pyscf/lib/shciscf/libSHCITools.c
// This function is an alternative to pyscf.tools.fcidump.from_integral and
// should be used when working with large active spaces.
This function is an alternative to pyscf.tools.fcidump.from_integral and
should be used when working with large active spaces.
This function is an alternative to pyscf . tools . fcidump . from_integral and should be used when working with large active spaces .
void fcidumpFromIntegral ( char * fileName, double * h1eff, double * eri,
			   size_t norb, size_t nelec, double ecore, 
			   int* orbsym, size_t ms )
{
  FILE * fOut = fopen( fileName, "w");
  writeFDHead( fOut, norb, nelec, ms, orbsym );
  writeERI( fOut, eri, norb, 1e-12 );
  writeHCore( fOut, h1eff, norb, 1e-12 );
  fprintf( fOut, "%20.12f   %d  %d  %d  %d\n", ecore, 0,0,0,0);
  fclose(fOut);
}
void fcidumpFromIntegral ( char * fileName , double * h1eff , double * eri , size_t norb , size_t nelec , double ecore , int * orbsym , size_t ms ) { FILE * fOut = fopen ( fileName , " " ) ; writeFDHead ( fOut , norb , nelec , ms , orbsym ) ; writeERI ( fOut , eri , norb , 1e-12 ) ; writeHCore ( fOut , h1eff , norb , 1e-12 ) ; fprintf ( fOut , " \n " , ecore , 0 , 0 , 0 , 0 ) ; fclose ( fOut ) ; }
This function is an alternative to pyscf.tools.fcidump.from_integral and
should be used when working with large active spaces.
This function is an alternative to pyscf . tools . fcidump . from_integral and should be used when working with large active spaces .