static int dash_mpd_onsegment(void* param, int /*track*/, const void* data, size_t bytes, int64_t /*pts*/, int64_t /*dts*/, int64_t /*duration*/, const char* name)
{
app_log(LOG_DEBUG, "dash_mpd_onsegment %s\n", name);
FILE* fp = fopen(name, "wb");
fwrite(data, 1, bytes, fp);
fclose(fp);
dash_playlist_t* dash = (dash_playlist_t*)param;
if(!strendswith(name, "-init.m4v") && !strendswith(name, "-init.m4a"))
dash->files.push_back(name);
while (dash->files.size() > 20)
{
app_log(LOG_DEBUG, "Delete %s\n", dash->files.front().c_str());
path_rmfile(dash->files.front().c_str());
dash->files.pop_front();
}
AutoThreadLocker locker(s_locker);
dash_mpd_playlist(dash->mpd, dash->playlist, sizeof(dash->playlist));
return 0;
}
void SimpleFixedNodeBranch::finalize(MCWalkerConfiguration& w)
{
ostringstream o;
if(WalkerController)
{
o << "====================================================";
o << "\n SimpleFixedNodeBranch::finalize after a DMC block" ;
o << "\n QMC counter = " << iParam[B_COUNTER];
o << "\n time step = " << vParam[B_TAU];
o << "\n effective time step = " << vParam[B_TAUEFF];
o << "\n trial energy = " << vParam[B_ETRIAL];
o << "\n reference energy = " << vParam[B_EREF];
o << "\n reference variance = " << vParam[B_SIGMA];
o << "\n target walkers = " << iParam[B_TARGETWALKERS];
o << "\n branch cutoff = " << vParam[B_BRANCHCUTOFF] << " " << vParam[B_BRANCHMAX];
o << "\n Max and mimum walkers per node= " << iParam[B_MAXWALKERS] << " " << iParam[B_MINWALKERS];
o << "\n Feedback = " << vParam[B_FEEDBACK];
o << "\n QMC Status (BranchMode) = " << BranchMode;
o << "\n====================================================";
}
else
{//running VMC
RealType e, sigma2;
//MyEstimator->getEnergyAndWeight(e,w,sigma2);
MyEstimator->getCurrentStatistics(w,e,sigma2);
vParam[B_ETRIAL]=vParam[B_EREF]=e;
vParam[B_SIGMA]=std::sqrt(sigma2);
//vParam[B_SIGMA]=std::sqrt(iParam[B_TARGETWALKERS]*sigma2);
//vParam[B_ETRIAL]=vParam[B_EREF]=e/w;
//vParam[B_SIGMA]=std::sqrt(sigma2);
//this is just to avoid diving by n-1 == 0
EnergyHist(vParam[B_EREF]);
//add Eref to the DMCEnergyHistory
//DMCEnergyHist(vParam[B_EREF]);
o << "====================================================";
o << "\n SimpleFixedNodeBranch::finalize after a VMC block" ;
o << "\n QMC counter = " << iParam[B_COUNTER];
o << "\n time step = " << vParam[B_TAU];
o << "\n reference energy = " << vParam[B_EREF];
o << "\n reference variance = " << vParam[B_SIGMA];
o << "\n====================================================";
}
app_log() << o.str() << endl;
write(RootName,true);
}
int main(int argc, char *argv[])
{
if(!REND_INIT())
return 1;
rend_set_log_callback(&log_handler);
app_log("Beginning tests...");
testing::InitGoogleTest(&argc, argv);
int ret = RUN_ALL_TESTS();
rend_shutdown();
return ret;
}
void DMCcuda::resetRun()
{
resetUpdateEngine();
SpeciesSet tspecies(W.getSpeciesSet());
int massind=tspecies.addAttribute("mass");
RealType mass = tspecies(massind,0);
RealType oneovermass = 1.0/mass;
RealType oneoversqrtmass = std::sqrt(oneovermass);
m_oneover2tau = 0.5/Tau;
m_sqrttau = std::sqrt(Tau/mass);
m_tauovermass = Tau/mass;
if (!myComm->rank())
gpu::cuda_memory_manager.report();
// Compute the size of data needed for each walker on the GPU card
PointerPool<Walker_t::cuda_Buffer_t > pool;
Psi.reserve (pool);
app_log() << "Each walker requires "
<< pool.getTotalSize() * sizeof(CudaRealType)
<< " bytes in GPU memory.\n";
app_log() << "Preparing to allocate " << W.WalkerList.size()
<< " walkers.\n";
// Now allocate memory on the GPU card for each walker
int cudaSize = pool.getTotalSize();
for (int iw=0; iw<W.WalkerList.size(); iw++) {
Walker_t &walker = *(W.WalkerList[iw]);
walker.resizeCuda(cudaSize);
//pool.allocate(walker.cuda_DataSet);
}
app_log() << "Successfully allocated walkers.\n";
W.copyWalkersToGPU();
W.updateLists_GPU();
vector<RealType> logPsi(W.WalkerList.size(), 0.0);
//Psi.evaluateLog(W, logPsi);
Psi.recompute(W, true);
Estimators->start(nBlocks, true);
}
QMCDriver* DMCFactory::create(MCWalkerConfiguration& w, TrialWaveFunction& psi
, QMCHamiltonian& h, HamiltonianPool& hpool,WaveFunctionPool& ppool)
{
#ifdef QMC_CUDA
if (GPU)
return new DMCcuda (w, psi, h,ppool);
#endif
app_log() << "Creating DMCMP for the qmc driver" << endl;
QMCDriver* qmc = new DMCOMP(w,psi,h,hpool,ppool);
qmc->setUpdateMode(PbyPUpdate);
qmc->put(myNode);
return qmc;
}
/** This should be moved to branch engine */
bool EstimatorManager::put(MCWalkerConfiguration& W, QMCHamiltonian& H, xmlNodePtr cur)
{
vector<string> extra;
cur = cur->children;
while(cur != NULL)
{
string cname((const char*)(cur->name));
if(cname == "estimator")
{
string est_name(MainEstimatorName);
string use_hdf5("yes");
OhmmsAttributeSet hAttrib;
hAttrib.add(est_name, "name");
hAttrib.add(use_hdf5, "hdf5");
hAttrib.put(cur);
if( (est_name == MainEstimatorName) || (est_name=="elocal") )
{
max4ascii=H.sizeOfObservables()+3;
add(new LocalEnergyEstimator(H,use_hdf5=="yes"),MainEstimatorName);
}
else
extra.push_back(est_name);
}
cur = cur->next;
}
if(Estimators.empty())
{
app_log() << " Adding a default LocalEnergyEstimator for the MainEstimator " << endl;
max4ascii=H.sizeOfObservables()+3;
add(new LocalEnergyEstimator(H,true),MainEstimatorName);
}
//Collectables is special and should not be added to Estimators
if(Collectables == 0 && H.sizeOfCollectables())
{
app_log() << " Using CollectablesEstimator for collectables, e.g. sk, gofr, density " << endl;
Collectables=new CollectablesEstimator(H);
}
return true;
}
void QMCAppBase::saveXml() {
if(!XmlDocStack.empty()) {
string newxml(myProject.CurrentMainRoot());
//string newxml(myProject.CurrentRoot());
//myProject.PreviousRoot(newxml);
//myProject.rewind();
newxml.append(".cont.xml");
app_log() << "\n========================================================="
<< "\n A new xml input file : " << newxml << endl;
XmlDocStack.top()->dump(newxml);
}
}
bool ParticleSetPool::putLattice(xmlNodePtr cur)
{
ReportEngine PRE("ParticleSetPool","putLattice");
OhmmsAttributeSet pAttrib;
pAttrib.add(TileMatrix,"tilematrix");
pAttrib.put(cur);
if(SimulationCell==0)
{
app_log() << " Create Global SuperCell " << endl;
SimulationCell = new ParticleSet::ParticleLayout_t;
}
else
{
app_log() << " Overwrite Global SuperCell " << endl;
}
LatticeParser a(*SimulationCell);
bool success=a.put(cur);
SimulationCell->print(app_log());
return success;
}
void CloneManager::makeClones(MCWalkerConfiguration& w,
TrialWaveFunction& psi, QMCHamiltonian& ham)
{
if(wClones.size())
{
app_log() << " Cannot make clones again. Use existing " << NumThreads << " clones" << endl;
return;
}
wClones.resize(NumThreads,0);
psiClones.resize(NumThreads,0);
hClones.resize(NumThreads,0);
wClones[0]=&w;
psiClones[0]=ψ
hClones[0]=&ham;
if(NumThreads==1) return;
app_log() << " CloneManager::makeClones makes " << NumThreads << " clones for W/Psi/H." <<endl;
#if defined(ENABLE_CLONE_PSI_AND_H)
app_log() << " Cloning methods for both Psi and H are used" << endl;
OhmmsInfo::Log->turnoff();
OhmmsInfo::Warn->turnoff();
char pname[16];
for(int ip=1; ip<NumThreads; ++ip)
{
wClones[ip]=new MCWalkerConfiguration(w);
psiClones[ip]=psi.makeClone(*wClones[ip]);
hClones[ip]=ham.makeClone(*wClones[ip],*psiClones[ip]);
}
OhmmsInfo::Log->reset();
OhmmsInfo::Warn->reset();
#else
app_log() << "Old parse method is used." << endl;
cloneEngine.clone(w,psi,ham,wClones,psiClones,hClones);
#endif
}
bool
FWSingle::put(xmlNodePtr q)
{
fname<<xmlrootName<<".storeConfig.h5";
c_file = H5Fopen(fname.str().c_str(),H5F_ACC_RDONLY,H5P_DEFAULT);
hsize_t numGrps = 0;
H5Gget_num_objs(c_file, &numGrps);
numSteps = static_cast<int> (numGrps)-3;
app_log()<<" Total number of steps in input file "<<numSteps<<endl;
if (weightFreq<1)
weightFreq=1;
int numberDataPoints = weightLength/weightFreq;
// pointsToCalculate.resize(numberDataPoints);
// for(int i=0;i<numberDataPoints;i++) pointsToCalculate[i]=i*weightFreq;
app_log()<<" "<<numberDataPoints<<" observables will be calculated each "<<weightFreq<<" steps"<<endl;
app_log()<<" Config Generations skipped for thermalization: "<<startStep<<endl;//<<" steps. At: ";
// for(int i=0;i<numberDataPoints;i++) app_log()<<pointsToCalculate[i]<<" ";
app_log()<<endl;
if (H5Fclose(c_file)>-1)
c_file=-1;
return true;
}
void AGPDeterminant::resize(int nup, int ndown)
{
BasisSize=GeminalBasis->getBasisSetSize();//BasisSize=GeminalBasis->size();
app_log() << " AGPDetermiant::resize checking size nup, ndown, basis "
<< nup << " " << ndown << " " << BasisSize << endl;
if(NumPtcls == 0) //use Numptcls to ensure resizing only once
{
Lambda.resize(BasisSize,BasisSize);
if(nup>ndown) LambdaUP.resize(nup-ndown,BasisSize);
Nup=nup;
Ndown=ndown;
NumPtcls=nup+ndown;
psiM.resize(nup,nup);
psiM_temp.resize(nup,nup);
psiU.resize(nup);
psiD.resize(ndown);
phiT.resize(NumPtcls,BasisSize);
phiTv.resize(BasisSize);
WorkSpace.resize(nup);
Pivot.resize(nup);
dY.resize(NumPtcls,BasisSize);
d2Y.resize(NumPtcls,BasisSize);
dpsiU.resize(Nup,Nup);
dpsiD.resize(Ndown,Nup);
d2psiU.resize(Nup,Nup);
d2psiD.resize(Ndown,Nup);
dpsiUv.resize(Nup);
d2psiUv.resize(Nup);
dpsiDv.resize(Nup);
d2psiDv.resize(Nup);
FirstAddressOfdVU=&(dpsiU(0,0)[0]);
LastAddressOfdVU=FirstAddressOfdVU+DIM*Nup*Nup;
FirstAddressOfdVD=&(dpsiD(0,0)[0]);
LastAddressOfdVD=FirstAddressOfdVD+DIM*Ndown*Nup;
FirstAddressOfdY=&(dY(0,0)[0]);
LastAddressOfdY=FirstAddressOfdY+DIM*NumPtcls*BasisSize;
myG.resize(NumPtcls);
myL.resize(NumPtcls);
myG_temp.resize(NumPtcls);
myL_temp.resize(NumPtcls);
FirstAddressOfG = &myG[0][0];
LastAddressOfG = FirstAddressOfG + DIM*NumPtcls;
}
}
bool ReptationMC::run() {
Estimators->reportHeader(AppendRun);
initReptile();
IndexType block = 0;
IndexType nAcceptTot = 0;
IndexType nRejectTot = 0;
PolymerEstimator pe(*Reptile);
pe.resetReportSettings(RootName);
//accumulate configuration: probably need to reorder
HDFWalkerOutput WO(RootName);
do {
IndexType step = 0;
NumTurns = 0;
Estimators->startBlock();
do {
moveReptile();
step++; CurrentStep++;
W.copyWalkerRefs(Reptile->front(),Reptile->back());
Estimators->accumulate(W);
pe.accumulate();
} while(step<nSteps);
Estimators->stopBlock(static_cast<RealType>(nAccept)/static_cast<RealType>(nAccept+nReject));
nAcceptTot += nAccept;
nRejectTot += nReject;
Estimators->report(CurrentStep);
pe.report(CurrentStep);
nAccept = 0; nReject = 0;
block++;
} while(block<nBlocks);
//Need MPI-IO
app_log() << "ratio = "
<< static_cast<double>(nAcceptTot)/static_cast<double>(nAcceptTot+nRejectTot)
<< endl;
Estimators->finalize();
return true;
}
void PWParameterSet::checkVersion(hid_t h)
{
if(is_manager())
{
hid_t dataset=H5Dopen(h,"version");
hid_t datatype=H5Dget_type(dataset);
H5T_class_t classtype = H5Tget_class(datatype);
H5Tclose(datatype);
H5Dclose(dataset);
if(classtype == H5T_INTEGER)
{
HDFAttribIO<TinyVector<int,2> > hdfver(version);
hdfver.read(h,"version");
}
else
if(classtype == H5T_FLOAT)
{
TinyVector<double,2> vt;
HDFAttribIO<TinyVector<double,2> > hdfver(vt);
hdfver.read(h,"version");
version[0]=int(vt[0]);
version[1]=int(vt[1]);
}
//else
//{
// APP_ABORT("PWParameterSet::checkVersion The type of version is not integer or double.");
//}
}
myComm->bcast(version);
app_log() << "\tWavefunction HDF version: " << version[0] << "." << version[1] << endl;
if(version[0] == 0)
{
if(version[1] == 11)
{
hasSpin=false;
paramTag="parameters_0";
basisTag="basis_1";
pwTag="planewaves";
pwMultTag="multipliers";
eigTag="eigenstates_3";
twistTag="twist_";
bandTag="band_";
}
else
if(version[1] == 10)
{
pwMultTag="planewaves";
pwTag="0";
}
}
}
/** Add walkers to the end of the ensemble of walkers.
* @param nwalkers number of walkers to add
*/
void
QMCDriver::addWalkers(int nwalkers) {
if(nwalkers>0) {
//add nwalkers walkers to the end of the ensemble
int nold = W.getActiveWalkers();
app_log() << " Adding " << nwalkers << " walkers to " << nold << " existing sets" << endl;
W.createWalkers(nwalkers);
if(nold)
{
int iw=nold;
for(MCWalkerConfiguration::iterator it=W.begin()+nold; it != W.end(); ++it,++iw)
(*it)->R=W[iw%nold]->R;//assign existing walker configurations when the number of walkers change
}
} else if(nwalkers<0) {
W.destroyWalkers(-nwalkers);
app_log() << " Removed " << -nwalkers << " walkers. Current number of walkers =" << W.getActiveWalkers() << endl;
} else {
app_log() << " Using the current " << W.getActiveWalkers() << " walkers." << endl;
}
//update the global number of walkers
//int nw=W.getActiveWalkers();
//myComm->allreduce(nw);
vector<int> nw(myComm->size(),0),nwoff(myComm->size()+1,0);
nw[myComm->rank()]=W.getActiveWalkers();
myComm->allreduce(nw);
for(int ip=0; ip<myComm->size(); ip++) nwoff[ip+1]=nwoff[ip]+nw[ip];
W.setGlobalNumWalkers(nwoff[myComm->size()]);
W.setWalkerOffsets(nwoff);
app_log() << " Total number of walkers: " << W.EnsembleProperty.NumSamples << endl;
app_log() << " Total weight: " << W.EnsembleProperty.Weight << endl;
}
ECPComponentBuilder::RadialPotentialType*
ECPComponentBuilder::createVrWithBasisGroup(xmlNodePtr cur, GridType* agrid)
{
//todo rcut should be reset if necessary
typedef GaussianTimesRN<RealType> InFuncType;
InFuncType a;
a.putBasisGroup(cur);
bool ignore=true;
const RealType eps=1e-4;
RealType rout=agrid->rmax()*2;
while(ignore&&rout>agrid->rmax())
{
ignore=(abs(a.f(rout))<eps);
rout-=0.01;
}
rout += 0.01;
app_log() << " cutoff for non-local pseudopotential = " << agrid->rmax() << endl;
app_log() << " calculated cutoff for " << eps << " = " << rout << endl;
int ng = agrid->size();
if(agrid->GridTag != LINEAR_1DGRID)// || rout > agrid->rmax())
{
RealType ri=0.0;
RealType rf=std::max(rout,agrid->rmax());
delete agrid;
agrid = new LinearGrid<RealType>;
agrid->set(ri,rf,ng);
app_log() << " Reset the grid for SemiLocal component to a LinearGrid. " << endl;
}
std::vector<RealType> v(ng);
for(int ig=0; ig<ng; ig++)
{
v[ig]=a.f((*agrid)[ig]);
}
v[ng-1]=0.0;
RadialPotentialType *app=new RadialPotentialType(agrid,v);
app->spline();
return app;
}
void
MPC::init_gvecs()
{
TinyVector<int,OHMMS_DIM> maxIndex;
PosType b[OHMMS_DIM];
for (int j=0; j < OHMMS_DIM; j++)
{
maxIndex[j] = 0;
b[j] = 2.0*M_PI*PtclRef->Lattice.b(j);
}
int numG1 = PtclRef->Density_G.size();
int numG2 = PtclRef->DensityReducedGvecs.size();
assert (PtclRef->Density_G.size() == PtclRef->DensityReducedGvecs.size());
// Loop through all the G-vectors, and find the largest
// indices in each direction with energy less than the cutoff
for (int iG=0; iG < PtclRef->DensityReducedGvecs.size(); iG++)
{
TinyVector<int,OHMMS_DIM> gint = PtclRef->DensityReducedGvecs[iG];
PosType G = (double)gint[0] * b[0];
for (int j=1; j<OHMMS_DIM; j++)
G += (double)gint[j]*b[j];
if (0.5*dot(G,G) < Ecut)
{
for (int j=0; j<OHMMS_DIM; j++)
maxIndex[j] = max(maxIndex[j], abs(gint[j]));
Gvecs.push_back(G);
Gints.push_back(gint);
Rho_G.push_back(PtclRef->Density_G[iG]);
}
}
SplineDim = 4 * maxIndex;
MaxDim = max(maxIndex[0], max(maxIndex[1], maxIndex[2]));
app_log() << " Using " << Gvecs.size()
<< " G-vectors for MPC interaction.\n";
app_log() << " Using real-space box of size [" << SplineDim[0]
<< "," << SplineDim[1] << "," << SplineDim[2]
<< "] for MPC spline.\n";
}
void FWSingleOMP::transferParentsOneGeneration( )
{
vector<vector<long> >::reverse_iterator stepIDIterator(IDs.rbegin());
vector<vector<long> >::reverse_iterator stepPIDIterator(PIDs.rbegin()), nextStepPIDIterator(realPIDs.rbegin());
stepIDIterator+=gensTransferred;
nextStepPIDIterator+=gensTransferred;
int i(0);
do
{
vector<long>::iterator hereID( (*stepIDIterator).begin() ) ;
vector<long>::iterator nextStepPID( (*nextStepPIDIterator).begin() );
vector<long>::iterator herePID( (*stepPIDIterator).begin() );
if (verbose>2) app_log()<<" calculating Parent IDs for gen:"<<gensTransferred<<" step:"<<i<<"/"<<PIDs.size()-gensTransferred<<endl;
if (verbose>2) {printIDs((*nextStepPIDIterator));printIDs((*stepIDIterator));printIDs((*stepPIDIterator));}
do
{
if ((*herePID)==(*hereID))
{
(*herePID)=(*nextStepPID);
herePID++;
}
else
{
hereID++; nextStepPID++;
if (hereID==(*stepIDIterator).end())
{
hereID=(*stepIDIterator).begin();
nextStepPID=(*nextStepPIDIterator).begin();
// if (verbose>2) app_log()<<"resetting to beginning of parents"<<endl;
}
}
}while(herePID<(*stepPIDIterator).end());
stepIDIterator++;nextStepPIDIterator++;stepPIDIterator++;i++;
}while(stepIDIterator<IDs.rend());
gensTransferred++; //number of gens backward to compare parents
if (verbose>2) app_log()<<" Finished generation block"<<endl;
}
uint8_t setLight(Light *light)
{
DictionaryIterator *iter = NULL;
AppMessageResult result = app_message_outbox_begin(&iter);
if (result != APP_MSG_OK) {
app_log(APP_LOG_LEVEL_WARNING, __FILE__, __LINE__, ",unable to send request, status %d", result);
return false;
}
DictionaryResult result2 = dict_write_data(iter, TAG_LIGHT, (uint8_t *)light, sizeof(Light));
if (result2 != DICT_OK) {
app_log(APP_LOG_LEVEL_WARNING, __FILE__, __LINE__, ",unable to send data, status %d", result2);
return false;
}
uint16_t r = REQUEST_SET;
result2 = dict_write_data(iter, TAG_REQUEST_TYPE, (uint8_t *)&r, sizeof(uint16_t));
if (result2 != DICT_OK) {
app_log(APP_LOG_LEVEL_WARNING, __FILE__, __LINE__, ",unable to send request, status %d", result2);
return false;
}
app_message_outbox_send();
return true;
}
bool
project_in_use (int p_num)
{
if (proj_time[p_num] != 0 || proj_start[p_num] ||
proj_running[p_num] ||
(proj_name[p_num] && *proj_name[p_num])) {
/* This project is being used */
app_log(APP_LOG_LEVEL_DEBUG, __FILE__, __LINE__,
"project %d is in use - proj_time=%d,proj_start=%d,proj_running=%d,proj_name=0x%x <%d>",
p_num,
(int)proj_time[p_num],
(int)proj_start[p_num],
(int)proj_running[p_num],
(uint)proj_name[p_num],
(int)*proj_name[p_num]
);
return (true);
}
app_log(APP_LOG_LEVEL_DEBUG, __FILE__, __LINE__,
"project %d is not use", p_num);
return (false);
}
void destroy_chrono_objects() {
app_log(APP_LOG_LEVEL_INFO, __FILE__, __LINE__, "destroy_chrono_objects");
if (chrono_digital_window != NULL) {
window_destroy(chrono_digital_window);
chrono_digital_window = NULL;
}
hand_cache_destroy(&chrono_minute_cache);
hand_cache_destroy(&chrono_second_cache);
hand_cache_destroy(&chrono_tenth_cache);
bwd_destroy(&chrono_dial_white);
}
/** return the ratio
* @param P current configuration
* @param iat particle whose position is moved
* @param dG differential Gradients
* @param dL differential Laplacians
*
* Data member *_temp contain the data assuming that the move is accepted
* and are used to evaluate differential Gradients and Laplacians.
*/
RNDiracDeterminantBaseAlternate::ValueType RNDiracDeterminantBaseAlternate::ratio(ParticleSet& P, int iat,
ParticleSet::ParticleGradient_t& dG,
ParticleSet::ParticleLaplacian_t& dL)
{
UpdateMode=ORB_PBYP_ALL;
Phi->evaluate(P, iat, psiV, dpsiV, d2psiV);
RatioTimer.start();
WorkingIndex = iat-FirstIndex;
//psiM_temp = psiM;
curRatio= DetRatioByRow(psiM_temp, psiV, WorkingIndex);
RatioTimer.stop();
if (abs(curRatio)<numeric_limits<RealType>::epsilon())
{
app_log()<<"stepped on node"<<endl;
UpdateMode=ORB_PBYP_RATIO; //singularity! do not update inverse
return 0.0;
}
RealType R = std::abs(curRatio);
RealType logR = std::log(R);
RealType bp = 1+std::exp(logepsilon-2.0*LogValue-2.0*logR);
alternateCurRatio = R*std::sqrt(bp/(1+std::exp(logepsilon-2.0*LogValue)));
bp = 1.0/bp;
UpdateTimer.start();
//update psiM_temp with the row substituted
InverseUpdateByRow(psiM_temp,psiV,workV1,workV2,WorkingIndex,curRatio);
//update dpsiM_temp and d2psiM_temp
std::copy(dpsiV.begin(),dpsiV.end(),dpsiM_temp[WorkingIndex]);
std::copy(d2psiV.begin(),d2psiV.end(),d2psiM_temp[WorkingIndex]);
UpdateTimer.stop();
RatioTimer.start();
for (int i=0,kat=FirstIndex; i<NumPtcls; i++,kat++)
{
//using inline dot functions
GradType rv=dot(psiM_temp[i],dpsiM_temp[i],NumOrbitals);
ValueType lap=dot(psiM_temp[i],d2psiM_temp[i],NumOrbitals);
ValueType rv2 = dot(rv,rv);
dG[kat] += rv - myG[kat];
myG_temp[kat]= rv;
dL[kat] += (lap - rv2) -myL[kat];
myL_temp[kat]= (lap - rv2) ;
}
RatioTimer.stop();
return curRatio;
}
void SimpleFixedNodeBranch::checkParameters(MCWalkerConfiguration& w)
{
if(!BranchMode[B_DMCSTAGE])
{
RealType e, sigma2;
MyEstimator->getCurrentStatistics(w,e,sigma2);
vParam[B_ETRIAL]=vParam[B_EREF]=e;
//vParam[B_SIGMA]=std::sqrt(iParam[B_TARGETWALKERS]*sigma2);
vParam[B_SIGMA]=std::sqrt(sigma2);
EnergyHist.clear();
VarianceHist.clear();
//DMCEnergyHist.clear();
EnergyHist(vParam[B_EREF]);
VarianceHist(vParam[B_SIGMA]);
//DMCEnergyHist(vParam[B_EREF]);
app_log() << "SimpleFixedNodeBranch::checkParameters " << endl;
app_log() << " Average Energy of a population = " << e << endl;
app_log() << " Energy Variance = " << vParam[B_SIGMA] << endl;
}
}
bool MPC::put(xmlNodePtr cur)
{
Ecut = -1.0;
OhmmsAttributeSet attribs;
attribs.add (Ecut, "cutoff");
attribs.put (cur);
if (Ecut < 0.0)
{
Ecut = 30.0;
app_log() << " MPC cutoff not found. Set using \"cutoff\" attribute.\n"
<< " Setting to default value of " << Ecut << endl;
}
return true;
}
///initialize polymers
void ReptationMC::initReptile() {
//overwrite the number of cuts for Bounce algorithm
if(UseBounce) NumCuts = 1;
app_log() << "Moving " << NumCuts << " for each reptation step" << endl;
//Reptile is NOT allocated. Create one.
if(Reptile == 0) {
MCWalkerConfiguration::iterator it(W.begin());
Walker_t* cur(*it);
cur->Weight=1.0;
W.R = cur->R;
//DistanceTable::update(W);
W.update();
RealType logpsi(Psi.evaluateLog(W));
RealType eloc_cur = H.evaluate(W);
cur->resetProperty(logpsi,Psi.getPhase(),eloc_cur);
H.saveProperty(cur->getPropertyBase());
cur->Drift = W.G;
Reptile = new PolymerChain(cur,PolymerLength,NumCuts);
Reptile->resizeArrays(1);
}
//If ClonePolyer==false, generate configuration using diffusion
//Not so useful
if(!ClonePolymer) {
Walker_t* cur((*Reptile)[0]);
RealType g = std::sqrt(Tau);
for(int i=0; i<NumCuts-1; i++ ) {
//create a 3N-Dimensional Gaussian with variance=1
makeGaussRandom(deltaR);
W.R = cur->R + g*deltaR + Tau*cur->Drift;
//update the distance table associated with W
//DistanceTable::update(W);
W.update();
//evaluate wave function
RealType logpsic(Psi.evaluateLog(W));
RealType e0=H.evaluate(W);
cur = (*Reptile)[i+1];
cur->resetProperty(logpsic,Psi.getPhase(),e0);
H.saveProperty(cur->getPropertyBase());
cur->R = W.R;
cur->Drift = W.G;
}
}
}
RNDiracDeterminantBase::ValueType
RNDiracDeterminantBase::ratioGrad(ParticleSet& P, int iat, GradType& grad_iat)
{
Phi->evaluate(P, iat, psiV, dpsiV, d2psiV);
RatioTimer.start();
WorkingIndex = iat-FirstIndex;
UpdateMode=ORB_PBYP_PARTIAL;
alternateCurRatio=simd::dot(psiM[WorkingIndex],psiV.data(),NumOrbitals);
if (abs(alternateCurRatio)< numeric_limits<RealType>::epsilon())
{
app_log()<<"stepped on node: ratioGrad"<<endl;
RatioTimer.stop();
return 0.0;
}
RealType R = std::abs(alternateCurRatio);
RealType logR = std::log(R);
RealType bp = 1+std::exp(logepsilon-2.0*alternateLogValue-2.0*logR) ;
curRatio=R*std::sqrt(bp/(1.0+std::exp(logepsilon-2.0*alternateLogValue)));
// bp=std::sqrt(1.0/bp);
bp = 1.0/bp;
GradType rv=simd::dot(psiM[WorkingIndex],dpsiV.data(),NumOrbitals);
grad_iat += (1.0/alternateCurRatio) *bp* rv;
RatioTimer.stop();
return curRatio;
////////////////////////////////////////
////THIS WILL BE REMOVED. ONLY FOR DEBUG DUE TO WAVEFUNCTIONTEST
//{
// int kat=FirstIndex;
// for(int j=0; j<NumOrbitals; j++) {
// dpsiM_temp(WorkingIndex,j)=dpsiV[j];
// d2psiM_temp(WorkingIndex,j)=d2psiV[j];
// }
// const ValueType* restrict yptr=psiM_temp.data();
// const ValueType* restrict d2yptr=d2psiM_temp.data();
// const GradType* restrict dyptr=dpsiM_temp.data();
// for(int i=0; i<NumPtcls; i++,kat++) {
// //This mimics gemm with loop optimization
// GradType rv;
// ValueType lap=0.0;
// for(int j=0; j<NumOrbitals; j++,yptr++) {
// rv += *yptr * *dyptr++;
// lap += *yptr * *d2yptr++;
// }
// lap -= dot(rv,rv);
// myG_temp[kat]=rv;
// myL_temp[kat]=lap;
// }
//}
////////////////////////////////////////
}
///** add a distance table to DistTables list
// * @param d_table pointer to a DistanceTableData to be added
// *
// * DistTables is a list of DistanceTables which are updated by MC moves.
// */
//void ParticleSet::addTable(DistanceTableData* d_table) {
// int oid=d_table->origin().tag();
// int i=0;
// int dsize=DistTables.size();
// while(i<dsize) {
// if(oid == DistTables[i]->origin().tag()) //table already exists
// return;
// ++i;
// }
// DistTables.push_back(d_table);
//}
int ParticleSet::addTable(const ParticleSet& psrc)
{
if (DistTables.empty())
{
DistTables.reserve(4);
DistTables.push_back(createDistanceTable(*this));
//add this-this pair
myDistTableMap.clear();
myDistTableMap[ObjectTag]=0;
app_log() << " ... ParticleSet::addTable Create Table #0 " << DistTables[0]->Name << endl;
DistTables[0]->ID=0;
if (psrc.tag() == ObjectTag)
return 0;
}
if (psrc.tag() == ObjectTag)
{
app_log() << " ... ParticleSet::addTable Reuse Table #" << 0 << " " << DistTables[0]->Name <<endl;
return 0;
}
int tsize=DistTables.size(),tid;
map<int,int>::iterator tit(myDistTableMap.find(psrc.tag()));
if (tit == myDistTableMap.end())
{
tid=DistTables.size();
DistTables.push_back(createDistanceTable(psrc,*this));
myDistTableMap[psrc.tag()]=tid;
DistTables[tid]->ID=tid;
app_log() << " ... ParticleSet::addTable Create Table #" << tid << " " << DistTables[tid]->Name <<endl;
}
else
{
tid = (*tit).second;
app_log() << " ... ParticleSet::addTable Reuse Table #" << tid << " " << DistTables[tid]->Name << endl;
}
app_log().flush();
return tid;
}
/** Advance the walkers nblocks*nsteps timesteps.
*
* For each block:
* <ul>
* <li> Advance walkers for nsteps
* For each timestep:
* <ul>
* <li> Move all the particles of a walker.
* <li> Calculate the properties for the new walker configuration.
* <li> Accept/reject the new configuration.
* <li> Accumulate the estimators.
* <li> Update the trial energy \f$ E_T \f$
* <li> Branch the population of walkers (birth/death algorithm).
* </ul>
* <li> Flush the estimators and print to file.
* <li> Update the estimate of the local energy.
* <li> (Optional) Print the ensemble of walker configurations.
* </ul>
* Default mode: Print the ensemble of walker configurations
* at the end of the run.
*/
bool DMCMoveAll::run() {
bool fixW = (Reconfiguration == "yes");
branchEngine->initWalkerController(Tau,fixW);
KillNodeCrossing = (KillWalker == "yes");
if(Mover ==0) {
if(NonLocalMove == "yes") {
app_log() << " Non-local update is used." << endl;
DMCNonLocalUpdate* nlocMover= new DMCNonLocalUpdate(W,Psi,H,Random);
nlocMover->put(qmcNode);
Mover=nlocMover;
NonLocalMoveIndex=Estimators->addColumn("NonLocalMove");
} else {
if(KillNodeCrossing) {
app_log() << " Walkers will be killed if a node crossing is detected." << endl;
Mover = new DMCUpdateAllWithKill(W,Psi,H,Random);
} else {
app_log() << " Walkers will be kept even if a node crossing is detected." << endl;
Mover = new DMCUpdateAllWithRejection(W,Psi,H,Random);
}
}
}
Estimators->reportHeader(AppendRun);
Mover->resetRun(branchEngine);
bool success=false;
if(fixW) {
if(BranchInterval<0) {
BranchInterval=nSteps;
nSteps=1;
}
app_log() << " DMC all-ptcl update with reconfigurations " << endl;
app_log() << " BranchInterval=" << BranchInterval << endl;
app_log() << " Steps =" << nSteps << endl;
app_log() << " Blocks =" << nBlocks << endl;
success = dmcWithReconfiguration();
} else {
app_log() << " DMC all-ptcl update with a fluctuating population" << endl;
success = dmcWithBranching();
}
return success;
}
bool eeI_JastrowBuilder::putkids (xmlNodePtr kids, J3type &J3)
{
SpeciesSet &iSet = sourcePtcl->getSpeciesSet();
SpeciesSet &eSet = targetPtcl.getSpeciesSet();
int numiSpecies = iSet.getTotalNum();
bool success=false;
while (kids != NULL) {
std::string kidsname = (char*)kids->name;
if (kidsname == "correlation") {
RealType ee_cusp=0.0;
RealType eI_cusp=0.0;
string iSpecies, eSpecies1("u"), eSpecies2("u");
OhmmsAttributeSet rAttrib;
rAttrib.add(iSpecies,"ispecies");
rAttrib.add(eSpecies1,"especies1");
rAttrib.add(eSpecies2,"especies2");
rAttrib.add(ee_cusp,"ecusp");
rAttrib.add(eI_cusp,"icusp");
rAttrib.put(kids);
typedef typename J3type::FuncType FT;
FT *functor = new FT(ee_cusp, eI_cusp);
functor->iSpecies = iSpecies;
functor->eSpecies1 = eSpecies1;
functor->eSpecies2 = eSpecies2;
int iNum = iSet.findSpecies (iSpecies);
int eNum1 = eSet.findSpecies (eSpecies1);
int eNum2 = eSet.findSpecies (eSpecies2);
functor->put (kids);
if (functor->cutoff_radius < 1.0e-6) {
app_log() << " eeI functor rcut is currently zero.\n"
<< " Setting to Wigner-Seitz radius = "
<< sourcePtcl->Lattice.WignerSeitzRadius << endl;
functor->cutoff_radius = sourcePtcl->Lattice.WignerSeitzRadius;
functor->reset();
}
strstream aname;
aname << iSpecies << "_" << eSpecies1 << "_" << eSpecies2;
J3.addFunc(aname.str(), iNum, eNum1, eNum2, functor);
}
kids = kids->next;
}
targetPsi.addOrbital(&J3,"eeI");
J3.setOptimizable(true);
return true;
}
bool DMCMoveAll::dmcWithReconfiguration() {
Mover->MaxAge=0;
IndexType block = 0;
IndexType nAcceptTot = 0;
IndexType nRejectTot = 0;
bool checkNonLocalMove=(NonLocalMoveIndex>0);
//Mover->resetRun(branchEngine);
do {
IndexType step = 0;
Mover->startBlock();
Estimators->startBlock();
do {
int interval=0;
Mover->NonLocalMoveAccepted=0;
do {
Mover->advanceWalkers(W.begin(), W.end());
++interval;
++step; ++CurrentStep;
} while(interval<BranchInterval);
if(checkNonLocalMove) {
Estimators->setColumn(NonLocalMoveIndex,
static_cast<RealType>(Mover->NonLocalMoveAccepted)/
static_cast<RealType>(W.getActiveWalkers()*BranchInterval));
}
Estimators->accumulate(W);
branchEngine->branch(CurrentStep,W);
} while(step<nSteps);
nAccept = Mover->nAccept;
nReject = Mover->nReject;
Estimators->stopBlock(static_cast<RealType>(nAccept)/static_cast<RealType>(nAccept+nReject));
nAcceptTot += nAccept;
nRejectTot += nReject;
nAccept = 0; nReject = 0;
block++;
recordBlock(block);
W.reset();
} while(block<nBlocks);
//Need MPI-IO
app_log() << "\t ratio = " << static_cast<double>(nAcceptTot)/static_cast<double>(nAcceptTot+nRejectTot) << endl;
return finalize(block);
}
/** process xml node for each element
* @param cur xmlnode <element name="string" alpha="double" rb="double"/>
*/
bool LocalCorePolPotential::CPP_Param::put(xmlNodePtr cur)
{
OhmmsAttributeSet att;
att.add(alpha,"alpha");
att.add(r_b,"rb");
att.put(cur);
//const xmlChar* a_ptr = xmlGetProp(cur,(const xmlChar *)"alpha");
//const xmlChar* b_ptr = xmlGetProp(cur,(const xmlChar *)"rb");
//if(a_ptr) alpha = atof((const char*)a_ptr);
//if(b_ptr) r_b = atof((const char*)b_ptr);
C = -0.5*alpha;
one_over_rr = 1.0/r_b/r_b;
app_log() << "\talpha = " << alpha << " rb = " << r_b <<endl;
return true;
}