Exports LCAO coefficients in Molden format. More...

#include <molden.h>

Inheritance diagram for libint2::molden::Export:

Public Member Functions
template<typename ShellSequence , typename Coeffs , typename Occs , typename Energies = Eigen::VectorXd>
	Export (const std::vector< Atom > &atoms, const ShellSequence &basis, const Coeffs &coefficients, const Occs &occupancies, const Energies &energies=Energies(), const std::vector< std::string > &symmetry_labels=std::vector< std::string >(), const std::vector< bool > &spincases=std::vector< bool >(), const double bohr_to_angstrom=constants::codata_2018::bohr_to_angstrom, double coefficient_epsilon=5e-11)

void	write_prologue (std::ostream &os) const
	writes "[Molden Format]" to ostream `os`

void	write_atoms (std::ostream &os) const
	writes the "[Atoms]" section to ostream `os`

void	write_basis (std::ostream &os) const
	writes the "[GTO]" section, as well as optional Cartesian/solid harmonics keywords, to ostream `os`

void	write_lcao (std::ostream &os) const
	writes the "[MO]" section to ostream `os`

void	write (std::ostream &os) const
	writes "prologue", atoms, basis, and LCAOs to ostream `os`

void	write (const std::string &filename) const
	same as write(ostream), but creates new file named `filename`

double	bohr_to_angstrom () const

Detailed Description

Exports LCAO coefficients in Molden format.

Constructor & Destructor Documentation

template<typename ShellSequence , typename Coeffs , typename Occs , typename Energies = Eigen::VectorXd>

libint2::molden::Export::Export	(	const std::vector< Atom > &	atoms,
		const ShellSequence &	basis,
		const Coeffs &	coefficients,
		const Occs &	occupancies,
		const Energies &	energies = Energies(),
		const std::vector< std::string > &	symmetry_labels = std::vector<std::string>(),
		const std::vector< bool > &	spincases = std::vector<bool>(),
		const double	bohr_to_angstrom = constants::codata_2018::bohr_to_angstrom,
		double	coefficient_epsilon = 5e-11 )

inline

Template Parameters

ShellSequence	BasisSet or std::vector<Shell>
Coeffs	the type of LCAO coefficient matrix
Energies	the type of LCAO energy vector
Occs	the type of LCAO occupancy vector

Parameters

atoms	the set of atoms (coordinates in atomic units)
basis	a sequence of shells; must meet Molden requirements (see below)
coefficients	the matrix of LCAO coefficients (columns are LCAOs, rows are AOs; AOs are ordered according to the order of shells in `basis` and by the ordering conventions of this Libint configuration)
occupancies	the vector of occupancies (size = # LCAOs)
energies	the vector of energies (size = # of LCAOs); the default is to assign zero to each LCAO
symmetry_labels	the vector of symmetry labels (size = # LCAOs); the default is to assign empty label to each LCAO
spincases	the vector of spin cases (size = # LCAOs; true = spin-up or m_s=1/2, false = spin-down or m_s=-1/2); the default is to assign spin-up to each LCAO
bohr_to_angstrom	the conversion factor from bohr to angstrom; the default is CODATA 2018 value
coefficient_epsilon	omit LCAO coefficients with absolute magnitude smaller than this value; set to 0 to write all coefficients (some Molden parsers, e.g. Avogadro2, require this)

Exceptions

std::logic_error if the basis does not conforms Molden requirements

Note

Molden can only handle basis sets that:

The documentation for this class was generated from the following file: