//----------------------------------------------------------------------
void Average_ekt::write_summary(Average_return &avg,Average_return &err, ostream & os) {
Array2 <dcomplex> obdm_up(nmo,nmo),obdm_down(nmo,nmo),
obdm_up_err(nmo,nmo),obdm_down_err(nmo,nmo),
cndc_up(nmo, nmo), cndc_down(nmo, nmo),
vlnc_up(nmo, nmo), vlnc_down(nmo, nmo),
cndc_up_err(nmo, nmo), cndc_down_err(nmo, nmo),
vlnc_up_err(nmo, nmo), vlnc_down_err(nmo, nmo);
//Array4 <dcomplex>
// tbdm_uu(nmo,nmo),tbdm_uu_err(nmo,nmo),
// tbdm_ud(nmo,nmo),tbdm_ud_err(nmo,nmo),
// tbdm_du(nmo,nmo),tbdm_du_err(nmo,nmo),
// tbdm_dd(nmo,nmo),tbdm_dd_err(nmo,nmo);
os << "EKT: nmo " << nmo << endl;
os << "EKT: states { ";
for(int i=0; i< nmo; i++) {
os << occupations[0][i]+1 << " " ;
}
os << " } \n";
os << "Orbital normalization " << endl;
for(int i=0; i< nmo; i++) {
os << avg.vals(i) << " +/- " << err.vals(i) << endl;
}
// for(int i=0; i < nmo; i++) {
// avg.vals(i)=1.0/nmo; //assume that the orbitals are normalized.
// }
if (eval_obdm) {
dcomplex i_c(0.,1.);
int place=0;
for(int i=0; i < nmo; i++) {
for(int j=0; j < nmo; j++) {
doublevar norm=sqrt(avg.vals(i)*avg.vals(j));
int index=nmo + place;
obdm_up(i,j)=dcomplex(avg.vals(index),avg.vals(index+1))/norm;
obdm_up_err(i,j)=dcomplex(err.vals(index),err.vals(index+1))/norm;
index+=2*nmo*nmo;
obdm_down(i,j)=dcomplex(avg.vals(index),avg.vals(index+1))/norm;
obdm_down_err(i,j)=dcomplex(err.vals(index),err.vals(index+1))/norm;
place+=2;
}
}
os << "One-body density matrix " << endl;
int colwidth=40;
if(!complex_orbitals) colwidth=20;
os << setw(10) << " " << setw(10) << " "
<< setw(colwidth) << "up" << setw(colwidth) << "up err"
<< setw(colwidth) << "down" << setw(colwidth) << "down err"
<< endl;
for(int i=0; i< nmo ; i++) {
for(int j=0; j<nmo; j++) {
if(complex_orbitals) {
os << setw(10) << i << setw(10) << j
<< setw(colwidth) << obdm_up(i,j) << setw(colwidth) << obdm_up_err(i,j)
<< setw(colwidth) << obdm_down(i,j) << setw(colwidth) << obdm_down_err(i,j)
<< endl;
}
else {
os << setw(10) << i << setw(10) << j
<< setw(colwidth) << obdm_up(i,j).real()
<< setw(colwidth) << obdm_up_err(i,j).real()
<< setw(colwidth) << obdm_down(i,j).real()
<< setw(colwidth) << obdm_down_err(i,j).real()
<< endl;
}
}
}
}
if (eval_valence) {
dcomplex i_c(0.,1.);
int place=0;
for(int i=0; i < nmo; i++) {
for(int j=0; j < nmo; j++) {
doublevar norm=sqrt(avg.vals(i)*avg.vals(j));
int index=nmo+4*nmo*nmo + place;
vlnc_up(i,j)=dcomplex(avg.vals(index),avg.vals(index+1))/norm;
vlnc_up_err(i,j)=dcomplex(err.vals(index),err.vals(index+1))/norm;
index+=2*nmo*nmo;
vlnc_down(i,j)=dcomplex(avg.vals(index),avg.vals(index+1))/norm;
vlnc_down_err(i,j)=dcomplex(err.vals(index),err.vals(index+1))/norm;
place+=2;
}
}
os << "Valence band matrix " << endl;
int colwidth=40;
if(!complex_orbitals) colwidth=20;
os << setw(10) << " " << setw(10) << " "
<< setw(colwidth) << "up" << setw(colwidth) << "up err"
<< setw(colwidth) << "down" << setw(colwidth) << "down err"
<< endl;
for(int i=0; i< nmo ; i++) {
for(int j=0; j<nmo; j++) {
if(complex_orbitals) {
os << setw(10) << i << setw(10) << j
<< setw(colwidth) << vlnc_up(i,j) << setw(colwidth) << vlnc_up_err(i,j)
<< setw(colwidth) << vlnc_down(i,j) << setw(colwidth) << vlnc_down_err(i,j)
<< endl;
}
else {
os << setw(10) << i << setw(10) << j
<< setw(colwidth) << vlnc_up(i,j).real()
<< setw(colwidth) << vlnc_up_err(i,j).real()
<< setw(colwidth) << vlnc_down(i,j).real()
<< setw(colwidth) << vlnc_down_err(i,j).real()
<< endl;
}
}
}
}
if (eval_conduction) {
dcomplex i_c(0.,1.);
int place=0;
for(int i=0; i < nmo; i++) {
for(int j=0; j < nmo; j++) {
doublevar norm=sqrt(avg.vals(i)*avg.vals(j));
int index=nmo + 8*nmo*nmo + place;
cndc_up(i,j)=dcomplex(avg.vals(index),avg.vals(index+1))/norm;
cndc_up_err(i,j)=dcomplex(err.vals(index),err.vals(index+1))/norm;
index+=2*nmo*nmo;
cndc_down(i,j)=dcomplex(avg.vals(index),avg.vals(index+1))/norm;
cndc_down_err(i,j)=dcomplex(err.vals(index),err.vals(index+1))/norm;
place+=2;
}
}
os << "Conduction band matrix " << endl;
int colwidth=40;
if(!complex_orbitals) colwidth=20;
os << setw(10) << " " << setw(10) << " "
<< setw(colwidth) << "up" << setw(colwidth) << "up err"
<< setw(colwidth) << "down" << setw(colwidth) << "down err"
<< endl;
for(int i=0; i< nmo ; i++) {
for(int j=0; j<nmo; j++) {
if(complex_orbitals) {
os << setw(10) << i << setw(10) << j
<< setw(colwidth) << cndc_up(i,j) << setw(colwidth) << cndc_up_err(i,j)
<< setw(colwidth) << cndc_down(i,j) << setw(colwidth) << cndc_down_err(i,j)
<< endl;
}
else {
os << setw(10) << i << setw(10) << j
<< setw(colwidth) << cndc_up(i,j).real()
<< setw(colwidth) << cndc_up_err(i,j).real()
<< setw(colwidth) << cndc_down(i,j).real()
<< setw(colwidth) << cndc_down_err(i,j).real()
<< endl;
}
}
}
}
/*
totnelectrons = 2;
cout << "Ntot: " << totnelectrons << endl;
for(int i=0; i < totnelectrons; i++) {
cout << "Kin: " << i << " " << avg.vals(nmo + 12*nmo*nmo + i) << "+/-" << err.vals(nmo + 12*nmo*nmo + i) << endl;
cout << "Pot: " << i << " " << avg.vals(nmo + 12*nmo*nmo + totnelectrons + i) << "+/-" << err.vals(nmo + 12*nmo*nmo + totnelectrons + i) << endl;
}*/
dcomplex trace=0;
for(int i=0;i< nmo; i++) trace+=obdm_up(i,i);
os << "Trace of the obdm: up: " << trace;
trace=0;
for(int i=0; i< nmo; i++) trace+=obdm_down(i,i);
os << " down: " << trace << endl;
}
void Average_ekt::jsonOutput(Average_return &avg,Average_return &err, ostream & os) {
Array2 <dcomplex> obdm_up(nmo,nmo),obdm_down(nmo,nmo),
obdm_up_err(nmo,nmo),obdm_down_err(nmo,nmo),
cndc_up(nmo, nmo), cndc_down(nmo, nmo),
vlnc_up(nmo, nmo), vlnc_down(nmo, nmo),
cndc_up_err(nmo, nmo), cndc_down_err(nmo, nmo),
vlnc_up_err(nmo, nmo), vlnc_down_err(nmo, nmo);
os <<"\""<< avg.type << "\":{" << endl;
os << "\"nmo\":" << nmo <<","<< endl;
os << "\"states\":[";
for(int i=0; i< nmo; i++) {
if(i==nmo-1) os << occupations[0][i]+1 ;
else os << occupations[0][i]+1 << "," ;
}
os << "]," << endl;
os << "\"normalization\":{" << endl;
os << "\"value\":[";
for(int i=0; i< nmo; i++) {
if(i< nmo-1) os << avg.vals(i) << ",";
else os << avg.vals(i);
}
os << "],"<< endl;
os << "\"error\":[";
for(int i=0; i< nmo; i++) {
if(i< nmo-1) os << err.vals(i) << ",";
else os << err.vals(i);
}
os << "]"<< endl;
os << "}," << endl;
if(eval_obdm) {
dcomplex i_c(0.,1.);
int place=0;
for(int i=0; i < nmo; i++) {
for(int j=0; j < nmo; j++) {
doublevar norm=sqrt(avg.vals(i)*avg.vals(j));
int index=nmo + place;
obdm_up(i,j)=dcomplex(avg.vals(index),avg.vals(index+1))/norm;
obdm_up_err(i,j)=dcomplex(err.vals(index),err.vals(index+1))/norm;
index+=2*nmo*nmo;
obdm_down(i,j)=dcomplex(avg.vals(index),avg.vals(index+1))/norm;
obdm_down_err(i,j)=dcomplex(err.vals(index),err.vals(index+1))/norm;
place+=2;
}
}
os << "\"obdm\":{" << endl;
int colwidth=40;
if(!complex_orbitals) colwidth=20;
os << "\"up\":["<< endl;
for(int i=0; i< nmo ; i++) {
os << "[";
for(int j=0; j<nmo; j++) {
if(complex_orbitals) {
if(j==nmo-1) os << "["<< obdm_up(i,j).real() <<","<< obdm_up(i,j).imag()<<"]";
else os << "["<< obdm_up(i,j).real() <<","<< obdm_up(i,j).imag()<<"],";
}
else {
if(j==nmo-1) os << obdm_up(i,j).real();
else os << obdm_up(i,j).real() << ",";
}
}
if(i==nmo-1) os << "]" << endl;
else os <<"]," << endl;
}
os << "]," << endl;
os << "\"up_err\":["<< endl;
for(int i=0; i< nmo ; i++) {
os << "[";
for(int j=0; j<nmo; j++) {
if(complex_orbitals) {
if(j==nmo-1) os <<"["<<obdm_up_err(i,j).real() <<","<< obdm_up_err(i,j).imag()<<"]";
else os <<"["<< obdm_up_err(i,j).real() <<","<< obdm_up_err(i,j).imag()<<"],";
}
else {
if(j==nmo-1) os << obdm_up_err(i,j).real();
else os << obdm_up_err(i,j).real() << ",";
}
}
if(i==nmo-1) os << "]" << endl;
else os <<"]," << endl;
}
os << "]," << endl;
os << "\"down\":["<< endl;
for(int i=0; i< nmo ; i++) {
os << "[";
for(int j=0; j<nmo; j++) {
if(complex_orbitals) {
if(j==nmo-1) os << "["<< obdm_down(i,j).real() <<","<< obdm_down(i,j).imag()<<"]";
else os << "["<< obdm_down(i,j).real() <<","<< obdm_down(i,j).imag()<<"],";
}
else {
if(j==nmo-1) os << obdm_down(i,j).real();
else os << obdm_down(i,j).real() << ",";
}
}
if(i==nmo-1) os << "]" << endl;
else os <<"]," << endl;
}
os << "]," << endl;
os << "\"down_err\":["<< endl;
for(int i=0; i< nmo ; i++) {
os << "[";
for(int j=0; j<nmo; j++) {
if(complex_orbitals) {
if(j==nmo-1) os <<"["<< obdm_down_err(i,j).real() <<","<< obdm_down_err(i,j).imag()<<"]";
else os << "[" << obdm_down_err(i,j).real() <<","<< obdm_down_err(i,j).imag()<<"],";
}
else {
if(j==nmo-1) os << obdm_down_err(i,j).real();
else os << obdm_down_err(i,j).real() << ",";
}
}
if(i==nmo-1) os << "]" << endl;
else os <<"]," << endl;
}
os << "]" << endl;
os << "}," << endl;
}
if (eval_valence) {
dcomplex i_c(0.,1.);
int place=0;
for(int i=0; i < nmo; i++) {
for(int j=0; j < nmo; j++) {
doublevar norm=sqrt(avg.vals(i)*avg.vals(j));
int index=nmo+4*nmo*nmo + place;
vlnc_up(i,j)=dcomplex(avg.vals(index),avg.vals(index+1))/norm;
vlnc_up_err(i,j)=dcomplex(err.vals(index),err.vals(index+1))/norm;
index+=2*nmo*nmo;
vlnc_down(i,j)=dcomplex(avg.vals(index),avg.vals(index+1))/norm;
vlnc_down_err(i,j)=dcomplex(err.vals(index),err.vals(index+1))/norm;
place+=2;
}
}
os << "\"valence\":{" << endl;
int colwidth=40;
if(!complex_orbitals) colwidth=20;
os << "\"up\":["<< endl;
for(int i=0; i< nmo ; i++) {
os << "[";
for(int j=0; j<nmo; j++) {
if(complex_orbitals) {
if(j==nmo-1) os << "["<< vlnc_up(i,j).real() <<","<< vlnc_up(i,j).imag()<<"]";
else os << "["<< vlnc_up(i,j).real() <<","<< vlnc_up(i,j).imag()<<"],";
}
else {
if(j==nmo-1) os << vlnc_up(i,j).real();
else os << vlnc_up(i,j).real() << ",";
}
}
if(i==nmo-1) os << "]" << endl;
else os <<"]," << endl;
}
os << "]," << endl;
os << "\"up_err\":["<< endl;
for(int i=0; i< nmo ; i++) {
os << "[";
for(int j=0; j<nmo; j++) {
if(complex_orbitals) {
if(j==nmo-1) os <<"["<<vlnc_up_err(i,j).real() <<","<< vlnc_up_err(i,j).imag()<<"]";
else os <<"["<< vlnc_up_err(i,j).real() <<","<< vlnc_up_err(i,j).imag()<<"],";
}
else {
if(j==nmo-1) os << vlnc_up_err(i,j).real();
else os << vlnc_up_err(i,j).real() << ",";
}
}
if(i==nmo-1) os << "]" << endl;
else os <<"]," << endl;
}
os << "]," << endl;
os << "\"down\":["<< endl;
for(int i=0; i< nmo ; i++) {
os << "[";
for(int j=0; j<nmo; j++) {
if(complex_orbitals) {
if(j==nmo-1) os << "["<< vlnc_down(i,j).real() <<","<< vlnc_down(i,j).imag()<<"]";
else os << "["<< vlnc_down(i,j).real() <<","<< vlnc_down(i,j).imag()<<"],";
}
else {
if(j==nmo-1) os << vlnc_down(i,j).real();
else os << vlnc_down(i,j).real() << ",";
}
}
if(i==nmo-1) os << "]" << endl;
else os <<"]," << endl;
}
os << "]," << endl;
os << "\"down_err\":["<< endl;
for(int i=0; i< nmo ; i++) {
os << "[";
for(int j=0; j<nmo; j++) {
if(complex_orbitals) {
if(j==nmo-1) os <<"["<< vlnc_down_err(i,j).real() <<","<< vlnc_down_err(i,j).imag()<<"]";
else os << "[" << vlnc_down_err(i,j).real() <<","<< vlnc_down_err(i,j).imag()<<"],";
}
else {
if(j==nmo-1) os << vlnc_down_err(i,j).real();
else os << vlnc_down_err(i,j).real() << ",";
}
}
if(i==nmo-1) os << "]" << endl;
else os <<"]," << endl;
}
os << "]" << endl;
os << "}," << endl;
}
if (eval_conduction) {
dcomplex i_c(0.,1.);
int place=0;
for(int i=0; i < nmo; i++) {
for(int j=0; j < nmo; j++) {
doublevar norm=sqrt(avg.vals(i)*avg.vals(j));
int index=nmo + 8*nmo*nmo + place;
cndc_up(i,j)=dcomplex(avg.vals(index),avg.vals(index+1))/norm;
cndc_up_err(i,j)=dcomplex(err.vals(index),err.vals(index+1))/norm;
index+=2*nmo*nmo;
cndc_down(i,j)=dcomplex(avg.vals(index),avg.vals(index+1))/norm;
cndc_down_err(i,j)=dcomplex(err.vals(index),err.vals(index+1))/norm;
place+=2;
}
}
os << "\"conduction\":{" << endl;
int colwidth=40;
if(!complex_orbitals) colwidth=20;
os << "\"up\":["<< endl;
for(int i=0; i< nmo ; i++) {
os << "[";
for(int j=0; j<nmo; j++) {
if(complex_orbitals) {
if(j==nmo-1) os << "["<< cndc_up(i,j).real() <<","<< cndc_up(i,j).imag()<<"]";
else os << "["<< cndc_up(i,j).real() <<","<< cndc_up(i,j).imag()<<"],";
}
else {
if(j==nmo-1) os << cndc_up(i,j).real();
else os << cndc_up(i,j).real() << ",";
}
}
if(i==nmo-1) os << "]" << endl;
else os <<"]," << endl;
}
os << "]," << endl;
os << "\"up_err\":["<< endl;
for(int i=0; i< nmo ; i++) {
os << "[";
for(int j=0; j<nmo; j++) {
if(complex_orbitals) {
if(j==nmo-1) os <<"["<<cndc_up_err(i,j).real() <<","<< cndc_up_err(i,j).imag()<<"]";
else os <<"["<< cndc_up_err(i,j).real() <<","<< cndc_up_err(i,j).imag()<<"],";
}
else {
if(j==nmo-1) os << cndc_up_err(i,j).real();
else os << cndc_up_err(i,j).real() << ",";
}
}
if(i==nmo-1) os << "]" << endl;
else os <<"]," << endl;
}
os << "]," << endl;
os << "\"down\":["<< endl;
for(int i=0; i< nmo ; i++) {
os << "[";
for(int j=0; j<nmo; j++) {
if(complex_orbitals) {
if(j==nmo-1) os << "["<< cndc_down(i,j).real() <<","<< cndc_down(i,j).imag()<<"]";
else os << "["<< cndc_down(i,j).real() <<","<< cndc_down(i,j).imag()<<"],";
}
else {
if(j==nmo-1) os << cndc_down(i,j).real();
else os << cndc_down(i,j).real() << ",";
}
}
if(i==nmo-1) os << "]" << endl;
else os <<"]," << endl;
}
os << "]," << endl;
os << "\"down_err\":["<< endl;
for(int i=0; i< nmo ; i++) {
os << "[";
for(int j=0; j<nmo; j++) {
if(complex_orbitals) {
if(j==nmo-1) os <<"["<< cndc_down_err(i,j).real() <<","<< cndc_down_err(i,j).imag()<<"]";
else os << "[" << cndc_down_err(i,j).real() <<","<< cndc_down_err(i,j).imag()<<"],";
}
else {
if(j==nmo-1) os << cndc_down_err(i,j).real();
else os << cndc_down_err(i,j).real() << ",";
}
}
if(i==nmo-1) os << "]" << endl;
else os <<"]," << endl;
}
os << "]" << endl;
os << "}" << endl;
}
//dcomplex trace=0;
//for(int i=0;i< nmo; i++) trace+=obdm_up(i,i);
//os << "\"Trace of the obdm\":{" << endl;
//os << "\"up\":[" << trace.real()<< "," << trace.imag()<<"]" << "," << endl;
//trace=0;
//for(int i=0; i< nmo; i++) trace+=obdm_down(i,i);
//os << "\"down\":[" << trace.real()<< "," << trace.imag()<<"]" << endl;
//os << "}" << endl;
os << "}" << endl;
}
color physicalsky_color(const vector & ray_dir)
{
scalar haze_val = max(i_haze() + 2.0f, 2.0f);
vector sun_dir_val(i_sun_direction());
color sky_color(0.0f);
int i_type = 0;
switch ( i_type )
{
case 0:
{
sky_color = 0.0001f * get_haze_driven_sky_color(ray_dir, sun_dir_val, haze_val);
}
break;
case 1:
{
sky_color = get_cie_standard_sky_color(ray_dir, sun_dir_val, color(i_zenith_luminance()), i_a(), i_b(), i_c(), i_d(), i_e());
}
break;
default:
{
return color(0.0f);
}
}
return i_multiplier() * sky_color * get_sun_intensity(ray_dir, sun_dir_val, haze_val, i_sun_disk_scale(), i_sun_disk_intensity(), 1.0f/*sun_glow_size()*/, i_sun_glow_intensity(), 5.0f/*sun_glow_falloff()*/);
}
