pyscf/lib/shciscf/libSHCITools.c
// This function is used to create the header for the FCI dump file
This function is used to create the header for the FCI dump file
This function is used to create the header for the FCI dump file
void writeFDHead ( FILE* fOut, size_t norb, size_t nelec, size_t ms, int* orbsym )
{
  fprintf(fOut, " &FCI NORB=%zu ,NELEC=%zu ,MS2=%zu,\n", norb, nelec, ms);
  fprintf(fOut, "  ORBSYM=");
  size_t i;
  for ( i = 0; i < norb; ++i ) {
      fprintf(fOut,"%d,", orbsym[i]);
  }
  fprintf(fOut, "\n  ISYM=1,\n &END\n");
}
void writeFDHead ( FILE * fOut , size_t norb , size_t nelec , size_t ms , int * orbsym ) { fprintf ( fOut , " \n " , norb , nelec , ms ) ; fprintf ( fOut , " " ) ; size_t i ; for ( i = 0 ; i < norb ; ++ i ) { fprintf ( fOut , " " , orbsym [ i ] ) ; } fprintf ( fOut , " \n \n \n " ) ; }
This function is used to create the header for the FCI dump file
This function is used to create the header for the FCI dump file