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/**********************************************************************
Hamiltonian_Band.c:
Hamiltonian_Band.c is a subroutine to make a Hamiltonian matrix
for a periodic boundary system using Bloch theorem.
Log of Hamiltonian_Band.c:
22/Nov/2001 Released by T.Ozaki
***********************************************************************/
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include "openmx_common.h"
#include "mpi.h"
void Hamiltonian_Band(int Host_ID1,
double ****RH,
dcomplex **H, int *MP,
double k1, double k2, double k3)
{
static int firsttime=1;
int i,j,k,wanA,wanB,tnoA,tnoB,Anum,Bnum;
int NUM,MA_AN,GA_AN,LB_AN,GB_AN;
int l1,l2,l3,Rn,n2;
double **H1,**H2;
double *tmp_array1,*tmp_array2;
double kRn,si,co,rh,ih;
int ID,myid,numprocs,tag=999;
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];
tnoA = Spe_Total_CNO[wanA];
Anum = Anum + tnoA;
}
NUM = Anum - 1;
/****************************************************
Allocation
****************************************************/
n2 = NUM + 2;
H1 = (double**)malloc(sizeof(double*)*n2);
for (i=0; i<n2; i++){
H1[i] = (double*)malloc(sizeof(double)*n2);
}
if (firsttime)
PrintMemory("Hamiltonian_Band: H1",sizeof(double)*n2*n2,NULL);
H2 = (double**)malloc(sizeof(double*)*n2);
for (i=0; i<n2; i++){
H2[i] = (double*)malloc(sizeof(double)*n2);
}
if (firsttime)
PrintMemory("Hamiltonian_Band: H2",sizeof(double)*n2*n2,NULL);
/* for PrintMemory */
firsttime=0;
/****************************************************
set Hamiltonian
****************************************************/
H[0][0].r = 2.0*NUM;
for (i=1; i<=NUM; i++){
for (j=1; j<=NUM; j++){
H1[i][j] = 0.0;
H2[i][j] = 0.0;
}
}
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];
Rn = ncn[GA_AN][LB_AN];
wanB = WhatSpecies[GB_AN];
tnoB = Spe_Total_CNO[wanB];
/*
kRn = k1*( (double)atv_ijk[Rn][1] + Cell_Gxyz[GB_AN][1] - Cell_Gxyz[GA_AN][1] )
+ k2*( (double)atv_ijk[Rn][2] + Cell_Gxyz[GB_AN][2] - Cell_Gxyz[GA_AN][2] )
+ k3*( (double)atv_ijk[Rn][3] + Cell_Gxyz[GB_AN][3] - Cell_Gxyz[GA_AN][3] );
*/
l1 = atv_ijk[Rn][1];
l2 = atv_ijk[Rn][2];
l3 = atv_ijk[Rn][3];
kRn = k1*(double)l1 + k2*(double)l2 + k3*(double)l3;
si = sin(2.0*PI*kRn);
co = cos(2.0*PI*kRn);
Bnum = MP[GB_AN];
for (i=0; i<=(tnoA-1); i++){
for (j=0; j<=(tnoB-1); j++){
rh = RH[MA_AN][LB_AN][i][j];
H1[Anum+i][Bnum+j] += rh*co;
H2[Anum+i][Bnum+j] += rh*si;
}
}
}
}
/******************************************************
MPI: H1 and H2
******************************************************/
tmp_array1 = (double*)malloc(sizeof(double)*2*n2*List_YOUSO[7]);
tmp_array2 = (double*)malloc(sizeof(double)*2*n2*List_YOUSO[7]);
/* H1 and H2 */
if (myid!=Host_ID1){
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];
k = 0;
for (i=0; i<tnoA; i++){
for (j=0; j<n2; j++){
tmp_array1[k] = H1[Anum+i][j];
k++;
}
}
for (i=0; i<tnoA; i++){
for (j=0; j<n2; j++){
tmp_array1[k] = H2[Anum+i][j];
k++;
}
}
tag = 999;
MPI_Isend(&tmp_array1[0], 2*tnoA*n2, MPI_DOUBLE, Host_ID1,
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_ID1){
tag = 999;
MPI_Recv(&tmp_array2[0], 2*tnoA*n2, MPI_DOUBLE, ID, tag, mpi_comm_level1, &stat);
k = 0;
for (i=0; i<tnoA; i++){
for (j=0; j<n2; j++){
H1[Anum+i][j] = tmp_array2[k];
k++;
}
}
for (i=0; i<tnoA; i++){
for (j=0; j<n2; j++){
H2[Anum+i][j] = tmp_array2[k];
k++;
}
}
}
}
}
free(tmp_array1);
free(tmp_array2);
/******************************************************
the full complex matrix of 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];
}
}
/****************************************************
free 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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