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/**********************************************************************
File_CntCoes.c:
File_CntCoes.c is a subroutine to write and read a file which
stores conctraction coefficients.
Log of File_CntCoes.c:
30/Oct/2003 Released by T.Ozaki
***********************************************************************/
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include <string.h>
#include <time.h>
#include "openmx_common.h"
#ifdef nompi
#include "mimic_mpi.h"
#else
#include "mpi.h"
#endif
static int Input_CntCoes();
static void Output_CntCoes();
int File_CntCoes(char *mode)
{
int ret;
int numprocs,myid;
/* MPI */
MPI_Comm_size(mpi_comm_level1,&numprocs);
MPI_Comm_rank(mpi_comm_level1,&myid);
ret = 1;
if ( strcasecmp(mode,"write")==0 ) Output_CntCoes();
else if (strcasecmp(mode,"read" )==0 ) ret = Input_CntCoes();
return ret;
}
int Input_CntCoes()
{
int Mc_AN,Gc_AN,i,j,k;
int my_check,check;
int numprocs,myid;
double *tmp0;
char fileCC[YOUSO10];
FILE *fp;
char buf[fp_bsize]; /* setvbuf */
/* MPI */
MPI_Comm_size(mpi_comm_level1,&numprocs);
MPI_Comm_rank(mpi_comm_level1,&myid);
check = 1;
my_check = 1;
/* allocation */
tmp0 = (double*)malloc(sizeof(double)*List_YOUSO[7]*List_YOUSO[24]);
for (Mc_AN=1; Mc_AN<=(Matomnum+MatomnumF); Mc_AN++){
Gc_AN = F_M2G[Mc_AN];
sprintf(fileCC,"%s%s.ccs%i",filepath,filename,Gc_AN);
if ((fp = fopen(fileCC,"r")) != NULL){
#ifdef xt3
setvbuf(fp,buf,_IOFBF,fp_bsize); /* setvbuf */
#endif
fread(tmp0,sizeof(double),List_YOUSO[7]*List_YOUSO[24],fp);
k = 0;
for (i=0; i<List_YOUSO[7]; i++){
for (j=0; j<List_YOUSO[24]; j++){
CntCoes[Mc_AN][i][j] = tmp0[k];
k++;
}
}
fclose(fp);
}
else {
printf("Failure of making the ccs file (%s).\n",fileCC);
my_check = 0;
}
}
/* free */
free(tmp0);
MPI_Allreduce(&my_check, &check, 1, MPI_INT, MPI_PROD, mpi_comm_level1);
if (check==0){
printf(" myid=%2d Failed in reading contraction coefficients\n",myid);
}
return check;
}
void Output_CntCoes()
{
int Mc_AN,Gc_AN,i,j,k;
int numprocs,myid;
double *tmp0;
char fileCC[YOUSO10];
FILE *fp;
char buf[fp_bsize]; /* setvbuf */
/* MPI */
MPI_Comm_size(mpi_comm_level1,&numprocs);
MPI_Comm_rank(mpi_comm_level1,&myid);
/* allocation */
tmp0 = (double*)malloc(sizeof(double)*List_YOUSO[7]*List_YOUSO[24]);
for (Mc_AN=1; Mc_AN<=Matomnum; Mc_AN++){
Gc_AN = M2G[Mc_AN];
sprintf(fileCC,"%s%s.ccs%i",filepath,filename,Gc_AN);
if ((fp = fopen(fileCC,"w")) != NULL){
#ifdef xt3
setvbuf(fp,buf,_IOFBF,fp_bsize); /* setvbuf */
#endif
k = 0;
for (i=0; i<List_YOUSO[7]; i++){
for (j=0; j<List_YOUSO[24]; j++){
tmp0[k] = CntCoes[Mc_AN][i][j];
k++;
}
}
fwrite(tmp0,sizeof(double),k,fp);
fclose(fp);
}
else {
printf("Failure of making the ccs file (%s).\n",fileCC);
}
}
/* free */
free(tmp0);
}
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