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#include <stdlib.h>
#include <stdio.h>
#include <string.h>
#define NATOMS 120
#define BSIZE 1024
/*************************************************************************************************************************/
typedef enum
{
FALSE = 0,
TRUE = 1
} MyBoolean;
/*************************************************************************************************************************/
typedef struct _Atom
{
char Symb[5];
int nbas;
char** basis;
int* orb[21];/*
ecp = 0, s = 1, p = 2, d = 3, f = 4, g = 5, h = 6, i = 7, j = 8, k = 9, l = 10
S = 11, P = 12, D = 13, F = 14, G = 15, H = 16, I = 17, J = 18, K = 19, L =20
*/
}Atom;
/*************************************************************************************************************************/
int get_num_orb(char *orb)
{
char allorb[21] = {'E','s','p','d','f','g','h','i','j','k','l',
'S','P','D','F','G','H','I','J','K','L'};
int i=0;
for(i=0;i<21;i++)
if(orb[0] == allorb[i]) return i;
return -1;
}
int main()
{
FILE* fin;
FILE* fout;
Atom *Atoms = malloc(NATOMS*sizeof(Atom));
int natoms = 0;
char symb[5];
char orbecp[5];
char bas[30];
char t[BSIZE];
int i=0;
int numorb= -1;
fin = fopen("libmol.bas","r");
if(!fin)
{
printf("=================================================================\n");
printf("I can not open libmol.bas\n");
printf("For create this file, On the machine where Molpro is installed\n");
printf("type the following order : libmol > libmol.bas\n");
printf("libmol is a program delivered with Molpro software\n");
printf("=================================================================\n");
return 1;
}
while(!feof(fin))
{
int E = FALSE;
int j = 0;
if(!fgets(t,BSIZE,fin)) break;
if(sscanf(t,"%s %s %s",symb,orbecp,bas) != 3)
{
printf("Error : readding of data file\n");
break;
}
for(i=0;i<natoms;i++)
{
if( strcasecmp(symb,Atoms[i].Symb) == 0)
{
int Ok = FALSE;
int j;
for(j=0;j<Atoms[i].nbas;j++)
{
if( strcmp(bas,Atoms[i].basis[j]) == 0)
{
numorb = get_num_orb(orbecp);
if(numorb>=0)
Atoms[i].orb[numorb][j] = 1;
Ok = TRUE;
break;
}
}
if(!Ok)
{
int n = Atoms[i].nbas;
Atoms[i].basis = realloc(Atoms[i].basis,(n+1)*sizeof(char*));
for(j=0;j<21;j++)
{
Atoms[i].orb[j] = realloc(Atoms[i].orb[j],(n+1)*sizeof(int));
Atoms[i].orb[j][n] = 0;
}
Atoms[i].basis[n] = strdup(bas);
numorb = get_num_orb(orbecp);
if(numorb>=0)
Atoms[i].orb[numorb][n] = 1;
(Atoms[i].nbas)++;
}
E = TRUE;
break;
}
}
if(E) continue;
i = natoms;
sprintf(Atoms[i].Symb,"%s",symb);
Atoms[i].basis = malloc(sizeof(char*));
for(j=0;j<21;j++)
{
Atoms[i].orb[j] = malloc(sizeof(int));
Atoms[i].orb[j][0] = 0;
}
Atoms[i].basis[0] = strdup(bas);
numorb = get_num_orb(orbecp);
if(numorb>=0)
Atoms[i].orb[numorb][0] = 1;
Atoms[i].nbas = 1;
natoms++;
}
fclose(fin);
fout = fopen("molprobasis","w");
if(!fout)
{
printf("I can not open molprobasis\n");
return 1;
}
fprintf(fout,"Natoms = %d\n",natoms);
for(i=0;i<natoms;i++)
{
int j=0;
fprintf(fout,"Atom %s\n",Atoms[i].Symb);
fprintf(fout,"%d\n",Atoms[i].nbas);
for(j=0;j<Atoms[i].nbas;j++)
{
int k = 0;
fprintf(fout,"%s",Atoms[i].basis[j]);
for(k=0;k<21;k++)
fprintf(fout," %d ",Atoms[i].orb[k][j]);
fprintf(fout,"\n");
}
}
fclose(fout);
return 0;
}
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