iter(Psi.begin(), Psi.end());
delete Constraints;
}