bool singleRPAJastrowBuilder::put(xmlNodePtr cur, int addOrbital)
{
MyName="Jep";
string rpafunc="RPA";
OhmmsAttributeSet a;
a.add(MyName,"name");
a.add(rpafunc,"function");
a.put(cur);
ParameterSet params;
RealType Rs(-1.0);
RealType Kc(-1.0);
params.add(Rs,"rs","double");
params.add(Kc,"kc","double");
params.put(cur);
if(Rs<0) {
Rs=tlen;
}
if(Kc<0){
Kc = 1e-6 ;
};
if (rpafunc=="RPA"){
myHandler= new LRRPAHandlerTemp<EPRPABreakup<RealType>,LPQHIBasis>(targetPtcl,Kc);
app_log()<<" using e-p RPA"<<endl;
}
else if (rpafunc=="dRPA") {
myHandler= new LRRPAHandlerTemp<derivEPRPABreakup<RealType>,LPQHIBasis>(targetPtcl,Kc);
app_log()<<" using e-p derivRPA"<<endl;
}
myHandler->Breakup(targetPtcl,Rs);
// app_log() << " Maximum K shell " << myHandler->MaxKshell << endl;
// app_log() << " Number of k vectors " << myHandler->Fk.size() << endl;
//Add short range part
Rcut = myHandler->get_rc()-0.1;
GridType* myGrid = new GridType;
int npts=static_cast<int>(Rcut/0.01)+1;
myGrid->set(0,Rcut,npts);
//create the numerical functor
nfunc = new FuncType;
SRA = new ShortRangePartAdapter<RealType>(myHandler);
SRA->setRmax(Rcut);
nfunc->initialize(SRA, myGrid);
J1s = new JneType (*sourcePtcl,targetPtcl);
for(int ig=0; ig<ng; ig++) {
J1s->addFunc(ig,nfunc);
}
app_log()<<" Only Short range part of E-I RPA is implemented"<<endl;
if (addOrbital) targetPsi.addOrbital(J1s,MyName);
return true;
}
bool WalkerControlBase::put(xmlNodePtr cur)
{
ParameterSet params;
params.add(targetEnergyBound,"energyBound","double");
params.add(targetSigma,"sigmaBound","double");
params.add(MaxCopy,"maxCopy","int");
bool success=params.put(cur);
app_log() << " WalkerControlBase parameters " << endl;
//app_log() << " energyBound = " << targetEnergyBound << endl;
//app_log() << " sigmaBound = " << targetSigma << endl;
app_log() << " maxCopy = " << MaxCopy << endl;
return true;
}
void QMCDriverFactory::putCommunicator(xmlNodePtr cur)
{
//BROKEN: myComm is ALWAYS initialized by the constructor
if(myComm) return;
ParameterSet params;
int nparts=1;
params.add(nparts,"groups","int");
params.add(nparts,"twistAngles","int");
params.put(cur);
if(nparts>1)
{
app_log() << " Communiator groups = " << nparts << endl;
myComm = new Communicate(*OHMMS::Controller,nparts);
}
}
bool SHEGPotential::put(xmlNodePtr cur)
{
ParameterSet params;
params.add(Rs,"rs","double");
params.add(Zext,"Z","double");
params.add(Zgauss,"Zgauss","double");
params.add(Sgauss,"Sgauss","double");
params.put(cur);
if(Zext<Ntot)
{
XMLReport("Invalid background charge Z=" << Zext << " Overwriting by " << Ntot);
Zext=Ntot;
}
return true;
}
void QMCDriverFactory::putCommunicator(xmlNodePtr cur)
{
//this should be done only once
if(qmcComm) return;
ParameterSet params;
int nparts=1;
params.add(nparts,"groups","int");
params.add(nparts,"twistAngles","int");
params.put(cur);
if(nparts>1)
{
app_log() << " Communiator groups = " << nparts << endl;
qmcComm = new Communicate(*OHMMS::Controller,nparts);
}
}
bool RPAJastrow::put(xmlNodePtr cur){
ReportEngine PRE("RPAJastrow","put");
xmlNodePtr myNode=xmlCopyNode(cur,1);
//capture attribute jastrow/@name
MyName="RPA_Jee";
string useL="yes";
string useS="yes";
rpafunc="RPA";
OhmmsAttributeSet a;
a.add(MyName,"name");
a.add(useL,"longrange");
a.add(useS,"shortrange");
a.add(rpafunc,"function");
a.put(cur);
Rs=-1.0;
Kc=-1.0;
string ID_Rs="RPA_rs";
ParameterSet params;
params.add(Rs,"rs","double");
params.add(Kc,"kc","double");
params.put(cur);
buildOrbital(MyName, useL, useS, rpafunc, Rs, Kc);
// app_log() <<endl<<" LongRangeForm is "<<rpafunc<<endl;
//
// DropLongRange = (useL == "no");
// DropShortRange = (useS=="no");
//
// app_log() << " Rs can be optimized using ID=" << ID_Rs << endl;
// RealType tlen = std::pow(3.0/4.0/M_PI*targetPtcl.Lattice.Volume/ static_cast<RealType>(targetPtcl.getTotalNum()) ,1.0/3.0);
//
// if(Rs<0) {
// if(targetPtcl.Lattice.SuperCellEnum) {
// Rs=tlen;
// } else {
// cout<<" Error finding rs. Is this an open system?!"<<endl;
// Rs=100.0;
// }
// }
//
// //Add Rs to optimizable list
// myVars.insert(ID_Rs,Rs,true);
//
// int indx = targetPtcl.SK->KLists.ksq.size()-1;
// double Kc_max=std::pow(targetPtcl.SK->KLists.ksq[indx],0.5);
//
// if(Kc<0){
// Kc = 2.0* std::pow(2.25*M_PI,1.0/3.0)/tlen ;
// }
//
// if(Kc>Kc_max){
// Kc=Kc_max;
// app_log() << " Kc set too high. Resetting to the maximum value"<<endl;
// }
//
// app_log() << " RPAJastrowBuilder::addTwoBodyPart Rs = " << Rs << " Kc= " << Kc << endl;
//
// if (rpafunc=="Yukawa" || rpafunc=="breakup"){
// myHandler= new LRHandlerTemp<YukawaBreakup<RealType>,LPQHIBasis>(targetPtcl,Kc);
// } else if (rpafunc=="RPA"){
// myHandler= new LRRPAHandlerTemp<RPABreakup<RealType>,LPQHIBasis>(targetPtcl,Kc);
// } else if (rpafunc=="dYukawa"){
// myHandler= new LRHandlerTemp<DerivYukawaBreakup<RealType>,LPQHIBasis >(targetPtcl,Kc);
// } else if (rpafunc=="dRPA"){
// myHandler= new LRRPAHandlerTemp<DerivRPABreakup<RealType>,LPQHIBasis >(targetPtcl,Kc);
// }
//
//
// myHandler->Breakup(targetPtcl,Rs);
//
// app_log() << " Maximum K shell " << myHandler->MaxKshell << endl;
// app_log() << " Number of k vectors " << myHandler->Fk.size() << endl;
//
// if(!DropLongRange) makeLongRange();
// if(!DropShortRange) makeShortRange();
return true;
}
bool VMCUpdatePbyP::put(xmlNodePtr cur)
{
ParameterSet params;
params.add(nSubSteps,"subSteps","int"); params.add(nSubSteps,"substeps","int");
return params.put(cur);
}
int SimpleFixedNodeBranch::resetRun(xmlNodePtr cur)
{
//estimator is always reset
MyEstimator->reset();
MyEstimator->setCollectionMode(true);
bitset<B_MODE_MAX> bmode(BranchMode);
IParamType iparam_old(iParam);
VParamType vparam_old(vParam);
myNode=cur;
//store old target
int nw_target=iParam[B_TARGETWALKERS];
m_param.put(cur);
int target_min=-1;
ParameterSet p;
p.add(target_min,"minimumtargetwalkers","int"); //p.add(target_min,"minimumTargetWalkers","int");
p.add(target_min,"minimumsamples","int"); //p.add(target_min,"minimumSamples","int");
p.put(cur);
if (iParam[B_TARGETWALKERS] < target_min) {
iParam[B_TARGETWALKERS] = target_min;
}
bool same_wc=true;
if(BranchMode[B_DMC] && WalkerController)
{
string reconfig("no");
if(WalkerController->MyMethod) reconfig="yes";
string reconfig_prev(reconfig);
ParameterSet p;
p.add(reconfig,"reconfiguration","string");
p.put(cur);
same_wc=(reconfig==reconfig_prev);
}
//everything is the same, do nothing
if(same_wc && bmode==BranchMode
&& std::equal(iParam.begin(),iParam.end(),iparam_old.begin())
&& std::equal(vParam.begin(),vParam.end(),vparam_old.begin())
)
{
app_log() << " Continue with the same input as the previous block." << endl;
app_log().flush();
return 1;
}
app_log() << " SimpleFixedNodeBranch::resetRun detected changes in <parameter>'s " << endl;
app_log() << " BranchMode : " << bmode << " " << BranchMode << endl;
//vmc does not need to do anything with WalkerController
if(!BranchMode[B_DMC])
{
app_log() << " iParam (old): " <<iparam_old << endl;
app_log() << " iParam (new): " <<iParam << endl;
app_log() << " vParam (old): " <<vparam_old << endl;
app_log() << " vParam (new): " <<vParam << endl;
app_log().flush();
return 1;
}
if(WalkerController==0)
{
APP_ABORT("SimpleFixedNodeBranch::resetRun cannot initialize WalkerController");
}
if(!same_wc)
{
app_log() << "Destroy WalkerController. Existing method " << WalkerController->MyMethod << endl;;
delete WalkerController;
WalkerController = createWalkerController(iParam[B_TARGETWALKERS], MyEstimator->getCommunicator(), myNode);
app_log().flush();
BranchMode[B_POPCONTROL]= (WalkerController->MyMethod == 0);
if(BranchMode[B_POPCONTROL])
{
vParam[B_ETRIAL]=vParam[B_EREF];
vParam[B_FEEDBACK]=1.0;
}
}
//always add a warmup step using default 10 steps
R2Accepted.clear();
R2Proposed.clear();
//R2Accepted(1.0e-12);
//R2Proposed(1.0e-12);
BranchMode[B_DMCSTAGE]=0;
ToDoSteps=iParam[B_WARMUPSTEPS]=(iParam[B_WARMUPSTEPS])?iParam[B_WARMUPSTEPS]:10;
BranchMode.set(B_USETAUEFF,sParam[USETAUOPT]=="no");
if(BranchMode[B_POPCONTROL])
logN = std::log(static_cast<RealType>(iParam[B_TARGETWALKERS]));
else
{
//vParam[B_ETRIAL]=0.0;
vParam[B_ETRIAL]=vParam[B_EREF];
vParam[B_FEEDBACK]=0.0;
logN=0.0;
}
WalkerController->put(myNode);
WalkerController->setEnergyAndVariance(vParam[B_EREF],vParam[B_SIGMA]);
WalkerController->reset();
if(BackupWalkerController)
BackupWalkerController->reset();
iParam[B_MAXWALKERS]=WalkerController->Nmax;
iParam[B_MINWALKERS]=WalkerController->Nmin;
app_log() << " iParam (old): " <<iparam_old << endl;
app_log() << " iParam (new): " <<iParam << endl;
app_log() << " vParam (old): " <<vparam_old << endl;
app_log() << " vParam (new): " <<vParam << endl;
app_log().flush();
// return static_cast<int>(iParam[B_TARGETWALKERS]*1.01/static_cast<double>(nw_target));
return static_cast<int>(round(static_cast<double>(iParam[B_TARGETWALKERS]/static_cast<double>(nw_target))));
}
bool
VMCSingleOMP::put(xmlNodePtr q)
{
//grep minimumTargetWalker
int target_min=-1;
ParameterSet p;
p.add(target_min,"minimumtargetwalkers","int"); //p.add(target_min,"minimumTargetWalkers","int");
p.add(target_min,"minimumsamples","int"); //p.add(target_min,"minimumSamples","int");
p.put(q);
app_log() << "\n<vmc function=\"put\">"
<< "\n qmc_counter=" << qmc_common.qmc_counter << " my_counter=" << MyCounter<< endl;
if(qmc_common.qmc_counter && MyCounter)
{
nSteps=prevSteps;
nStepsBetweenSamples=prevStepsBetweenSamples;
}
else
{
int nw=W.getActiveWalkers();
//compute samples and overwrite steps for the given samples
int Nthreads = omp_get_max_threads();
int Nprocs=myComm->size();
//target samples set by samples or samplesperthread/dmcwalkersperthread
nTargetPopulation=std::max(nTargetPopulation,nSamplesPerThread*Nprocs*Nthreads);
nTargetSamples=static_cast<int>(std::ceil(nTargetPopulation));
if(nTargetSamples)
{
int nwtot=nw*Nprocs; //total number of walkers used by this qmcsection
nTargetSamples=std::max(nwtot,nTargetSamples);
if(target_min>0)
{
nTargetSamples=std::max(nTargetSamples,target_min);
nTargetPopulation=std::max(nTargetPopulation,static_cast<double>(target_min));
}
nTargetSamples=((nTargetSamples+nwtot-1)/nwtot)*nwtot; // nTargetSamples are always multiples of total number of walkers
nSamplesPerThread=nTargetSamples/Nprocs/Nthreads;
int ns_target=nTargetSamples*nStepsBetweenSamples; //total samples to generate
int ns_per_step=Nprocs*nw; //total samples per step
nSteps=std::max(nSteps,(ns_target/ns_per_step+nBlocks-1)/nBlocks);
Period4WalkerDump=nStepsBetweenSamples=(ns_per_step*nSteps*nBlocks)/nTargetSamples;
}
else
{
Period4WalkerDump = nStepsBetweenSamples=(nBlocks+1)*nSteps; //some positive number, not used
nSamplesPerThread=0;
}
}
prevSteps=nSteps;
prevStepsBetweenSamples=nStepsBetweenSamples;
app_log() << " time step = " << Tau << endl;
app_log() << " blocks = " << nBlocks << endl;
app_log() << " steps = " << nSteps << endl;
app_log() << " substeps = " << nSubSteps << endl;
app_log() << " current = " << CurrentStep << endl;
app_log() << " target samples = " << nTargetPopulation << endl;
app_log() << " walkers/mpi = " << W.getActiveWalkers() << endl << endl;
app_log() << " stepsbetweensamples = " << nStepsBetweenSamples << endl;
m_param.get(app_log());
if(DumpConfig)
{
app_log() << " DumpConfig==true Configurations are dumped to config.h5 with a period of " << Period4CheckPoint << " blocks" << endl;
}
else
{
app_log() << " DumpConfig==false Nothing (configurations, state) will be saved." << endl;
}
if (Period4WalkerDump>0)
app_log() << " Walker Samples are dumped every " << Period4WalkerDump << " steps." << endl;
app_log() << "</vmc>" << endl;
app_log().flush();
return true;
}