void Dmc_method::doTmove(Properties_point & pt,Pseudopotential * pseudo, System * sys,
Wavefunction_data * wfdata, Wavefunction * wf, Sample_point * sample,
Guiding_function * guideingwf) {
vector <Tmove> tmov;
pt.setSize(nwf);
wf->getVal(wfdata,0,pt.wf_val);
sys->calcKinetic(wfdata,sample,wf,pt.kinetic);
pt.potential=sys->calcLoc(sample);
pt.weight=1.0; //this gets set later anyway
pt.count=1;
pseudo->calcNonlocTmove(wfdata,sys,sample,wf,pt.nonlocal,tmov);
doublevar sum=1;
for(vector<Tmove>::iterator mov=tmov.begin(); mov!=tmov.end(); mov++) {
assert(mov->vxx < 0);
sum-=timestep*mov->vxx;
}
pt.nonlocal(0)-=(sum-1)/timestep;
//subtract_out_enwt=-(sum-1)/timestep;
assert(sum >= 0);
if(tmoves) { ///Non-size consistent
doublevar rand=rng.ulec()*sum;
sum=1; //reset to choose the move
if(rand > sum) {
for(vector<Tmove>::iterator mov=tmov.begin(); mov!=tmov.end(); mov++) {
sum-=timestep*mov->vxx;
if(rand < sum) {
sample->translateElectron(mov->e,mov->pos);
break;
}
}
}
}
else { // Size-consistent
vector < vector<Tmove> > tmv_by_e(nelectrons);
for(vector<Tmove>::iterator mov=tmov.begin(); mov!=tmov.end(); mov++) {
tmv_by_e[mov->e].push_back(*mov);
}
for(int e=0; e< nelectrons; e++) {
doublevar sum_e=1.0;
for(vector<Tmove>::iterator mov=tmv_by_e[e].begin(); mov!=tmv_by_e[e].end(); mov++) {
sum_e-=timestep*mov->vxx;
}
doublevar rand=rng.ulec()*sum_e;
doublevar sel_sum=1;
if(rand > sel_sum) {
for(vector<Tmove>::iterator mov=tmv_by_e[e].begin(); mov!=tmv_by_e[e].end(); mov++) {
sel_sum-=timestep*mov->vxx;
if(rand < sel_sum) {
sample->translateElectron(e,mov->pos);
break;
}
}
}
}
}
}
void Reptation_method::get_center_avg(deque <Reptile_point> & reptile,
Properties_point & pt) {
int nwf=reptile[0].prop.kinetic.GetDim(0);
int size=reptile.size();
if(nwf >1) error("nwf > 0 not supported yet");
pt.setSize(nwf);
int num=size/2+1;
pt=reptile[num].prop;
pt.count=1;
pt.weight=1;
}
void Reptation_method::get_avg(deque <Reptile_point> & reptile,
Properties_point & pt) {
int size=reptile.size();
int nwf=reptile[0].prop.kinetic.GetDim(0);
if(nwf >1) error("nwf > 0 not supported yet");
pt.setSize(nwf);
Reptile_point & last(reptile[size-1]);
//How to do averaging at either end. Not doing this right
//now because of correlated sampling..if we really want energies,
//usually DMC is a better choice.
pt=last.prop;
//Reptile_point & first(reptile[0]);
//pt.kinetic(0)=.5*(first.prop.kinetic(0)+last.prop.kinetic(0));
//pt.nonlocal(0)=.5*(first.prop.nonlocal(0)+last.prop.nonlocal(0));
//pt.potential(0)=.5*(first.prop.potential(0) + last.prop.potential(0));
pt.count=1;
pt.weight=1;
}
//----------------------------------------------------------------------
int Postprocess_method::worker(Wavefunction * wf, Sample_point * sample) {
#ifdef USE_MPI
Config_save_point tmpconfig;
doublevar weight;
Properties_point pt;
pt.setSize(1);
tmpconfig.mpiReceive(0);
MPI_Recv(weight,0);
MPI_Status status;
while(true) {
gen_point(wf,sample,tmpconfig,weight,pt);
int done=1;
MPI_Send(done,0);
pt.mpiSend(0);
MPI_Recv(done,0);
if(done==0) break;
tmpconfig.mpiReceive(0);
MPI_Recv(weight,0);
}
cout << mpi_info.node << " : done " << endl;
#endif //USE_MPI
}
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;
}
int Postprocess_method::master(Wavefunction * wf, Sample_point * sample,FILE * f, ostream & os) {
#ifdef USE_MPI
Config_save_point tmpconfig;
doublevar weight;
Properties_point pt;
pt.setSize(1);
int nelec=sample->electronSize();
int ndim=3;
MPI_Status status;
Postprocess_average postavg(average_var.GetDim(0));
//Get everyone started with data
cout << "master: sending initial data" << endl;
for(int r=1; r < mpi_info.nprocs; r++) {
if(!tmpconfig.readBinary(f,nelec,ndim,weight)) {
error("Binary file may not contain enough walkers; finished after ",r);
}
tmpconfig.mpiSend(r);
MPI_Send(weight,r);
}
int totcount=0;
cout << "master : going through file " << endl;
while(tmpconfig.readBinary(f,nelec,ndim,weight)) {
// doublevar weight;
// if(!fread(&weight,sizeof(doublevar),1,f)) error("Misformatting in binary file",configfile);
//Is anyone done?
//When done, receive completed point and send out new point
int done;
MPI_Recv(&done,1,MPI_INT,MPI_ANY_SOURCE,MPI_ANY_TAG,MPI_Comm_grp,&status);
//cout << "master: received " << done << " from " << status.MPI_SOURCE << endl;
done=1;
pt.mpiReceive(status.MPI_SOURCE);
MPI_Send(done,status.MPI_SOURCE);
tmpconfig.mpiSend(status.MPI_SOURCE);
MPI_Send(weight,status.MPI_SOURCE);
//introduce completed point into the average
//cout << "master: updating average " << endl;
postavg.update_average(pt);
totcount++;
if(totcount%1000==0) cout << "Completed " << totcount << " walkers " << endl;
}
cout << "master: collecting final averages " << endl;
//Loop through all the nodes and collect their last points, adding them in
//Write out the final averages.
for(int r=1; r < mpi_info.nprocs; r++) {
int done;
MPI_Recv(done,r);
done=0;
pt.mpiReceive(r);
MPI_Send(done,r);
postavg.update_average(pt);
}
postavg.print(average_var,os);
#endif //USE_MPI
}
