void MO_matrix_standard::init() {
moCoeff.Resize(nmo, totbasis);
single_write(cout, "Standard MO\n");
ifstream ORB(orbfile.c_str());
if(!ORB)
{
error("couldn't find orb file ", orbfile);
}
single_write(cout,"Reading orbitals from ",orbfile, "\n");
Array3 <int> coeffmat;
Array1 <doublevar> coeff;
int tempint=readorb(ORB,centers,nmo, maxbasis,kpoint, coeffmat, coeff);
ORB.close();
single_write(cout, tempint," unique MO coefficients found.\n\n");
//Fill moCoeff
int totfunc=0;
for(int ion=0; ion<centers.size(); ion++)
{
int f=0;
doublevar dot=0;
for(int d=0; d<3; d++) dot+=centers.centers_displacement(ion,d)*kpoint(d);
cout << "kptfac " << cos(dot*pi) << " displacement "
<< centers.centers_displacement(ion,0) << " "
<< endl;
doublevar kptfac=cos(dot*pi);
for(int n=0; n< centers.nbasis(ion); n++)
{
//evaluate atomic orbital
int fnum=centers.basis(ion,n);
int imax=basis(fnum)->nfunc();
for(int i=0; i<imax; i++)
{ //sum over the symmetries
for(int mo=0; mo<nmo; mo++)
{ //and the MO's
//cout << "ion " << ion;
//cout << " i " << i << " mo " << mo << " fnum " << fnum << endl;
//cout << "coeffmat " << coeffmat(mo,ion, f) << endl;
//moCoeff(ion, f, mo)=coeff(coeffmat(mo,ion,f));
if(coeffmat(mo,ion, f) == -1) {
cout << "missing MO pointer: mo# " << mo << " ion # " << ion
<< " function on ion: " << f << endl;
error("In the orb file, there is a missing pointer. It might "
"be a badly structured file.");
}
doublevar temp=coeff(coeffmat(mo,ion,f));
moCoeff(mo, totfunc)=magnification_factor*kptfac*temp;
}//mo
f++; //keep a total of functions on center
totfunc++;
} //i
} //n
} //ion
}
// #include"reaction.h"
int main()
{
////////Input Parameters of the potential (fit parameters) /////
//This finds the natural orbits, and also the actual density
std::string parameters_filename="Input.inp";
NuclearParameters Nu = read_nucleus_parameters( "Input/pca40.inp" );
double Ef=Nu.Ef;
int lmax=6;
double z0=20.0;
double zp0;
double A0=40.0;
double tz=0.5;
int type=1;
int mvolume = 4;
int AsyVolume = 1;
double A = 40.0;
if (tz>0) { zp0=1;}
else {zp0=0;}
double ph_gap = Nu.ph_gap;
double rStart = .05;
double rmax = 12.;
double ham_pts = 720;
double rdelt = rmax / ham_pts;
double rdelt_p = rdelt / 1.025641026;
// Construct Parameters Object
Parameters p = get_parameters( parameters_filename, Nu.A, Nu.Z, zp0 );
// Construct Potential Object
pot pottt = get_bobs_pot2( type, mvolume, AsyVolume, tz, Nu, p );
pot * pott = &pottt;
// store coulomb potential in order to compare with
//creating boundspace object
boundRspace initiate(rmax , ham_pts , Ef, ph_gap , lmax , Nu.Z , zp0 , Nu.A , pott);
double tol=.01;
double estart=Ef;
double Emax=2*-4.7;
double Emin=-200.0+Emax;
// Create momentum space grid
std::vector<double> kmesh;
std::vector<double> kweights;
double const kmax = 5.0;
int const kpts = ham_pts;
kmesh.resize( kpts );
kweights.resize( kpts );
GausLeg( 0., kmax, kmesh, kweights );
///// Making rmesh///
vector<double> rmesh= initiate.make_rmesh();
vector <double> rmesh_p = initiate.make_rmesh_point();
std::vector< lj_eigen_t > bound_levels = initiate.get_bound_levels( rmesh, tol );
std::vector< mesh_t > emesh_vec =
initiate.get_emeshes( rmesh, Emin, Emax, bound_levels );
cout<<"emesh_vec = "<<emesh_vec.size()<<endl;
std::vector< prop_t > prop_vec = initiate.get_propagators( rmesh, emesh_vec );
vector <double> pdist = initiate.point_distribution(rmesh,Emax,emesh_vec,prop_vec,bound_levels);
vector <double> kdist = initiate.point_dist_k(rmesh,Emax,emesh_vec,prop_vec,bound_levels);
double part=0;
double kpart=0;
double nat=0.0;
double occ=0.0;
double J;
double p_part=0;
double k_part=0;
vector <double> natden;
natden.assign(rmesh.size(),0);
vector<double> p_dist;
p_dist.assign( rmesh.size(), 0 );
vector<double> k_dist;
k_dist.assign( kmesh.size(), 0 );
for(int L=0;L<lmax+1;L++){
for(int s=0;s<2;s++){
J=L-0.5+s;
if(J<0){
s=1;
J=0.5;
}
string jlab;
if(J==0.5){
jlab="12";
}else if(J==1.5){
jlab="32";
}else if(J==2.5){
jlab="52";
}else if(J==3.5){
jlab="72";
}else if(J==4.5){
jlab="92";
}else if(J==5.5){
jlab="112";
}
string llab;
if(L==0){
llab="s";
}else if(L==1){
llab="p";
}else if(L==2){
llab="d";
}else if(L==3){
llab="f";
}else if(L==4){
llab="g";
}else if(L==5){
llab="h";
}
// Create Bessel Function matrix in k and r
matrix_t bess_mtx( kmesh.size(), rmesh.size() );
bess_mtx.clear();
for( unsigned int nk = 0; nk < kmesh.size(); ++nk ) {
for( unsigned int nr = 0; nr < rmesh.size(); ++nr ) {
double rho = kmesh[nk] * rmesh_p[nr];
bess_mtx( nk, nr ) = gsl_sf_bessel_jl( L, rho );
}
}
cout<<"eigenvalues now"<<endl;
cout<<"L = "<<L<<", J = "<<J<<endl;
int index=initiate.index_from_LJ(L,J);
const prop_t &propE = prop_vec.at(index);
const mesh_t &emesh = emesh_vec.at(index);
matrix_t d_mtx( rmesh.size(), rmesh.size() ); // density matrix
d_mtx.clear();
const lj_eigen_t &levels = bound_levels.at( index );
cout<<"levels.size() = "<<levels.size()<<endl;
//Remember that propE is actually G*r*r'*rdelt
for(unsigned int n=0;n<emesh.size();++n){
double Edelt=emesh[n].second;
for( unsigned int i = 0; i < rmesh.size(); ++i ) {
for( unsigned int j = 0; j < rmesh.size(); ++j ) {
d_mtx(i,j) -= Edelt * imag(propE[n](i,j)) / M_PI;
}
}
}
for ( unsigned int N = 0; N < levels.size(); ++N ){
if ( ( levels[N].first <= Ef ) &&
( levels[N].first > Emax ) ) {
// Quasiparticle energy
double QPE = levels[N].first;
// Quasiparticle wavefunction
const std::vector<double> &QPF = levels[N].second;
// Spectroscopic Factor
double S = initiate.sfactor( rmesh, QPE, L, J, QPF );
for ( unsigned int i = 0; i < rmesh.size(); ++i ) {
for(int j=0;j<rmesh.size();j++){
d_mtx(i,j) += S * QPF[i] * QPF[j] * rmesh[i]*rmesh[j]*rdelt;
}
}
cout << "added to charge density "<<N<<" "<< L << " " << J << " " << QPE << " "<< S << std::endl;
} // endif
} // End loop over N
vector <eigen_t> eig = initiate.real_eigvecs(d_mtx);
string dest = "waves/";
string eiglab = dest + "eig" + llab+jlab+".txt";
ofstream fval(eiglab.c_str());
double Nmax=10;
for(int N=0;N<Nmax;N++){
double spot = rmesh.size()-N-1;
double norm=0;
for(int i=0;i<rmesh.size();++i){
norm += rdelt * pow( eig[spot].second[i],2);
}
if(eig[spot].second[0]<0){
for(int i=0;i<rmesh.size();i++){
eig[spot].second[i] *= -1.0;
}
}
//Transforming natural orbits to k-space
vector <double> knat;
knat.assign(kmesh.size(),0);
for(int ik=0;ik<kmesh.size();ik++){
double kn=0;
for(int ir=0;ir<rmesh.size();ir++){
kn += rdelt_p * sqrt(2.0/M_PI) * bess_mtx(ik,ir) * eig[spot].second[ir]/sqrt(norm) / rmesh[ir]
* pow(rmesh_p[ir],2);
}
knat[ik] = kn;
}
double normk = 0;
for(int i=0;i<kmesh.size();i++){
normk += kweights[i] * pow(knat[i]*kmesh[i],2);
}
//for(int i=0;i<kmesh.size();i++){
//knat[i] = knat[i]/sqrt(normk);
//}
occ += eig[spot].first*(2*J+1);
for(int i=0;i<rmesh.size();i++){
natden[i] += eig[spot].first*pow(eig[spot].second[i]/rmesh[i]/sqrt(norm),2)*(2*J+1)/(4*M_PI);
k_dist[i] += eig[spot].first * pow(knat[i],2) * (2*J+1) / (4*M_PI);
}
string Nlab;
ostringstream convert;
convert << N;
Nlab = convert.str();
string veclab = dest + "eig" + llab + jlab + Nlab + ".txt";
std::ofstream feig(veclab.c_str());
fval<<eig[spot].first<<endl;
//cout<<eig[spot].first<<endl;
for(int i=0;i<rmesh.size();++i){
//want to give R(r), so print out u(r)/r
feig<<rmesh[i]<<" "<<eig[spot].second[i]/sqrt(norm)/rmesh[i]<<endl;
//feig<<kmesh[i]<<" "<<knat[i]<<endl;
}
} //ending loop over N
} //ending loop over s
} //ending loop over L
ofstream fdenr("waves/natden.txt");
ofstream fdenk("waves/natdenk.txt");
ofstream kden("waves/denk.txt");
ofstream fpoint("waves/pdist.txt");
ofstream kpoint("waves/kdist.txt");
for(int i=0;i<rmesh.size();i++){
nat += natden[i] * rdelt_p * pow(rmesh_p[i],2) * 4*M_PI;
part += pdist[i] * rdelt_p * pow(rmesh_p[i],2) * 4 * M_PI;
}
for(int i=0;i<rmesh.size();i++){
fdenr<<rmesh_p[i]<<" "<<natden[i]/nat<<endl;
fpoint<<rmesh_p[i]<<" "<<pdist[i]<<endl;
}
for(int i=0;i<kmesh.size();i++){
kpart += kdist[i] * kweights[i] * pow(kmesh[i],2) * 4 * M_PI;
k_part += k_dist[i] * kweights[i] * pow(kmesh[i],2) * 4 * M_PI;
}
for(int i=0;i<kmesh.size();i++){
fdenk<<kmesh[i]<<" "<<k_dist[i]/k_part<<endl;
kpoint<<kmesh[i]<<" "<<kdist[i]<<endl;
}
cout<<"Particle Number from dist (r) = "<<part<<endl;
cout<<"Particle Number from dist (k) = "<<kpart<<endl;
cout<<"particle number from natural (r) = "<<nat<<endl;
cout<<"particle number from natural (k) = "<<k_part<<endl;
}
void MO_matrix_blas::init() {
//mo_counter.Resize(nmo);
//mo_counter=0.0;
//n_calls=0;
//Determine where to cut off the basis functions
cutoff.Resize(totbasis);
int basiscounter=0;
for(int i=0; i< centers.size(); i++)
{
for(int j=0; j< centers.nbasis(i); j++)
{
Basis_function* tempbasis=basis(centers.basis(i,j));
for(int n=0; n< tempbasis->nfunc(); n++)
{
//cout << "cutoff " << endl;
cutoff(basiscounter)=tempbasis->cutoff(n);
//cout << "rcut(" << basiscounter << ") "
// << cutoff(basiscounter) << endl;
basiscounter++;
}
}
}
obj_cutoff.Resize(basis.GetDim(0));
for(int b=0; b< basis.GetDim(0); b++) {
int nf=basis(b)->nfunc();
doublevar maxcut=basis(b)->cutoff(0);
for(int n=1; n< nf; n++) {
doublevar cut=basis(b)->cutoff(n);
if(cut > maxcut) maxcut=cut;
}
obj_cutoff(b)=maxcut;
}
nfunctions.Resize(basis.GetDim(0));
for(int b=0; b< basis.GetDim(0); b++) {
nfunctions(b)=basis(b)->nfunc();
}
moCoeff.Resize(totbasis, nmo);
ifstream ORB(orbfile.c_str());
if(!ORB) error("couldn't find orb file ", orbfile);
Array3 <int> coeffmat;
Array1 <doublevar> coeff;
readorb(ORB,centers, nmo, maxbasis, kpoint,coeffmat, coeff);
string in;
ORB.close();
//Find the cutoffs
int totfunc=0;
for(int ion=0; ion<centers.size(); ion++) {
int f=0;
doublevar dot=0;
for(int d=0; d<3; d++) dot+=centers.centers_displacement(ion,d)*kpoint(d);
//cout << "kptfac " << cos(dot*pi) << " displacement "
// << centers.centers_displacement(ion,0) << " "
// << endl;
doublevar kptfac=cos(dot*pi);
for(int n=0; n< centers.nbasis(ion); n++) {
int fnum=centers.basis(ion,n);
int imax=basis(fnum)->nfunc();
for(int i=0; i<imax; i++){
for(int mo=0; mo<nmo; mo++) {
if(coeffmat(mo,ion, f) == -1) {
moCoeff(totfunc,mo)=0.0;
//cout << "missing MO pointer: mo# " << mo << " ion # " << ion
//<< " function on ion: " << f << endl;
//error("In the orb file, there is a missing pointer. It might "
// "be a badly structured file.");
}
else moCoeff(totfunc, mo)=magnification_factor*kptfac*coeff(coeffmat(mo,ion,f));
}//mo
f++; //keep a total of functions on center
totfunc++;
} //i
} //n
} //ion
//output_array(moCoeff);
}
