molden_parser.h File Reference

Functions pertaining to reading the geometry and basis set from Molden. The format is detailed here: http://cheminf.cmbi.ru.nl/molden/molden_format.html. More...

#include <string>
#include "BasisSet.h"

Go to the source code of this file.

Functions
std::vector< Atom >	read_geometry_from_molden (std::string filename)
BasisSet	read_basis_from_molden (std::string filename, std::vector< Atom > atoms)

Detailed Description

Functions pertaining to reading the geometry and basis set from Molden. The format is detailed here: http://cheminf.cmbi.ru.nl/molden/molden_format.html.

Function Documentation

read_basis_from_molden()

BasisSet read_basis_from_molden	(	std::string	filename,
		std::vector< Atom >	atoms
	)

Reads in basis set from molden file.

Parameters

filename	file location of molden file
atoms	Ordered list of atoms in the system

Returns

BasisSet specified by molden file

read_geometry_from_molden()

std::vector<Atom> read_geometry_from_molden

(

std::string

filename

)

Reads in geometry from molden file.

Parameters

filename

file location of molden file

Returns

Geometry specified by molden file