/*!
*/
void Dmc_method::runWithVariables(Properties_manager & prop,
System * sys,
Wavefunction_data * wfdata,
Pseudopotential * pseudo,
ostream & output)
{
allocateIntermediateVariables(sys, wfdata);
if(!wfdata->supports(laplacian_update))
error("DMC doesn't support all-electron moves..please"
" change your wave function to use the new Jastrow");
cout.precision(15);
output.precision(10);
prop.setSize(wf->nfunc(), nblock, nstep, nconfig, sys,
wfdata);
restorecheckpoint(readconfig, sys, wfdata, pseudo);
prop.initializeLog(average_var);
//MB: new properties manager for forward walking (one per each length)
Array1 <Properties_manager> prop_fw;
prop_fw.Resize(fw_length.GetSize());
if(max_fw_length){
for(int s=0;s<fw_length.GetSize();s++){
string logfile, label_temp;
prop.getLog(logfile, label_temp);
char strbuff[40];
sprintf(strbuff, "%d", fw_length(s));
label_temp+="_fw";
label_temp+=strbuff;
prop_fw(s).setLog(logfile, label_temp);
prop_fw(s).setSize(wf->nfunc(), nblock, nstep, nconfig, sys,
wfdata);
prop_fw(s).initializeLog(average_var);
}
}
if(nhist==-1)
nhist=1;
doublevar teff=timestep;
for(int block=0; block < nblock; block++) {
int totkilled=0;
int totbranch=0;
int totpoints=0;
for(int step=0; step < nstep; ) {
int npsteps=min(feedback_interval, nstep-step);
Dynamics_info dinfo;
doublevar acsum=0;
doublevar deltar2=0;
Array1 <doublevar> epos(3);
doublevar avg_acceptance=0;
for(int walker=0; walker < nconfig; walker++) {
pts(walker).config_pos.restorePos(sample);
wf->updateLap(wfdata, sample);
//------Do several steps without branching
for(int p=0; p < npsteps; p++) {
pseudo->randomize();
for(int e=0; e< nelectrons; e++) {
int acc;
acc=dyngen->sample(e, sample, wf, wfdata, guidingwf,
dinfo, timestep);
if(dinfo.accepted)
deltar2+=dinfo.diffusion_rate/(nconfig*nelectrons*npsteps);
if(dinfo.accepted) {
pts(walker).age(e)=0;
}
else {
pts(walker).age(e)++;
}
avg_acceptance+=dinfo.acceptance/(nconfig*nelectrons*npsteps);
if(acc>0) acsum++;
}
totpoints++;
Properties_point pt;
if(tmoves or tmoves_sizeconsistent) { //------------------T-moves
doTmove(pt,pseudo,sys,wfdata,wf,sample,guidingwf);
} ///---------------------------------done with the T-moves
else {
mygather.gatherData(pt, pseudo, sys, wfdata, wf,
sample, guidingwf);
}
Dmc_history new_hist;
new_hist.main_en=pts(walker).prop.energy(0);
pts(walker).past_energies.push_front(new_hist);
deque<Dmc_history> & past(pts(walker).past_energies);
if(past.size() > nhist)
past.erase(past.begin()+nhist, past.end());
pts(walker).prop=pt;
if(!pure_dmc) {
pts(walker).weight*=getWeight(pts(walker),teff,etrial);
//Introduce potentially a small bias to avoid instability.
if(pts(walker).weight>max_poss_weight) pts(walker).weight=max_poss_weight;
}
else
pts(walker).weight=getWeightPURE_DMC(pts(walker),teff,etrial);
if(pts(walker).ignore_walker) {
pts(walker).ignore_walker=0;
pts(walker).weight=1;
pts(walker).prop.count=0;
}
pts(walker).prop.weight=pts(walker).weight;
//This is somewhat inaccurate..will need to change it later
//For the moment, the autocorrelation will be slightly
//underestimated
pts(walker).prop.parent=walker;
pts(walker).prop.nchildren=1;
pts(walker).prop.children(0)=walker;
pts(walker).prop.avgrets.Resize(1,average_var.GetDim(0));
for(int i=0; i< average_var.GetDim(0); i++) {
average_var(i)->randomize(wfdata,wf,sys,sample);
average_var(i)->evaluate(wfdata, wf, sys, pseudo, sample, pts(walker).prop.avgrets(0,i));
}
prop.insertPoint(step+p, walker, pts(walker).prop);
for(int i=0; i< densplt.GetDim(0); i++)
densplt(i)->accumulate(sample,pts(walker).prop.weight(0));
for(int i=0; i< nldensplt.GetDim(0); i++)
nldensplt(i)->accumulate(sample,pts(walker).prop.weight(0),
wfdata,wf);
//MB: making the history of prop.avgrets for forward walking
if(max_fw_length){
forwardWalking(walker, step+p,prop_fw);
}//if FW
}
pts(walker).config_pos.savePos(sample);
}
//---Finished moving all walkers
doublevar accept_ratio=acsum/(nconfig*nelectrons*npsteps);
teff=timestep*accept_ratio; //deltar2/rf_diffusion;
updateEtrial(feedback);
step+=npsteps;
int nkilled;
if(!pure_dmc)
nkilled=calcBranch();
else
nkilled=0;
totkilled+=nkilled;
totbranch+=nkilled;
}
///----Finished block
if(!low_io || block==nblock-1) {
savecheckpoint(storeconfig,sample);
for(int i=0; i< densplt.GetDim(0); i++)
densplt(i)->write();
for(int i=0; i< nldensplt.GetDim(0); i++)
nldensplt(i)->write(log_label);
}
if(!pure_dmc){
prop.endBlock();
}
else
prop.endBlockSHDMC();
if(max_fw_length){
for(int s=0;s<fw_length.GetSize();s++){
//prop_fw(s).endBlock();
prop_fw(s).endBlock_per_step();
}
}
totbranch=parallel_sum(totbranch);
totkilled=parallel_sum(totkilled);
totpoints=parallel_sum(totpoints);
Properties_final_average finavg;
prop.getFinal(finavg);
eref=finavg.avg(Properties_types::total_energy,0);
updateEtrial(feedback);
doublevar maxage=0;
doublevar avgage=0;
for(int w=0;w < nconfig; w++) {
for(int e=0; e< nelectrons; e++) {
if(maxage<pts(w).age(e)) maxage=pts(w).age(e);
avgage+=pts(w).age(e);
}
}
avgage/=(nconfig*nelectrons);
if(output) {
//cout << "Block " << block
// << " nconfig " << totconfig
// << " etrial " << etrial << endl;
if(global_options::rappture ) {
ofstream rapout("rappture.log");
rapout << "=RAPPTURE-PROGRESS=>" << int(100.0*doublevar(block+1)/doublevar(nblock))
<< " Diffusion Monte Carlo" << endl;
cout << "=RAPPTURE-PROGRESS=>" << int(100.0*doublevar(block+1)/doublevar(nblock))
<< " Diffusion Monte Carlo" << endl;
rapout.close();
}
output << "***" << endl;
output << "Block " << block
<< " etrial " << etrial << endl;
output << "maximum age " << maxage
<< " average age " << avgage << endl;
dyngen->showStats(output);
prop.printBlockSummary(output);
output << "Branched "
<< totbranch << " times. So a branch every "
<< doublevar(totpoints)/doublevar(totbranch)
<< " steps " << endl;
}
dyngen->resetStats();
}
if(output) {
output << "\n ----------Finished DMC------------\n\n";
prop.printSummary(output,average_var);
//MB: final printout for FW
if(max_fw_length){
for(int s=0;s<fw_length.GetSize();s++)
prop_fw(s).printSummary(output,average_var);
}
}
wfdata->clearObserver();
deallocateIntermediateVariables();
}
void Postprocess_method::run(Program_options & options, ostream & output) {
Sample_point * sample=NULL;
Wavefunction * wf=NULL;
sys->generateSample(sample);
wfdata->generateWavefunction(wf);
sample->attachObserver(wf);
Properties_gather gather;
Primary guide;
int nelec=sample->electronSize();
int ndim=3;
int npoints_tot=0;
FILE * f;
if(mpi_info.node==0) {
f=fopen(configfile.c_str(),"r");
if(ferror(f)) error("Could not open",configfile);
fseek(f,0,SEEK_END);
long int lSize=ftell(f);
rewind(f);
npoints_tot=lSize/(sizeof(doublevar)*(nelec*3+1+4));
output << "Estimated number of samples in this file: " << npoints_tot << endl;
output << "We are skipping the first " << nskip << " of these " << endl;
Config_save_point tmpconfig;
for(int i=0; i< nskip; i++) {
doublevar weight;
tmpconfig.readBinary(f,nelec,ndim,weight);
// doublevar weight;
// if(!fread(&weight,sizeof(doublevar),1,f)) error("Misformatting in binary file",configfile, " perhaps nskip is too large?");
}
}
#ifdef USE_MPI
if(mpi_info.nprocs<2) error("POSTPROCESS must be run with at least 2 processes if it is run in parallel.");
if(mpi_info.node==0) {
master(wf,sample,f,output);
}
else {
worker(wf,sample);
}
#else
Config_save_point tmpconfig;
Properties_point pt;
pt.setSize(1);
int npoints=0;
Postprocess_average postavg(average_var.GetDim(0));
doublevar weight;
while(tmpconfig.readBinary(f,nelec,ndim,weight)) {
tmpconfig.restorePos(sample);
gen_point(wf,sample,tmpconfig,weight,pt);
postavg.update_average(pt);
npoints++;
doublevar progress=doublevar(npoints)/doublevar(npoints_tot);
if(fabs(progress*10-int(progress*10)) < 0.5/npoints_tot) {
cout << "progress: " << progress*100 << "% done" << endl;
}
}
postavg.print(average_var,output);
#endif //USE_MPI
for(int i=0; i< densplt.GetDim(0); i++) densplt(i)->write();
if(mpi_info.node==0) fclose(f);
delete sample;
delete wf;
}
