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;
}
/*!
Read the "words" from the method section in the input file
via doinput() parsing, and store section information in private
variables isoses, resolution, and minmax.
Set up MO_matrix and Sample_point objects for wavefunction from input
*/
void Nodes_method::read(vector <string> words,
unsigned int & pos,
Program_options & options)
{
pos=0; //always start from first word
doublevar Tres;
vector <string> Torbs;
vector <string> Tminmax;
vector <string> orbtext;
vector <string> Tdxyz;
allocate(options.systemtext[0], sysprop);
sysprop->generateSample(mywalker);
allocate(options.twftext[0], sysprop, wfdata);
wfdata->generateWavefunction(wf);
mywalker->attachObserver(wf);
pos=0;
if(readsection(words,pos=0,Torbs,"CONTOURS")){
// error("Need CONTOURS in METHOD section");
plots.Resize(Torbs.size());
for(unsigned int i=0; i<Torbs.size(); i++){
plots(i)=atoi(Torbs[i].c_str());
}
}
else {
cout <<"WARNING: All electrons are used for scanning!"<<endl;
plots.Resize(mywalker->electronSize());
for(int i=0; i<plots.GetSize(); i++){
plots(i)=i+1;
}
}
pos=0;
if(! readvalue(words,pos,Tres,"RESOLUTION"))
error("Need RESOLUTION in METHOD section");
resolution=Tres;
pos=0;
minmax.Resize(6);
if(readsection(words,pos,Tminmax,"MINMAX")) {
if(Tminmax.size() != 6)
error("MINMAX needs 6 values");
for(unsigned int i=0; i<Tminmax.size(); i++)
{
minmax(i)=atof(Tminmax[i].c_str());
}
}
else {
minmax=0.0;
int nions=sysprop->nIons();
Array1 <doublevar> ionpos(3);
for(int i=0; i< nions; i++) {
sysprop->getIonPos(i,ionpos);
for(int d=0; d< 3; d++) {
if(ionpos(d) < minmax(2*d)) minmax(2*d) = ionpos(d);
if(ionpos(d) > minmax(2*d+1)) minmax(2*d+1)=ionpos(d);
}
}
for(int d=0; d< 3; d++) {
minmax(2*d)-=4.0;
minmax(2*d+1)+=4.0;
cout << "minmax " << minmax(2*d) << " " << minmax(2*d+1) << endl;
}
}
// Makes the Nodes methods use the current implementation of Nodes
if(readvalue(words, pos=0, readconfig, "READCONFIG")){
Array1 <Config_save_point> config_pos;
config_pos.Resize(0);
if(readconfig!="") {
read_configurations(readconfig, config_pos);
}
if(config_pos.GetDim(0)<1)
error("Could not read a single walker from config file");
//take a first one
config_pos(0).restorePos(mywalker);
}
else {
mywalker->randomGuess();
debug_write(cout, 0, " configs read ", 1,
" configs randomly generated \n");
}
pos=0;
doublemove=false;
if( readsection(words,pos,Tdxyz,"DOUBLEMOVES")){
doublemove=true;
if(plots.GetSize()%2)
error("Needs pairs of countours for doublemoves");
unsigned int dummy=3*plots.GetSize()/2;
if(Tdxyz.size()!=dummy)
error("DOUBLEMOVES needs 3 x # of vectors values");
dxyz.Resize(plots.GetSize()/2,3);
for(int i=0; i<plots.GetSize()/2; i++){
for (int j=0; j<3;j++)
dxyz(i,j)=atof(Tdxyz[i*3+j].c_str());
}
}
}
