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RHF_MPI.hpp
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#ifndef UNOMOL_RHF_MPI_HPP
#define UNOMOL_RHF_MPI_HPP
#define UNOMOL_MPI_ABI
#include <cstdio>
#include <cstdlib>
#include <cmath>
#include <mpi.h>
#include <iostream>
#include <fstream>
#include "Util.hpp"
#include "Basis.hpp"
#include "TwoElectronInts.hpp"
#include "AuxFunctions.hpp"
#include "GDPMInts.hpp"
#include "Moments.hpp"
#include "OneElectronInts.hpp"
#include "SymmPack.hpp"
#include "FField.hpp"
#include "putils_c.h"
using namespace std;
namespace unomol {
class RestrictedHartreeFockMPI {
public:
RestrictedHartreeFockMPI()=delete;
RestrictedHartreeFockMPI(Basis* b,
TwoElectronInts* t):basis(*b),tints(*t) {
MPI_Comm_size(MPI_COMM_WORLD,&psize);
MPI_Comm_rank(MPI_COMM_WORLD,&rank);
nshell=basis.number_of_shells();
no=basis.number_of_orbitals();
no2=no*(no+1)/2;
ncen=basis.number_of_centers();
tnshell=basis.total_number_of_shells();
tno=basis.total_number_of_orbitals();
tno2=tno*(tno+1)/2;
tncen=basis.total_number_of_centers();
nocc=basis.number_of_electrons();
if (nocc%2) {
fatal_error("Odd number of electrons in RHF");
}
nocc/=2;
maxits=basis.maximum_iterations();
eps=basis.scf_eps();
scf_accel=basis.scf_flags(1);
cflag=basis.scf_flags(0);
ediff=10.0;
pdiff=10.0;
eold=0.0;
nucrep=0.0;
energy=0.0;
energyGs=0.0;
int tnsqr=tno*tno;
Pmat=new double[tno2];
Gmat=new double[tno2];
Gbuf=new double[tno2];
if (rank==0) {
PmatGs=new double[tno2];
Pold2=new double[tno2];
Pold=new double[tno2];
Hmat=new double[tno2];
Fock=new double[tno2];
Xmat=new double[tnsqr];
Wmat=new double[tnsqr];
Cmat=new double[tnsqr];
Tmat=new double[tno2];
Smat=new double[tno2];
Evals=new double[tno];
sEvals=new double[tno];
Wrka=new double[tnsqr];
}
}
~RestrictedHartreeFockMPI() {
if (rank==0) {
delete [] Wrka;
delete [] sEvals;
delete [] Evals;
delete [] Smat;
delete [] Tmat;
delete [] Cmat;
delete [] Wmat;
delete [] Xmat;
delete [] Fock;
delete [] Hmat;
delete [] Pold;
delete [] Pold2;
delete [] PmatGs;
}
delete [] Gbuf;
delete [] Gmat;
delete [] Pmat;
}
void update() noexcept {
int i;
for (i=0; i<no2; ++i) Gmat[i] = 0.0;
for (i=0; i<no2; ++i) Gbuf[i] = 0.0;
MPI_Bcast(Pmat,no2,MPI_DOUBLE,0,MPI_COMM_WORLD);
MPI_Barrier(MPI_COMM_WORLD);
tints.formGmatrix(Pmat,Gbuf);
MPI_Reduce(Gbuf,Gmat,no2,MPI_DOUBLE,MPI_SUM,0,MPI_COMM_WORLD);
MPI_Barrier(MPI_COMM_WORLD);
if (rank!=0) {
++iteration;
return;
}
double e1 = SymmPack::TraceSymmPackProduct(Pmat,Hmat,no)*2.0;
double e2 = SymmPack::TraceSymmPackProduct(Pmat,Gmat,no);
energy = e1 + e2;
if (iteration < 2) {
std::cerr << "One Electron Energy = " << e1 << "\n";
std::cerr << "Two Electron Energy = " << e2 << "\n";
}
ediff=energy-eold;
eold=energy;
for (i=0; i<no2; ++i) Fock[i]=Hmat[i]+Gmat[i];
SymmPack::sp_trans(no,Fock,Xmat,Wrka);
SymmPack::rsp(no,Fock,Wmat,Evals,Wrka);
formCmatrix(Cmat);
if (scf_accel==1) memcpy(Pold2,Pold,sizeof(double)*no2);
memcpy(Pold,Pmat,sizeof(double)*no2);
formPmatrix(Pmat,Cmat,nocc);
pdiff=SymmPack::SymmPackDiffNorm(Pmat,Pold,no);
++iteration;
}
void dpm_update(TwoElectronInts& xints) noexcept {
int i;
for (i=0; i<no2; ++i) Gbuf[i]=0.0;
MPI_Bcast(Pmat,no2,MPI_DOUBLE,0,MPI_COMM_WORLD);
MPI_Barrier(MPI_COMM_WORLD);
xints.formGmatrix(Pmat,Gbuf);
tints.formGmatrix(Pmat,Gbuf);
MPI_Reduce(Gbuf,Gmat,no2,MPI_DOUBLE,MPI_SUM,0,MPI_COMM_WORLD);
MPI_Barrier(MPI_COMM_WORLD);
if (rank!=0) {
++iteration;
return;
}
energy=SymmPack::TraceSymmPackProduct(Pmat,Hmat,no)*2.0+
SymmPack::TraceSymmPackProduct(Pmat,Gmat,no);
ediff=energy-eold;
eold=energy;
for (i=0; i<no2; ++i) Fock[i]=Hmat[i]+Gmat[i];
SymmPack::sp_trans(no,Fock,Xmat,Wrka);
SymmPack::rsp(no,Fock,Wmat,Evals,Wrka);
formCmatrix(Cmat);
if (scf_accel==1) memcpy(Pold2,Pold,sizeof(double)*no2);
memcpy(Pold,Pmat,sizeof(double)*no2);
formPmatrix(Pmat,Cmat,nocc);
pdiff=SymmPack::SymmPackDiffNorm(Pmat,Pold,no);
++iteration;
}
void findEnergy() noexcept {
int im_done = 0;
double init_energy = 1.e300;
if (rank==0) {
nucrep=nuclear_repulsion_energy(ncen,basis.center_ptr());
OneElectronInts(basis,Smat,Tmat,Hmat);
MomentInts(basis);
OintsOutput();
formXmatrix();
if (basis.scf_flags(2)) {
FILE* in=open_file("PMATRIX.DAT");
Fread(Pmat,sizeof(double),no2,in);
fclose(in);
} else {
PmatrixGuess();
}
fprintf(stderr,"convergence based upon ");
switch (cflag) {
case 0:
fprintf(stderr,"energy\n");
break;
case 1:
fprintf(stderr,"density\n");
break;
default:
fprintf(stderr,"both energy and density\n");
break;
}
}
putils::Stopwatch timer;
timer.start();
iteration=0;
extrap=0;
eold=0.0;
update();
if (!rank) {
fprintf(stderr,"Iteration = %6d\n",iteration);
fprintf(stderr,"Energy = %25.16le\n",(eold+nucrep));
fprintf(stderr,"Delta Energy = %25.15le\n",ediff);
fprintf(stderr,"Delta Density = %25.15le\n\n",pdiff);
init_energy=energy+nucrep;
iteration=1;
}
update();
if (!rank) {
fprintf(stderr,"Iteration = %6d\n",iteration);
fprintf(stderr,"Energy = %25.16le\n",(eold+nucrep));
fprintf(stderr,"Delta Energy = %25.15le\n",ediff);
fprintf(stderr,"Delta Density = %25.15le\n\n",pdiff);
}
iteration=2;
im_done = 0;
while (iteration<maxits) {
if (!rank ) scf_converger();
update();
if ( !rank) {
if (is_converged()) im_done = 1;
fprintf(stderr,"Iteration = %6d\n",iteration);
fprintf(stderr,"Energy = %25.16le\n",(eold+nucrep));
fprintf(stderr,"Delta Energy = %25.15le\n",ediff);
fprintf(stderr,"Delta Density = %25.15le\n\n",pdiff);
}
MPI_Bcast(&im_done,1,MPI_INT,0,MPI_COMM_WORLD);
MPI_Barrier(MPI_COMM_WORLD);
if (im_done) break;
}
timer.stop();
std::cerr << "SCF time = " << timer.elapsed_time() << " s\n";
if (!rank) {
memcpy(PmatGs,Pmat,sizeof(double)*no2);
for (int j=no2; j<tno2; ++j) PmatGs[j]=0.0;
energyGs=energy+nucrep;
FILE *fp=create_file("PMATRIX.DAT");
Fwrite(Pmat,sizeof(double),no2,fp);
fclose(fp);
final_output(init_energy);
}
}
void formCmatrix(double* c) {
copy_trans(no,Wmat);
for (int i=0; i<no; ++i) {
const double *Xi=Xmat+i*no;
for (int j=0; j<no; ++j) {
const double *xp=Xi;
const double *wp=Wmat+j*no;
double sum=0.0;
for (int k=0; k<no; ++k) sum+=xp[k]*wp[k];
(*(c+i*no+j))=sum;
}
}
}
void formPmatrix(double* p,double *c,int noc) {
int ij=0;
for (int i=0; i<no; ++i) {
const double *ci=c+i*no;
for (int j=0; j<=i; ++j,++ij) {
const double *cj=c+j*no;
double sum=0.0;
for (int k=0; k<noc; ++k) sum+=ci[k]*cj[k];
p[ij]=sum;
}
}
}
void PmatrixGuess() {
for (int i=0; i<no2; ++i) Fock[i]=Hmat[i];
SymmPack::sp_trans(no,Fock,Xmat,Wrka);
SymmPack::rsp(no,Fock,Wmat,Evals,Wrka);
formCmatrix(Cmat);
formPmatrix(Pmat,Cmat,nocc);
}
void formXmatrix() {
memcpy(Fock,Smat,sizeof(double)*no2);
SymmPack::rsp(no,Fock,Wmat,Evals,Wrka);
for (int i=0; i<no; ++i) {
double f=Evals[i];
if (fabs(f)<1.e-7) {
if (f<0.0) f=-f;
}
if (f==0.0) fatal_error("Zero Eigenvalue in Overlap Matrix");
if (f<0.0) fatal_error("Negative Eigenvalue in Overlap Matrix");
sEvals[i]=1.0/sqrt(f);
}
for (int i=0; i<no; ++i) {
double *Xi=Xmat+i*no;
const double *Wi=Wmat+i*no;
for (int j=0; j<no; ++j) {
Xi[j]=Wi[j]*sEvals[j];
}
}
}
void FiniteFieldAnalysis() {
int im_done = 0;
double polnrg[3],alfpol[3];
double Emag=basis.FiniteFieldValue();
double Efield[3];
for (int ix=0; ix<3; ++ix) {
if (rank == 0) {
Efield[2]=Efield[1]=Efield[0]=0.0;
Efield[ix]=Emag;
OneElectronInts(basis,Smat,Tmat,Hmat);
FiniteFieldMatrix(basis,Hmat,Efield);
formXmatrix();
memcpy(Pmat,PmatGs,sizeof(double)*no2);
extrap=0;
eold=0.0;
}
iteration=0;
update();
if (!rank) {
double init_energy=energy+nucrep;
}
while (iteration<maxits) {
if (!rank) scf_converger();
update();
if (!rank) {
if (is_converged()) im_done=1;
}
MPI_Barrier(MPI_COMM_WORLD);
MPI_Bcast(&im_done,1,MPI_INT,0,MPI_COMM_WORLD);
if (im_done) break;
}
if (rank) continue;
polnrg[ix]=energy+nucrep-energyGs;
alfpol[ix]= -polnrg[ix]*2.0/Emag/Emag;
}
if (rank) return;
FILE *out=create_file("finitefield.out");
fprintf(out," Unomol Finite Field Analysis\n");
fprintf(out," Electric field magnitude = %20.12le\n",Emag);
fprintf(out," alfa pol energy\n");
fprintf(out," x %20.12le %20.12le\n",alfpol[0],polnrg[0]);
fprintf(out," y %20.12le %20.12le\n",alfpol[1],polnrg[1]);
fprintf(out," z %20.12le %20.12le\n",alfpol[2],polnrg[2]);
fclose(out);
}
double nuclear_repulsion_energy(int ncen,
const Center* center) {
double sum=0.0;
double q1,q2,r12;
const double *r1,*r2;
for (int i=0; i<ncen; ++i) {
q1=(center+i)->charge();
r1=(center+i)->r_vec();
for (int j=i+1; j<ncen; ++j) {
q2=(center+j)->charge();
r2=(center+j)->r_vec();
r12=sqrt(dist_sqr(r1,r2));
sum+=q1*q2/r12;
}
}
return sum;
}
void findPolarizationPotential() {
double px,py,pz;
int rank;
char buffer[128];
MPI_Comm_rank(MPI_COMM_WORLD,&rank);
sprintf(buffer,"XINTS_%04d.DAT",rank);
std::string xstr(buffer);
int sshell=nshell;
nshell=tnshell;
no=tno;
no2=tno2;
ncen=tncen;
int pcen=basis.skip_center();
int npts;
basis.dpm_augment();
eps=1.e-12;
////////////////////////////////////////////////////////
// start calculation
std::ifstream in("pos.grid.dat");
in >> npts;
in >> px;
in >> py;
in >> pz;
basis.SetCenterPosition(px,py,pz,pcen);
if (!rank ) nucrep=nuclear_repulsion_energy(ncen,
basis.center_ptr());
TwoElectronInts xints(basis,sshell,xstr);
FILE *vout;
FILE *sout;
if (!rank) {
OneElectronInts(basis,Smat,Tmat,Hmat);
GDPMInts(basis,Hmat);
OintsOutput();
formXmatrix();
memcpy(Pmat,PmatGs,sizeof(double)*no2);
vout = create_file("vpol.out");
sout = create_file("spol.out");
}
int im_done=0;
iteration=0;
extrap=0;
eold=0.0;
dpm_update(xints);
double init_energy;
if (rank==0) init_energy = energy+nucrep;
while (iteration<maxits) {
if (!rank) scf_converger();
update();
if (!rank) {
if (is_converged()) im_done=1;
}
MPI_Barrier(MPI_COMM_WORLD);
MPI_Bcast(&im_done,1,MPI_INT,0,MPI_COMM_WORLD);
if (im_done) break;
}
if (!rank) {
double final_energy=energy+nucrep;
double vpol=final_energy-init_energy;
double vstat=init_energy-energyGs+nucrep;
double r2=px*px+py*py+pz*pz;
double alfa= -2.0*vpol*r2*r2;
FILE *vout = create_file("vpol.out");
FILE *sout = create_file("spol.out");
fprintf(vout,"%15.10lf %15.10lf %15.10lf %25.15le %25.15le\n",px,py,pz,
vpol,alfa);
fflush(vout);
fprintf(sout,"%3d %20.10le %20.10le %20.10le %20.10le %25.15le\n",
0,energyGs,init_energy,final_energy,vstat,ediff);
fflush(sout);
}
for (int i=1; i<npts; ++i) {
in >> px;
in >> py;
in >> pz;
basis.SetCenterPosition(px,py,pz,pcen);
if (!rank) {
nucrep=nuclear_repulsion_energy(basis.number_of_centers(),
basis.center_ptr());
}
xints.recalculate(basis);
if (!rank) {
OneElectronInts(basis,Smat,Tmat,Hmat);
GDPMInts(basis,Hmat);
formXmatrix();
memcpy(Pmat,PmatGs,sizeof(double)*no2);
iteration=0;
extrap=0;
eold=0.0;
}
im_done=0;
dpm_update(xints);
double init_energy=energy+nucrep;
while (iteration<maxits) {
MPI_Barrier(MPI_COMM_WORLD);
MPI_Bcast(&im_done,1,MPI_INT,0,MPI_COMM_WORLD);
if (im_done) break;
if (!rank) scf_converger();
update();
if (!rank) {
if (is_converged()) im_done=1;
}
}
if (rank) continue;
double final_energy=energy+nucrep;
double vpol=final_energy-init_energy;
double vstat=init_energy-energyGs;
double r2=px*px+py*py+pz*pz;
double alfa= -2.0*vpol*(r2*r2);
fprintf(vout,"%15.10lf %15.10lf %15.10lf %25.15le %25.15le\n",px,py,pz,
vpol,alfa);
fflush(vout);
fprintf(sout,"%3d %20.10le %20.10le %20.10le %20.10le %25.15le\n",
i,energyGs,init_energy,final_energy,vstat,ediff);
fflush(sout);
}
in.close();
if (rank) return;
fclose(vout);
fclose(sout);
}
bool is_converged() {
switch (cflag) {
case 0:
if (ediff<eps) return true;
return false;
case 1:
if (pdiff<eps) return true;
return false;
default:
if (pdiff<eps && ediff<eps) return true;
return false;
}
}
void final_output(double init_energy) {
if (rank) return;
FILE *out=create_file("short.gs.out");
fprintf(out,"%25.16le\n",init_energy);
fprintf(out,"%25.16le\n",energy+nucrep);
fprintf(out,"%25.16le\n",ediff);
fclose(out);
out=create_file("scfout.gs.out");
double trace_t=2.0*SymmPack::TraceSymmPackProduct(Pmat,Tmat,no);
double virial=fabs((energy+nucrep-trace_t)/(trace_t)/2.0);
if (maxits<=iteration) fprintf(out,"WARNING CONVERGENCE _NOT_ REACHED!\n");
fprintf(out,"Final Iteration = %12u\n",iteration);
fprintf(out,"Hartree Fock Energy = %25.15le Hartree\n",energy+nucrep);
fprintf(out,"Electronic Energy = %25.15le Hartree\n",energy);
fprintf(out,"Nuclear Rep. Energy = %25.15le Hartree\n",nucrep);
fprintf(out,"Kinetic Energy = %25.15le Hartree\n",trace_t);
fprintf(out,"Difference in Final Energies = %25.16le Hartree\n",ediff);
fprintf(out,"Pmatrix diff norm = %25.16le\n",pdiff);
fprintf(out,"virial = %25.16le\n",virial);
fprintf(out,"xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx\n");
fprintf(out," Orbital Energies\n");
fprintf(out,"Orbital Energy Occupancy\n");
for (int i=0; i<nocc; i++) {
fprintf(out,"%7u %25.16le %12u\n",i+1,Evals[i],2);
}
for (int i=nocc; i<no; i++) {
fprintf(out,"%7u %25.16le %12u\n",i+1,Evals[i],0);
}
fprintf(out,"xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx\n");
PopulationAnalysis(out);
if (basis.prt_flags(0)) {
fprintf(out,"xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx\n");
fprintf(out," Fock Eigenvectors\n");
fprintf(out,"\n");
for (int i=0; i<no; ++i) {
int occup=(i<nocc)?2:0;
fprintf(out,"Column %5d Occupancy= %2d EigenEnergy= %25.15le\n",i,
occup,Evals[i]);
int nex=no-4*no/4;
int end=4*(no/4);
const double *Cm=Cmat+i;
for (int j=0; j<no; j+=4) {
fprintf(out,"%18.10le %18.10le %18.10le %18.10le\n",
(*Cm),(*(Cm+no)),(*(Cm+2*no)),(*(Cm+3*no)));
Cm+=4*no;
}
for (int j=end; j<no; ++j) {
fprintf(out,"%18.10le ",*Cm);
Cm+=no;
}
}
}
fclose(out);
AnalyzeMoments(Pmat,basis.center_ptr(),ncen,no2);
};
void OintsOutput() {
if (rank) return;
FILE* out=create_file("intsout.out");
fprintf(out," UnoMol alpha version \n");
fprintf(out," If you are using this for serious research you are insane!\n");
fprintf(out,"\n");
fprintf(stderr,"Using ");
switch (scf_accel) {
case 0:
fprintf(stderr,"Simple Averaging scf\n");
break;
case 1:
fprintf(stderr,"Anderson Averaging scf\n");
break;
}
fprintf(out,"Number of Shells = %12u\n",nshell);
fprintf(out,"Number of Orbitals = %12u\n",no);
fprintf(out,"Number of Centers = %12u\n",ncen);
fprintf(out,"Max L value = %12u\n",basis.maxLvalue());
fprintf(out,"Max SCF Iterations = %12u\n",maxits);
fprintf(out,"Number of Electrons= %12u\n",nocc*2);
fprintf(out," Centers \n");
fprintf(out,"Charge Position(x,y,z in bohr)\n");
const Center *center=basis.center_ptr();
const Shell* shell=basis.shell_ptr();
for (int i=0; i<ncen; ++i) {
const double* rx;
double qx=(center+i)->charge();
rx=(center+i)->r_vec();
fprintf(out,"%15.10lf %15.10lf %15.10lf %15.10lf\n",
qx,rx[0],rx[1],rx[2]);
}
fprintf(out,"\n");
fprintf(out," Shells\n");
for (int i=0; i<nshell; ++i) {
int npr=(shell+i)->number_of_prims();
int lsh=(shell+i)->Lvalue();
int cen=(shell+i)->center();
const double* al=(shell+i)->alf_ptr();
const double* co=(shell+i)->cof_ptr();
fprintf(out,"%3d %3d %3d\n",npr,lsh,cen);
for (int j=0; j<npr; ++j)
fprintf(out," %20.10lf %20.10lf\n",al[j],co[j]);
}
fprintf(out,"\n");
fprintf(out,"Overlap Matrix \n");
int ij=0;
for (int i=0; i<no; ++i) {
for (int j=0; j<=i; ++j) {
fprintf(out,"%7u %7u %24.16le\n",i,j,Smat[ij]);
++ij;
}
}
fprintf(out,"\n");
fprintf(out,"Kinetic Energy Matrix \n");
ij=0;
for (int i=0; i<no; ++i) {
for (int j=0; j<=i; ++j) {
fprintf(out,"%7u %7u %24.16le\n",i,j,Tmat[ij]);
++ij;
}
}
fprintf(out,"\n");
fprintf(out,"Core Hamiltonian Matrix \n");
ij=0;
for (int i=0; i<no; ++i) {
for (int j=0; j<=i; ++j) {
fprintf(out,"%7u %7u %24.16le\n",i,j,Hmat[ij]);
++ij;
}
}
fclose(out);
}
void
scf_converger() {
int i;
double p00,p11,p01,beta,betam1;
if (ediff < 0.0) {
for (i=0;i<no2;++i) {
Pold2[i] = Pold[i];
Pold[i] = Pmat[i];
}
return;
}
if (scf_accel==1 && extrap) {
p00=p11=p01=0.0;
for (i=0; i<no2; ++i) {
double s0=Pmat[i]-Pold[i];
double s1=Pold[i]-Pold2[i];
p00+=s0*s0;
p11+=s1*s1;
p01+=s0*s1;
}
beta=(p00-p01)/(p00-2.0*p01+p11);
if (beta<0.001) beta=0.001;
if (beta>0.500) beta=0.5;
betam1=1.0-beta;
for (i=0; i<no2; ++i) {
Pold2[i]=Pold[i];
Pold[i]=Pmat[i];
Pmat[i]=Pold[i]*beta+Pold2[i]*betam1;
}
} else {
for (int i=0; i<no2; ++i) {
Pmat[i]=(Pmat[i]+Pold[i])*0.5;
}
}
}
void PopulationAnalysis(FILE *out) {
if (rank) return;
const Center *center=basis.center_ptr();
int ncen=basis.number_of_centers();
double *Overlap=new double[no*no];
double *NetChg=new double[ncen];
for (int i=0; i<no; ++i) {
int ii=i*(i+1)/2;
for (int j=0; j<=i; ++j) {
int ik=ii;
int jk=j*(j+1)/2;
double sum=0.0;
for (int k=0; k<=j; ++ik,++jk,++k) {
sum+=Pmat[ik]*Smat[jk];
}
--jk;
for (int k=j+1; k<=i; ++ik,++k) {
jk=jk+k;
sum+=Pmat[ik]*Smat[jk];
}
--ik;
for (int k=i+1; k<no; ++k) {
jk=jk+k;
ik=ik+k;
sum+=Pmat[ik]*Smat[jk];
}
Overlap[i*no+j]=(sum+sum);
}
for (int j=i+1; j<no; ++j) {
int ik=ii;
int jk=j*(j+1)/2;
double sum=0.0;
for (int k=0; k<=i; ++ik,++jk,++k) {
sum+=Pmat[ik]*Smat[jk];
}
--ik;
for (int k=i+1; k<=j; ++jk,++k) {
ik=ik+k;
sum+=Pmat[ik]*Smat[jk];
}
--jk;
for (int k=j+1; k<no; ++k) {
ik=ik+k;
jk=jk+k;
sum+=Pmat[ik]*Smat[jk];
}
Overlap[i*no+j]=(sum+sum);
}
}
for (int i=0; i<ncen; ++i) {
NetChg[i]=(center+i)->charge();
}
const Shell* shell=basis.shell_ptr();
const AuxFunctions& aux(*basis.auxfun_ptr());
int ir=0;
for (int i=0; i<nshell; ++i) {
int lv=(shell+i)->Lvalue();
int cn=(shell+i)->center();
int nls=aux.number_of_lstates(lv);
for (int ils=0; ils<nls; ++ils) {
NetChg[cn]-=Overlap[ir*no+ir];
++ir;
}
}
fprintf(out,"xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx\n");
fprintf(out," Mulliken Populations \n");
fprintf(out,"Orbital Net Population\n");
for (int i=0; i<no; ++i) {
fprintf(out,"%7u %25.16le\n",i+1,Overlap[i*no+i]);
}
fprintf(out,"xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx\n");
fprintf(out,"Mulliken Atomic Charges \n");
fprintf(out,"Orbital Nuclear Charge Net Charge \n");
for (int i=0; i<ncen; ++i) {
double qc=(center+i)->charge();
fprintf(out,"%7u %15.10lf %15.10lf \n",i+1,qc,NetChg[i]);
}
if (basis.prt_flags(2)) {
FILE* pout=create_file("overlaps.out");
fprintf(pout," MULLIKEN OVERLAP POPULATIONS\n");
fprintf(pout," i j value \n");
for (int i=0; i<no; ++i) {
for (int j=0; j<=i; ++j) {
fprintf(pout,"%5d %5d %24.16le\n",i,j,Overlap[i*no+j]);
}
}
fclose(pout);
}
delete [] NetChg;
delete [] Overlap;
}
private:
Basis& basis;
TwoElectronInts& tints;
double eps,ediff,pdiff,eold,nucrep,energy;
double energyGs;
double *PmatGs;
double *Pold2;
double *Pold;
double *Pmat;
double *Gmat;
double *Gbuf;
double *Hmat;
double *Fock;
double *Xmat;
double *Wmat;
double *Cmat;
double *Tmat;
double *Smat;
double *Evals;
double *sEvals;
double *Wrka;
int maxits,iteration,extrap;
int no,no2,ncen,nshell,nocc;
int tno,tno2,tncen,tnshell,scf_accel;
int cflag,rank,im_done,psize;
};
}
#endif