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/**********************************************************************
Get_OneD_HS_Col.c:
Get_OneD_HS_Col.c is a subroutine to obtain an one-dimensionalized
matrix elements of Hamiltonian (overlap) for collinear calculations.
Log of Get_OneD_HS_Col.c:
29/Jan/2007 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
int Get_OneD_HS_Col(int set_flag, double ****RH, double *H1, int *MP,
int *order_GA, int *My_NZeros, int *is1, int *is2)
{
int i,j,k;
int MA_AN,GA_AN,LB_AN,GB_AN,AN;
int wanA,wanB,tnoA,tnoB,Anum,Bnum,NUM;
int num,tnum,num_orbitals;
int ID,myid,numprocs,tag=999;
int *ie1;
int *My_Matomnum;
double sum;
double Stime,Etime;
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);
/* allocation of arrays */
My_Matomnum = (int*)malloc(sizeof(int)*numprocs);
ie1 = (int*)malloc(sizeof(int)*numprocs);
/* find my total number of non-zero elements in myid */
My_NZeros[myid] = 0;
for (MA_AN=1; MA_AN<=Matomnum; MA_AN++){
GA_AN = M2G[MA_AN];
wanA = WhatSpecies[GA_AN];
tnoA = Spe_Total_CNO[wanA];
num = 0;
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];
num += tnoB;
}
My_NZeros[myid] += tnoA*num;
}
for (ID=0; ID<numprocs; ID++){
MPI_Bcast(&My_NZeros[ID],1,MPI_INT,ID,mpi_comm_level1);
}
tnum = 0;
for (ID=0; ID<numprocs; ID++){
tnum += My_NZeros[ID];
}
is1[0] = 0;
ie1[0] = My_NZeros[0] - 1;
for (ID=1; ID<numprocs; ID++){
is1[ID] = ie1[ID-1] + 1;
ie1[ID] = is1[ID] + My_NZeros[ID] - 1;
}
/* set is2 and order_GA */
My_Matomnum[myid] = Matomnum;
for (ID=0; ID<numprocs; ID++){
MPI_Bcast(&My_Matomnum[ID],1,MPI_INT,ID,mpi_comm_level1);
}
is2[0] = 1;
for (ID=1; ID<numprocs; ID++){
is2[ID] = is2[ID-1] + My_Matomnum[ID-1];
}
for (MA_AN=1; MA_AN<=Matomnum; MA_AN++){
order_GA[is2[myid]+MA_AN-1] = M2G[MA_AN];
}
for (ID=0; ID<numprocs; ID++){
MPI_Bcast(&order_GA[is2[ID]],My_Matomnum[ID],MPI_INT,ID,mpi_comm_level1);
}
/* set MP */
Anum = 1;
for (i=1; i<=atomnum; i++){
MP[i] = Anum;
wanA = WhatSpecies[i];
Anum += Spe_Total_CNO[wanA];
}
NUM = Anum - 1;
/* set H1 */
if (set_flag){
k = is1[myid];
for (MA_AN=1; MA_AN<=Matomnum; MA_AN++){
GA_AN = M2G[MA_AN];
wanA = WhatSpecies[GA_AN];
tnoA = Spe_Total_CNO[wanA];
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];
for (i=0; i<tnoA; i++){
for (j=0; j<tnoB; j++){
H1[k] = RH[MA_AN][LB_AN][i][j];
k++;
}
}
}
}
/* MPI H1 */
dtime(&Stime);
for (ID=0; ID<numprocs; ID++){
k = is1[ID];
MPI_Bcast(&H1[k], My_NZeros[ID], MPI_DOUBLE, ID, mpi_comm_level1);
}
dtime(&Etime);
/*
printf("myid=%2d time in Get_OneD_HS_Col (s) = %10.5f\n",myid,Etime-Stime);fflush(stdout);
*/
}
/* freeing of arrays */
free(ie1);
free(My_Matomnum);
/* return the size of H1 */
return tnum+1;
}
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