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/**********************************************************************
Make_ESM.c:
Make_ESM.c is a subroutine to make an exchange splitting matrix
which is used for evaluation of exchange coupling constants.
This calculation is valid for collinear spin polarized case.
Log of Make_ESM.c:
22/Jan/2004 Released by T.Ozaki
***********************************************************************/
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include <time.h>
#include "openmx_common.h"
#ifdef nompi
#include "mimic_mpi.h"
#else
#include "mpi.h"
#endif
void Make_ESM()
{
double time0;
int Mc_AN,Gc_AN,Mh_AN,h_AN,Gh_AN;
int q_AN,Gq_AN,Mq_AN,Rnq,Qwan,Nq;
int i,j,k,Cwan,Hwan,NO0,NO1;
int Rnh,Rnk,spin,N,NumC[4];
int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1;
int Nc,GNc,GRc,Nog,Nh,MN,XC_P_switch;
int calc_on,ESM_Lc_AN,tno0,tno1,num;
int *ESM_size;
double x,y,z,dx,dy,dz,fw;
double bc,dv,r,theta,phi,sum,tmp0;
double xo,yo,zo,S_coordinate[3];
double Cxyz[4];
double **ChiV0;
double *FuzzyW;
double TStime,TEtime;
double *tmp_array0;
double *tmp_array1;
int numprocs,myid,tag=999,ID;
MPI_Status stat;
MPI_Request request;
MPI_Comm_size(mpi_comm_level1,&numprocs);
MPI_Comm_rank(mpi_comm_level1,&myid);
dtime(&TStime);
if (myid==Host_ID) printf("<Make_ESM> calculate exchange splitting matrices\n");
/****************************************************
allocation of arrays:
double ChiV0[List_YOUSO[7]][List_YOUSO[11]];
double FuzzyW[List_YOUSO[11]];
int ESM_size[Num_ESM];
****************************************************/
ChiV0 = (double**)malloc(sizeof(double*)*List_YOUSO[7]);
for (j=0; j<List_YOUSO[7]; j++){
ChiV0[j] = (double*)malloc(sizeof(double)*List_YOUSO[11]);
}
FuzzyW = (double*)malloc(sizeof(double)*List_YOUSO[11]);
ESM_size = (int*)malloc(sizeof(int)*Num_ESM);
/****************************************************
global allocation of arrays:
double ESM[Num_ESM][FNAN][FNAN][tno0][tno1]
****************************************************/
ESM = (double*****)malloc(sizeof(double****)*Num_ESM);
for (k=0; k<Num_ESM; k++){
ESM_size[k] = 0;
Gc_AN = ESM_Atoms[k];
ESM[k] = (double****)malloc(sizeof(double***)*(FNAN[Gc_AN]+1));
for (h_AN=0; h_AN<=FNAN[Gc_AN]; h_AN++){
Gh_AN = natn[Gc_AN][h_AN];
Hwan = WhatSpecies[Gh_AN];
tno0 = Spe_Total_CNO[Hwan];
ESM[k][h_AN] = (double***)malloc(sizeof(double**)*(FNAN[Gc_AN]+1));
for (q_AN=0; q_AN<=FNAN[Gc_AN]; q_AN++){
Gq_AN = natn[Gc_AN][q_AN];
Qwan = WhatSpecies[Gq_AN];
tno1 = Spe_Total_CNO[Qwan];
ESM[k][h_AN][q_AN] = (double**)malloc(sizeof(double*)*tno0);
for (i=0; i<tno0; i++){
ESM[k][h_AN][q_AN][i] = (double*)malloc(sizeof(double)*tno1);
}
ESM_size[k] += tno0*tno1;
}
}
}
/*
if (Cnt_kind==1) {
Contract_Hamiltonian( H, CntH, OLP, CntOLP );
if (SO_switch==1) Contract_iHNL(iHNL,iCntHNL);
}
*/
/*****************************************************
calculation of matrix elements for dVH + Vxc + VNA
*****************************************************/
/* for fuzzy cell */
for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){
Gc_AN = M2G[Mc_AN];
Cwan = WhatSpecies[Gc_AN];
/* check a list of ESM_Atoms */
calc_on = 0;
k = 0;
do {
if (Gc_AN==ESM_Atoms[k]){
calc_on = 1;
ESM_Lc_AN = k;
}
k++;
} while(calc_on==0 && k<Num_ESM);
if (calc_on==1){
/* calculate fuzzy weight */
for (Nog=0; Nog<NumOLG[Mc_AN][0]; Nog++){
GNc = GListTAtoms0[Mc_AN][0][Nog];
GRc = GListTCells0[Mc_AN][0][Nog];
Get_Grid_XYZ(GNc,Cxyz);
x = Cxyz[1] + atv[GRc][1];
y = Cxyz[2] + atv[GRc][2];
z = Cxyz[3] + atv[GRc][3];
Nc = GListTAtoms1[Mc_AN][0][Nog];
FuzzyW[Nc] = Fuzzy_Weight(Gc_AN,0,x,y,z);
}
/* for the first orbital */
for (h_AN=0; h_AN<=FNAN[Gc_AN]; h_AN++){
Gh_AN = natn[Gc_AN][h_AN];
Mh_AN = F_G2M[Gh_AN];
Rnh = ncn[Gc_AN][h_AN];
Hwan = WhatSpecies[Gh_AN];
NO0 = Spe_Total_CNO[Hwan];
/* multiply orbitals of Mh_AN by splitting potential on site Mc_AN */
for (i=0; i<NO0; i++){
for (Nc=0; Nc<GridN_Atom[Gc_AN]; Nc++){
ChiV0[i][Nc] = 0.0;
}
}
for (Nog=0; Nog<NumOLG[Mc_AN][h_AN]; Nog++){
Nc = GListTAtoms1[Mc_AN][h_AN][Nog];
Nh = GListTAtoms2[Mc_AN][h_AN][Nog];
MN = GListTAtoms3[Mc_AN][h_AN][Nog];
for (i=0; i<NO0; i++){
ChiV0[i][Nc] = Orbs_Grid[Mh_AN][i][Nh]*FuzzyW[Nc]*
(Vpot_Grid[0][MN]-Vpot_Grid[1][MN]);
/*
ChiV0[i][Nc] = Orbs_Grid[Mh_AN][i][Nh]*
(Vpot_Grid[0][MN]-Vpot_Grid[1][MN]);
*/
}
}
/* for the second orbital */
for (q_AN=0; q_AN<=FNAN[Gc_AN]; q_AN++){
Gq_AN = natn[Gc_AN][q_AN];
Mq_AN = F_G2M[Gq_AN];
Rnq = ncn[Gc_AN][q_AN];
Qwan = WhatSpecies[Gq_AN];
NO1 = Spe_Total_CNO[Qwan];
/*
printf("Mc_AN h_AN q_AN %2d %2d %2d\n",Mc_AN,h_AN,q_AN);
*/
for (i=0; i<NO0; i++){
for (j=0; j<NO1; j++){
sum = 0.0;
for (Nog=0; Nog<NumOLG[Mc_AN][q_AN]; Nog++){
Nc = GListTAtoms1[Mc_AN][q_AN][Nog];
Nq = GListTAtoms2[Mc_AN][q_AN][Nog];
sum += ChiV0[i][Nc]*Orbs_Grid[Mq_AN][j][Nq];
}
/*
printf("%10.6f ",sum*GridVol);
*/
ESM[ESM_Lc_AN][h_AN][q_AN][i][j] = sum*GridVol;
}
/*
printf("\n");
*/
}
}
}
}
}
/****************************************************
MPI ESM
****************************************************/
for (k=0; k<Num_ESM; k++){
Gc_AN = ESM_Atoms[k];
tmp_array0 = (double*)malloc(sizeof(double)*ESM_size[k]);
tmp_array1 = (double*)malloc(sizeof(double)*ESM_size[k]);
if (G2ID[Gc_AN]!=Host_ID){
/* send */
num = -1;
for (h_AN=0; h_AN<=FNAN[Gc_AN]; h_AN++){
Gh_AN = natn[Gc_AN][h_AN];
Mh_AN = F_G2M[Gh_AN];
Rnh = ncn[Gc_AN][h_AN];
Hwan = WhatSpecies[Gh_AN];
NO0 = Spe_Total_CNO[Hwan];
for (q_AN=0; q_AN<=FNAN[Gc_AN]; q_AN++){
Gq_AN = natn[Gc_AN][q_AN];
Mq_AN = F_G2M[Gq_AN];
Rnq = ncn[Gc_AN][q_AN];
Qwan = WhatSpecies[Gq_AN];
NO1 = Spe_Total_CNO[Qwan];
for (i=0; i<NO0; i++){
for (j=0; j<NO1; j++){
num++;
tmp_array0[num] = ESM[k][h_AN][q_AN][i][j];
}
}
}
}
/* MPI_Isend */
MPI_Isend(&tmp_array0[0], ESM_size[k], MPI_DOUBLE, Host_ID,
tag, mpi_comm_level1, &request);
MPI_Wait(&request,&stat);
/* receive */
if (myid==Host_ID){
/* MPI_Recv */
MPI_Recv(&tmp_array1[0], ESM_size[k], MPI_DOUBLE,
G2ID[Gc_AN], tag, mpi_comm_level1, &stat);
num = -1;
for (h_AN=0; h_AN<=FNAN[Gc_AN]; h_AN++){
Gh_AN = natn[Gc_AN][h_AN];
Mh_AN = F_G2M[Gh_AN];
Rnh = ncn[Gc_AN][h_AN];
Hwan = WhatSpecies[Gh_AN];
NO0 = Spe_Total_CNO[Hwan];
for (q_AN=0; q_AN<=FNAN[Gc_AN]; q_AN++){
Gq_AN = natn[Gc_AN][q_AN];
Mq_AN = F_G2M[Gq_AN];
Rnq = ncn[Gc_AN][q_AN];
Qwan = WhatSpecies[Gq_AN];
NO1 = Spe_Total_CNO[Qwan];
for (i=0; i<NO0; i++){
for (j=0; j<NO1; j++){
num++;
ESM[k][h_AN][q_AN][i][j] = tmp_array1[num];
}
}
}
}
}
}
free(tmp_array0);
free(tmp_array1);
}
/****************************************************
freeing of arrays:
double ChiV0[List_YOUSO[7]][List_YOUSO[11]];
int ESM_size[Num_ESM];
****************************************************/
for (j=0; j<List_YOUSO[7]; j++){
free(ChiV0[j]);
}
free(ChiV0);
free(FuzzyW);
free(ESM_size);
/* for time */
dtime(&TEtime);
time0 = TEtime - TStime;
}
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