void Maximize_method::run(Program_options & options, ostream & output) {
Wavefunction * wf=NULL;
Sample_point * sample=NULL;
sys->generateSample(sample);
wfdata->generateWavefunction(wf);
sample->attachObserver(wf);
int nconfig=100;
Array1 <Config_save_point> config_pos(nconfig);
Array1 <doublevar> epos(3);
Primary guidewf;
generate_sample(sample,wf,wfdata,&guidewf,nconfig,config_pos);
int nelectrons=sample->electronSize();
Properties_gather mygather;
string tablename=options.runid+".table";
ofstream tableout(tablename.c_str());
for(int e=0; e< nelectrons; e++) {
sample->getElectronPos(e,epos);
for(int d=0; d< 3; d++) {
tableout << "e" << e << "_"<< d << " ";
}
}
tableout << "elocal" << endl;
for(int i=0; i < nconfig; i++) {
maximize(sample,wf,config_pos(i));
for(int e=0; e< nelectrons; e++) {
sample->getElectronPos(e,epos);
for(int d=0; d< 3; d++) {
tableout << epos(d) << " ";
}
}
Properties_point pt;
mygather.gatherData(pt, pseudo, sys, wfdata, wf,
sample, &guidewf);
tableout << pt.energy(0) << endl;
config_pos(i).write(cout);
}
delete wf;
delete sample;
}
//----------------------------------------------------------------------
int Postprocess_method::gen_point(Wavefunction * wf, Sample_point * sample,
Config_save_point & configpos, doublevar weight, Properties_point & pt) {
Primary guide;
Properties_gather gather;
configpos.restorePos(sample);
pseudo->randomize();
if(evaluate_energy)
gather.gatherData(pt,pseudo,sys,wfdata,wf,sample,&guide);
pt.avgrets.Resize(1,average_var.GetDim(0));
//cout << mpi_info.node << " generating a point with " << average_var.GetDim(0) << " avgrets " << endl;
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,pt, pt.avgrets(0,i));
}
for(int i=0; i< densplt.GetDim(0); i++) densplt(i)->accumulate(sample,weight);
pt.weight(0)=weight;
}
doublevar Reptation_method::slither(int direction,
deque <Reptile_point> & reptile,
Properties_gather & mygather,
Reptile_point & pt,
doublevar & main_diffusion) {
Dynamics_info dinfo;
int nelectrons=sample->electronSize();
for(int e=0; e<nelectrons; e++) {
sampler->sample(e,sample, wf,
mywfdata, guidewf, dinfo, timestep);
}
//Update all the quantities we want
mygather.gatherData(pt.prop, pseudo, sys, mywfdata, wf, sample, guidewf);
pt.savePos(sample);
doublevar nen=pt.prop.energy(0);
doublevar olden=0.0;
deque<Reptile_point>::iterator last_point;
if(reptile.size() >0) {
if(direction==1 )
last_point=(reptile.end()-1);
else
last_point=reptile.begin();
olden=last_point->prop.energy(0);
}
//Cutting off the energy
doublevar fbet=max(eref-nen,eref-olden);
doublevar cutoff=1;
if(fbet > 1.5*energy_cutoff)
cutoff=0;
else if(fbet > energy_cutoff)
cutoff*=(1.-(fbet-energy_cutoff)/(.5*energy_cutoff));
pt.branching=-0.5*timestep*cutoff*(olden+nen);
//Acceptance..
doublevar lost_branching=0;
if(reptile.size()>0) {
if(direction==1 )
lost_branching=(reptile.begin()+1)->branching;
else
lost_branching=(reptile.end()-1)->branching;
}
doublevar accept=exp(pt.branching-lost_branching);
if(pt.prop.wf_val.amp(0,0) < -1e12 ) {
cout << "rejecting based on wf value" << endl;
accept=0;
}
pt.prop.avgrets.Resize(1,average_var.GetDim(0));
for(int i=0; i< average_var.GetDim(0); i++) {
average_var(i)->evaluate(mywfdata, wf, sys, sample, pt.prop.avgrets(0,i));
}
return accept;
}