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/**********************************************************************
Hamiltonian_Cluster_SO.c:
Hamiltonian_Cluster_SO.c is a subroutine to make a Hamiltonian
matrix in spin-collinear with spin-orbit coupling for cluster
or molecular systems.
Log of Hamiltonian_Cluster_SO.c:
8/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 Hamiltonian_Cluster_SO(double ****RH, double ****IH, dcomplex **H, int *MP)
{
static int firsttime=1;
int i,j,n2;
int MA_AN,GA_AN,LB_AN,GB_AN;
int wanA,wanB,tnoA,tnoB,Anum,Bnum,NUM;
int ID,myid,numprocs,tag=999;
double **H1,**H2;
MPI_Status stat;
MPI_Request request;
/* MPI */
MPI_Comm_size(mpi_comm_level1,&numprocs);
MPI_Comm_rank(mpi_comm_level1,&myid);
MPI_Barrier(mpi_comm_level1);
/* set MP */
Anum = 1;
for (i=1; i<=atomnum; i++){
MP[i] = Anum;
wanA = WhatSpecies[i];
Anum = Anum + Spe_Total_CNO[wanA];
}
NUM = Anum - 1;
H[0][0].r = NUM;
/****************************************************
allocation of arrays
****************************************************/
n2 = NUM + 2;
H1 = (double**)malloc(sizeof(double*)*n2);
for (i=0; i<n2; i++){
H1[i] = (double*)malloc(sizeof(double)*n2);
}
H2 = (double**)malloc(sizeof(double*)*n2);
for (i=0; i<n2; i++){
H2[i] = (double*)malloc(sizeof(double)*n2);
}
for (i=0; i<=NUM; i++){
for (j=0; j<=NUM; j++){
H1[i][j] = 0.0;
H2[i][j] = 0.0;
}
}
/* for PrintMemory */
if (firsttime) {
PrintMemory("Hamiltonian_Cluster_SO: H1",sizeof(double)*n2*n2,NULL);
PrintMemory("Hamiltonian_Cluster_SO: H2",sizeof(double)*n2*n2,NULL);
}
firsttime=0;
/* set full H */
for (MA_AN=1; MA_AN<=Matomnum; MA_AN++){
GA_AN = M2G[MA_AN];
wanA = WhatSpecies[GA_AN];
tnoA = Spe_Total_CNO[wanA];
Anum = MP[GA_AN];
for (LB_AN=0; LB_AN<=FNAN[GA_AN]; LB_AN++){
GB_AN = natn[GA_AN][LB_AN];
wanB = WhatSpecies[GB_AN];
tnoB = Spe_Total_CNO[wanB];
Bnum = MP[GB_AN];
for (i=0; i<tnoA; i++){
for (j=0; j<tnoB; j++){
H1[Anum+i][Bnum+j] = RH[MA_AN][LB_AN][i][j];
H2[Anum+i][Bnum+j] = IH[MA_AN][LB_AN][i][j];
}
}
}
}
/******************************************************
MPI:
******************************************************/
/* H1 */
if (myid!=Host_ID){
for (MA_AN=1; MA_AN<=Matomnum; MA_AN++){
GA_AN = M2G[MA_AN];
wanA = WhatSpecies[GA_AN];
tnoA = Spe_Total_CNO[wanA];
Anum = MP[GA_AN];
tag = 999;
for (i=0; i<tnoA; i++){
MPI_Isend(&H1[Anum+i][0], NUM+1, MPI_DOUBLE, Host_ID,
tag, mpi_comm_level1, &request);
MPI_Wait(&request,&stat);
}
}
}
else{
for (GA_AN=1; GA_AN<=atomnum; GA_AN++){
wanA = WhatSpecies[GA_AN];
tnoA = Spe_Total_CNO[wanA];
Anum = MP[GA_AN];
ID = G2ID[GA_AN];
if (ID!=Host_ID){
tag = 999;
for (i=0; i<tnoA; i++){
MPI_Recv(&H1[Anum+i][0], NUM+1, MPI_DOUBLE, ID, tag, mpi_comm_level1, &stat);
}
}
}
}
/* H2 */
if (myid!=Host_ID){
for (MA_AN=1; MA_AN<=Matomnum; MA_AN++){
GA_AN = M2G[MA_AN];
wanA = WhatSpecies[GA_AN];
tnoA = Spe_Total_CNO[wanA];
Anum = MP[GA_AN];
tag = 999;
for (i=0; i<tnoA; i++){
MPI_Isend(&H2[Anum+i][0], NUM+1, MPI_DOUBLE, Host_ID,
tag, mpi_comm_level1, &request);
MPI_Wait(&request,&stat);
}
}
}
else{
for (GA_AN=1; GA_AN<=atomnum; GA_AN++){
wanA = WhatSpecies[GA_AN];
tnoA = Spe_Total_CNO[wanA];
Anum = MP[GA_AN];
ID = G2ID[GA_AN];
if (ID!=Host_ID){
tag = 999;
for (i=0; i<tnoA; i++){
MPI_Recv(&H2[Anum+i][0], NUM+1, MPI_DOUBLE, ID, tag, mpi_comm_level1, &stat);
}
}
}
}
/****************************************************
putting to H1 and H2 to H
****************************************************/
for (i=1; i<=NUM; i++){
for (j=1; j<=NUM; j++){
H[i][j].r = H1[i][j];
H[i][j].i = H2[i][j];
}
}
/****************************************************
freeing of arrays
****************************************************/
for (i=0; i<n2; i++){
free(H1[i]);
}
free(H1);
for (i=0; i<n2; i++){
free(H2[i]);
}
free(H2);
}
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