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#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#define HARTREE 27.2113845
static void compare_and_print_error(char *buf,char *str,int val1,int val2)
{
if ( val1 != val2 ) {
printf("ERROR %s %d %d\n",str,val1,val2);
printf("buf=<%s>\n",buf);
exit(0);
}
}
#define LEN 256
void TRAN_Connect_Read_Hamiltonian(
char *filename,
int SpinP_switch,
int *WhatSpecies,
int *FNAN,
int **natn,
int **ncn,
int *Spe_Total_CNO,
/* output */
double *****H,
double ****OLP
)
{
FILE *fp;
char buf[LEN];
int atomnum,Catomnum, Latomnum,Ratomnum;
int spin;
int ct_AN, wan1,TNO1,i_fnan, h_AN, Gh_AN, Rn, wan2,TNO2;
int i,j;
int i_ct_AN, i_h_AN, i_Gh_AN, i_Rn, i_TNO1, i_TNO2;
int i_SpinP_switch;
printf("TRAN_Connect_Read_Hamiltonian file=%s in\n",filename);
if ( (fp=fopen(filename,"r"))==NULL ) {
printf("can not open a file = %s\n",filename);
exit(0);
}
fgets(buf,LEN,fp);
sscanf(buf,"%d",&atomnum);
fgets(buf,LEN,fp);
sscanf(buf,"%d",&Catomnum);
fgets(buf,LEN,fp);
sscanf(buf,"%d",&Latomnum);
fgets(buf,LEN,fp);
sscanf(buf,"%d",&Ratomnum);
fgets(buf,LEN,fp);
sscanf(buf,"%d",&i_SpinP_switch);
compare_and_print_error(buf,"i_SpinP_switch,SpinP_switch",i_SpinP_switch,SpinP_switch);
for (spin=0; spin<=SpinP_switch; spin++){
/* fprintf(fp," Kohn-Sham Hamiltonian: spin=%i\n",spin); */
fgets(buf,LEN,fp);
for (ct_AN=1; ct_AN<=atomnum; ct_AN++){
wan1 = WhatSpecies[ct_AN];
TNO1 = Spe_Total_CNO[wan1];
/* fprintf(fp,"%i =FNAN[ct_AN] \n",FNAN[ct_AN]); */
fgets(buf,LEN,fp);
sscanf(buf,"%d",&i_fnan);
compare_and_print_error(buf,"i_fnan,FNAN[ct_AN]",i_fnan,FNAN[ct_AN]);
for (h_AN=0; h_AN<=FNAN[ct_AN]; h_AN++){
Gh_AN = natn[ct_AN][h_AN];
Rn = ncn[ct_AN][h_AN];
wan2 = WhatSpecies[Gh_AN];
TNO2 = Spe_Total_CNO[wan2];
/*fprintf(fp,"%i =glbal index \n",ct_AN);
*fprintf(fp,"%i =local index \n",h_AN);
*fprintf(fp,"%i =grobal \n",Gh_AN);
*fprintf(fp,"%i =Rn \n",Rn);
*fprintf(fp,"%i %i =orbitalnum \n",TNO1,TNO2);
*/
fgets(buf,LEN,fp);
printf("globalindex: %s",buf);
sscanf(buf,"%d", &i_ct_AN);
compare_and_print_error(buf,"i_ct_AN,ct_AN",i_ct_AN,ct_AN);
fgets(buf,LEN,fp);
printf("localindex: %s",buf);
sscanf(buf,"%d", &i_h_AN);
compare_and_print_error(buf,"i_h_AN,h_AN",i_h_AN,h_AN);
fgets(buf,LEN,fp);
printf("global %s",buf);
sscanf(buf,"%d", &i_Gh_AN);
compare_and_print_error(buf,"i_Gh_AN,Gh_AN",i_Gh_AN,Gh_AN);
fgets(buf,LEN,fp);
printf("Rn: %s",buf);
sscanf(buf,"%d", &i_Rn);
compare_and_print_error(buf,"i_Rn,Rn",i_Rn,Rn);
fgets(buf,LEN,fp);
printf("TNO1,TNO2: %s",buf);
sscanf(buf,"%d %d", &i_TNO1,&i_TNO2);
compare_and_print_error(buf,"i_TNO1,TNO1",i_TNO1,TNO1);
compare_and_print_error(buf,"i_TNO2,TNO2",i_TNO2,TNO2);
for (i=0; i<TNO1; i++){
for (j=0; j<TNO2; j++){
/* fprintf(fp,"%28.17f ",H[spin][ct_AN][h_AN][i][j]);
* fprintf(fp,"\n");
*/
fgets(buf,LEN,fp);
sscanf(buf,"%lf",&H[spin][ct_AN][h_AN][i][j]);
H[spin][ct_AN][h_AN][i][j] *= HARTREE;
}
}
}
}
}
/* fprintf(fp," Overlap matrix\n"); */
fgets(buf,LEN,fp);
for (ct_AN=1; ct_AN<=atomnum; ct_AN++){
wan1 = WhatSpecies[ct_AN];
TNO1 = Spe_Total_CNO[wan1];
/* fprintf(fp,"%i =FNAN[ct_AN] \n",FNAN[ct_AN]); */
fgets(buf,LEN,fp);
sscanf(buf,"%d",&i_fnan);
for (h_AN=0; h_AN<=FNAN[ct_AN]; h_AN++){
Gh_AN = natn[ct_AN][h_AN];
Rn = ncn[ct_AN][h_AN];
wan2 = WhatSpecies[Gh_AN];
TNO2 = Spe_Total_CNO[wan2];
/* fprintf(fp,"%i =glbal index \n",ct_AN);
* fprintf(fp,"%i =local index \n",h_AN);
* fprintf(fp,"%i =grobal \n",Gh_AN);
* fprintf(fp,"%i =Rn \n",Rn);
* fprintf(fp,"%i %i =orbitalnum \n",TNO1,TNO2);
*/
fgets(buf,LEN,fp);
sscanf(buf,"%d", &ct_AN);
fgets(buf,LEN,fp);
sscanf(buf,"%d", &h_AN);
fgets(buf,LEN,fp);
sscanf(buf,"%d", &Gh_AN);
fgets(buf,LEN,fp);
sscanf(buf,"%d", &Rn);
fgets(buf,LEN,fp);
sscanf(buf,"%d %d", &TNO1, &TNO2);
for (i=0; i<TNO1; i++){
for (j=0; j<TNO2; j++){
/* fprintf(fp,"%28.17f ",OLP[ct_AN][h_AN][i][j]);
* fprintf(fp,"\n");
*/
fgets(buf,LEN,fp);
sscanf(buf,"%lf",&OLP[ct_AN][h_AN][i][j]);
}
}
}
}
fclose(fp);
printf("TRAN_Connect_Read_Hamiltonian end\n");
}
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