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/**********************************************************************
Set_Initial_DM.c:
Set_Initial_DM.c is a subroutine to set an initial density matrix.
Log of Set_Initial_DM.c:
7/Feb./2012 Released by T.Ozaki
***********************************************************************/
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <math.h>
#include <time.h>
#include "openmx_common.h"
#include "mpi.h"
#include <omp.h>
#define measure_time 0
double Set_Initial_DM(double *****CDM, double *****H)
{
int i,j,spin,spinmax,po,loopN;
int Mc_AN,Gc_AN,h_AN,Gh_AN,Cwan,Hwan;
double cp,cp_min,cp_max,ns,tns,dn,ff,x,TZ;
double spin_degeneracy;
double TStime,TEtime,time0;
int myid,numprocs;
MPI_Comm_size(mpi_comm_level1,&numprocs);
MPI_Comm_rank(mpi_comm_level1,&myid);
/* measure TStime */
MPI_Barrier(mpi_comm_level1);
dtime(&TStime);
/* initialize CDM */
for (spin=0; spin<=SpinP_switch; spin++){
for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){
Gc_AN = M2G[Mc_AN];
Cwan = WhatSpecies[Gc_AN];
for (h_AN=0; h_AN<=FNAN[Gc_AN]; h_AN++){
Gh_AN = natn[Gc_AN][h_AN];
Hwan = WhatSpecies[Gh_AN];
for (i=0; i<Spe_Total_NO[Cwan]; i++){
for (j=0; j<Spe_Total_NO[Hwan]; j++){
CDM[spin][Mc_AN][h_AN][i][j] = 0.0;
}
}
}
}
}
/* set diagonal terms of CDM */
if (SpinP_switch==0){
spinmax = 0;
spin_degeneracy = 2.0;
}
else if (SpinP_switch==1){
spinmax = 1;
spin_degeneracy = 1.0;
}
else if (SpinP_switch==3){
spinmax = 1;
spin_degeneracy = 1.0;
}
TZ = 0.0;
for (i=1; i<=atomnum; i++){
Cwan = WhatSpecies[i];
TZ = TZ + Spe_Core_Charge[Cwan];
}
/* CDM[0] and CDM[1] */
cp_max = 30.0;
cp_min = -30.0;
loopN = 0;
po = 0;
do {
cp = 0.50*(cp_max + cp_min);
ns = 0.0;
for (spin=0; spin<=spinmax; spin++){
for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){
Gc_AN = M2G[Mc_AN];
Cwan = WhatSpecies[Gc_AN];
for (i=0; i<Spe_Total_NO[Cwan]; i++){
x = (H[spin][Mc_AN][0][i][i] - cp)*Beta;
ff = 1.0/(1.0 + exp(x));
CDM[spin][Mc_AN][0][i][i] = ff;
ns += spin_degeneracy*ff;
}
/*
for (i=0; i<Spe_Total_NO[Cwan]; i++){
printf("Gc_AN=%2d i=%2d CDM=%15.12f\n",Gc_AN,i,CDM[spin][Mc_AN][0][i][i]);
}
*/
} /* Mc_AN */
} /* spin */
MPI_Allreduce(&ns, &tns, 1, MPI_DOUBLE, MPI_SUM, mpi_comm_level1);
dn = TZ - tns - system_charge;
if (0.0<=dn) cp_min = cp;
else cp_max = cp;
if (fabs(dn)<1.0e-12) po = 1;
printf("loopN=%3d cp=%15.12f TZ=%15.12f dn=%15.12f\n",loopN,cp,TZ,dn);
loopN++;
} while (po==0 && loopN<1000);
/* CDM[2] */
if (SpinP_switch==3){
}
/* calculate time0 */
MPI_Barrier(mpi_comm_level1);
dtime(&TEtime);
time0 = TEtime - TStime;
return time0;
}
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