/*!
*/
void Wannier_method::run(Program_options & options, ostream & output) {
int ngroups=orbital_groups.GetDim(0);
int ntotorbs=0;
for(int i=0; i< ngroups; i++) {
ntotorbs+=orbital_groups(i).GetDim(0);
}
Array1 <int> allorbs(ntotorbs);
int count=0;
for(int i=0; i< ngroups; i++) {
for(int j=0; j< orbital_groups(i).GetDim(0); j++) {
allorbs(count++)=orbital_groups(i)(j);
}
}
/*
Array2 <doublevar> rtmp(allorbs.GetDim(0),allorbs.GetDim(0));
rtmp=0.0;
for(int i=0; i< allorbs.GetDim(0); i++) {
rtmp(i,i)=1.0;
}
ofstream test("test.orb");
mymomat->writeorb(test, rtmp,allorbs);
test.close();
return;
*/
Array3 <dcomplex> eikr;
Array2 <doublevar> phi2phi2;
cout << "calc overlap " << endl;
Array1 <Array2 <doublevar> > R(ngroups);
for(int i=0; i< ngroups; i++) {
calculate_overlap(orbital_groups(i),eikr,phi2phi2);
optimize_rotation(eikr,R(i));
}
//int nmo_tot=mymomat->getNmo();
//Array2 <doublevar> Rtot(nmo_tot,nmo_tot);
//Rtot=0.0;
//for(int i=0; i< nmo_tot; i++) Rtot(i,i)=1.0;
Array2 <doublevar> Rtot(ntotorbs,ntotorbs);
Rtot=0.0;
count=0;
for(int i=0; i< ngroups; i++) {
int norb=orbital_groups(i).GetDim(0);
for(int j=0; j < norb; j++) {
for(int k=0; k< norb; k++) {
Rtot(count+j,count+k)=R(i)(j,k);
}
}
count+=norb;
}
ofstream testorb(out_orbs.c_str());
mymomat->writeorb(testorb, Rtot,allorbs);
testorb.close();
}
void Node::optimize_rotations_all_frames() {
for (unsigned int i = 0; i < quat_arr.size(); i++) {
optimize_rotation(i);
}
}
