basisset.cc File Reference

Code for representing basis set information for Gaussian basis sets, and for parsing a text file specifying such a basisset. More...

#include <ctype.h>
#include <stdio.h>
#include <stdlib.h>
#include <memory.h>
#include <string.h>
#include <stdexcept>
#include "basisset.h"
#include "output.h"
#include "memorymanag.h"

Functions
static void	remove_zeros (basisset_atom_struct *currAtom, int shellBaseIndex, int noOfShellsCurrBatch)
int	read_basisset_file (basisset_info &result, const char *fileName, int dirc, const char *dirv[], int print_raw)

Detailed Description

Code for representing basis set information for Gaussian basis sets, and for parsing a text file specifying such a basisset.

Author

: Elias Rudberg responsible.

Function Documentation

read_basisset_file()

int read_basisset_file	(	basisset_info &	result,
		const char *	fileName,
		int	dirc,
		const char *	dirv[],
		int	print_raw )

References basisset_info::atoms, basisset_info::clear(), basisset_shell_struct::coeffList, basisset_shell_struct::contrCount, do_output(), basisset_shell_struct::exponentList, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, LOG_CAT_WARNING, MAX_NO_OF_ATOM_TYPES, MAX_NO_OF_CONTR, MAX_NO_OF_SHELLS_PER_ATOM, basisset_atom_struct::noOfShells, remove_zeros(), basisset_shell_struct::shell_ID, basisset_atom_struct::shells, and basisset_shell_struct::type.

Referenced by BasisInfoStruct::addBasisfuncsForMolecule(), get_energy(), and main().

remove_zeros()

void remove_zeros ( basisset_atom_struct * currAtom, int shellBaseIndex, int noOfShellsCurrBatch )

static

References basisset_shell_struct::coeffList, basisset_shell_struct::contrCount, basisset_shell_struct::exponentList, and basisset_atom_struct::shells.

Referenced by read_basisset_file().