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#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include "openmx_common.h"
#include "exx.h"
#include "exx_debug.h"
#include "exx_log.h"
void EXX_Debug_Copy_DM(
int MaxN,
double *****CDM,
EXX_t *exx,
dcomplex ****exx_CDM,
int symbrk
)
{
int spin, i, j, myrank, nproc, iproc, ib;
int GA_AN, GB_AN, MA_AN, LB_AN;
int iep, nep, iatm, nb, nb1, nb2, nbmax;
const int *ep_atom1, *ep_atom2;
double dm1, dm2, diff;
double w, du, dd;
int nbuf;
double *buffer;
MPI_Comm comm;
nep = EXX_Number_of_EP(exx);
ep_atom1 = EXX_Array_EP_Atom1(exx);
ep_atom2 = EXX_Array_EP_Atom2(exx);
/* MPI information */
comm = g_exx_mpicomm;
MPI_Comm_rank(comm, &myrank);
MPI_Comm_size(comm, &nproc);
/* max number of basis */
nbmax = 0;
for (i=1; i<=atomnum; i++) {
nb = Spe_Total_CNO[WhatSpecies[i]];
if (nb>nbmax) { nbmax=nb; }
}
/* allocate buffer */
nbuf = nep*nbmax*nbmax;
buffer = (double*)malloc(sizeof(double)*nbuf);
for (spin=0; spin<=SpinP_switch; spin++){
/* clear buffer */
for (i=0; i<nbuf; i++) { buffer[i] = 0.0; }
/* copy DM to buffer */
for (iep=0; iep<nep; iep++) {
GA_AN = ep_atom1[iep]+1;
GB_AN = ep_atom2[iep]+1;
nb1 = Spe_Total_CNO[WhatSpecies[GA_AN]];
nb2 = Spe_Total_CNO[WhatSpecies[GB_AN]];
/* find MA_AN */
for (MA_AN=1; MA_AN<=Matomnum; MA_AN++) {
if (GA_AN==M2G[MA_AN]) { break; }
}
if (GA_AN != M2G[MA_AN]) { continue; }
/* find LB_AN */
for (LB_AN=0; LB_AN<=FNAN[GA_AN]; LB_AN++){
if (GB_AN==natn[GA_AN][LB_AN]) { break; }
}
if (GB_AN!=natn[GA_AN][LB_AN]) { continue; }
for (i=0; i<nb1; i++){
for (j=0; j<nb2; j++){
ib = iep*nbmax*nbmax + i*nbmax + j;
buffer[ib] = CDM[spin][MA_AN][LB_AN][i][j];
}
}
} /* loop of iep */
/* all-to-all communication */
MPI_Allreduce(buffer, buffer, nbuf, MPI_DOUBLE, MPI_SUM, comm);
/* copy buffer to EXX-DM */
for (iep=0; iep<nep; iep++) {
GA_AN = ep_atom1[iep]+1;
GB_AN = ep_atom2[iep]+1;
nb1 = Spe_Total_CNO[WhatSpecies[GA_AN]];
nb2 = Spe_Total_CNO[WhatSpecies[GB_AN]];
/* symmetry breaking factor */
if (SpinP_switch==1 && symbrk) {
du = InitN_USpin[GA_AN]+ InitN_USpin[GB_AN];
dd = InitN_DSpin[GA_AN]+ InitN_DSpin[GB_AN];
w = (spin==0) ? (2.0*du/(dd + du)) : (2.0*dd/(dd+du));
} else {
w = 1.0;
}
for (i=0; i<nb1; i++){
for (j=0; j<nb2; j++){
ib = iep*nbmax*nbmax + i*nbmax + j;
exx_CDM[spin][iep][i][j].r = w*buffer[ib];
exx_CDM[spin][iep][i][j].i = 0.0;
}
}
} /* loop of iep */
} /* loop of spin */
free(buffer);
}
void EXX_Initial_DM(
EXX_t *exx,
dcomplex ****exx_CDM
)
{
int i, iep, nep, GA_AN, GB_AN, nb, spin;
double den;
const int *ep_atom1, *ep_atom2;
nep = EXX_Number_of_EP(exx);
ep_atom1 = EXX_Array_EP_Atom1(exx);
ep_atom2 = EXX_Array_EP_Atom2(exx);
for (iep=0; iep<nep; iep++) {
GA_AN = ep_atom1[iep]+1;
GB_AN = ep_atom2[iep]+1;
if (GA_AN != GB_AN) { continue; }
nb = Spe_Total_CNO[WhatSpecies[GA_AN]];
den = InitN_USpin[GA_AN]/nb;
for (i=0; i<nb; i++){
exx_CDM[spin][iep][i][i].r = den;
exx_CDM[spin][iep][i][i].i = 0.0;
}
if (0<SpinP_switch) {
den = InitN_DSpin[GA_AN]/nb;
for (i=0; i<nb; i++){
exx_CDM[spin][iep][i][i].r = den;
exx_CDM[spin][iep][i][i].i = 0.0;
}
}
} /* loop of iep */
}
#if 0
static find_ep(EXX_t *exx, int iatm1, int iatm2, int Rx, int Ry, int Rz)
{
int nep, iep, nshell, ncd, ia1, ia2, icell, ix, iy, iz;
const int *ep_atom1, *ep_atom2, *ep_cell;
nep = EXX_Number_of_EP(exx);
nshell = EXX_Number_of_EP_Shells(exx);
ncd = 2*nshell+1;
ep_atom1 = EXX_Array_EP_Atom1(exx);
ep_atom2 = EXX_Array_EP_Atom2(exx);
ep_cell = EXX_Array_EP_Cell(exx);
for (iep=0; iep<nep; iep++) {
ia1 = ep_atom1[iep];
ia1 = ep_atom2[iep];
icell = ep_cell[iep];
ix = icell%ncd - nshell;
iy = (icell/ncd)%ncd - nshell;
iz = (icell/ncd/ncd)%ncd - nshell;
if (ia1==iatm1 && ia2== iatm2
&& ix==Rx && iy==Ry && iz==Rz) { return iep; }
}
return -1;
}
#endif
void EXX_Debug_Check_DM(
EXX_t *exx,
dcomplex ****exx_DM,
double *****DM
)
{
int i, j, spin, MA_AN, GA_AN, Anum, LB_AN, GB_AN;
int nb1, nb2;
int ia1, ia2, l1, l2, l3, iep, Rn;
double err, maxerr, x, y;
maxerr = 0.0;
for (spin=0; spin<=SpinP_switch; spin++){
for (MA_AN=1; MA_AN<=Matomnum; MA_AN++){
GA_AN = M2G[MA_AN];
nb1 = Spe_Total_CNO[WhatSpecies[GA_AN]];
for (LB_AN=0; LB_AN<=FNAN[GA_AN]; LB_AN++){
GB_AN = natn[GA_AN][LB_AN];
nb2 = Spe_Total_CNO[WhatSpecies[GB_AN]];
Rn = ncn[GA_AN][LB_AN];
l1 = atv_ijk[Rn][1];
l2 = atv_ijk[Rn][2];
l3 = atv_ijk[Rn][3];
/*iep = find_ep(exx, GA_AN-1, GB_AN-1, l1, l2, l3);*/
iep = EXX_Find_EP(exx, GA_AN-1, GB_AN-1, l1, l2, l3);
if (-1==iep) { EXX_ERROR("iep not found"); }
for (i=0; i<nb1; i++){
for (j=0; j<nb2; j++){
x = DM[spin][MA_AN][LB_AN][i][j];
y = exx_DM[spin][iep][i][j].r;
err = fabs(x-y);
if (err>1e-8) {
EXX_WARN("err too large");
fprintf(stderr, " DM= %20.12f\n",
DM[spin][MA_AN][LB_AN][i][j]);
fprintf(stderr, " XDM= %20.12f %20.12f\n",
exx_DM[spin][iep][i][j].r, exx_DM[spin][iep][i][j].i);
}
if (err>maxerr) { maxerr = err; }
}
}
} /* loop of LB_AN */
} /* loop of MA_AN */
} /* loop of spin */
if (maxerr < 1e-10) {
fprintf(stderr, "DM-Check passed (maxerr=%20.12f)\n", maxerr);
} else {
fprintf(stderr, "DM-Check failed (maxerr=%20.12f)\n", maxerr);
}
}
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