occ::io::MoldenReader Class Reference

Reader for Molden format wavefunction files. More...

#include <moldenreader.h>

Public Types
enum class	Source { Unknown , Orca , NWChem }

Public Member Functions
	MoldenReader (const std::string &)
	MoldenReader (std::istream &)
occ::qm::SpinorbitalKind	spinorbital_kind () const
const std::vector< occ::core::Atom > &	atoms () const
occ::gto::AOBasis	basis_set () const
size_t	nbf () const
size_t	num_electrons () const
size_t	num_alpha () const
size_t	num_beta () const
const Mat &	alpha_mo_coefficients () const
const Mat &	beta_mo_coefficients () const
const Vec &	alpha_occupations () const
const Vec &	beta_occupations () const
const Vec &	alpha_mo_energies () const
const Vec &	beta_mo_energies () const
Source	source () const

Detailed Description

Reader for Molden format wavefunction files.

Section names and the angular-function flags ([5D], [5D7F], [5D10F], [7F], [9G] and their Cartesian counterparts) are case-insensitive. After reading, MO coefficients are in occ's internal AO ordering and normalization: a file that mixes spherical and Cartesian shells (e.g. [5D10F]) is converted to a Cartesian basis.

Restricted open-shell files (alpha orbitals only, with singly occupied orbitals) are read as unrestricted so the spin density is kept.

Member Enumeration Documentation

Source

enum class occ::io::MoldenReader::Source

strong

Enumerator
Unknown
Orca
NWChem

Constructor & Destructor Documentation

MoldenReader() [1/2]

occ::io::MoldenReader::MoldenReader

(

const std::string &

)

MoldenReader() [2/2]

occ::io::MoldenReader::MoldenReader

(

std::istream &

)

Member Function Documentation

alpha_mo_coefficients()

const Mat & occ::io::MoldenReader::alpha_mo_coefficients ( ) const

inline

alpha_mo_energies()

const Vec & occ::io::MoldenReader::alpha_mo_energies ( ) const

inline

alpha_occupations()

const Vec & occ::io::MoldenReader::alpha_occupations ( ) const

inline

atoms()

const std::vector< occ::core::Atom > & occ::io::MoldenReader::atoms ( ) const

inline

basis_set()

occ::gto::AOBasis occ::io::MoldenReader::basis_set ( ) const

inline

beta_mo_coefficients()

const Mat & occ::io::MoldenReader::beta_mo_coefficients ( ) const

inline

beta_mo_energies()

const Vec & occ::io::MoldenReader::beta_mo_energies ( ) const

inline

beta_occupations()

const Vec & occ::io::MoldenReader::beta_occupations ( ) const

inline

nbf()

size_t occ::io::MoldenReader::nbf ( ) const

inline

num_alpha()

size_t occ::io::MoldenReader::num_alpha ( ) const

inline

num_beta()

size_t occ::io::MoldenReader::num_beta ( ) const

inline

num_electrons()

size_t occ::io::MoldenReader::num_electrons ( ) const

inline

source()

Source occ::io::MoldenReader::source ( ) const

inline

spinorbital_kind()

occ::qm::SpinorbitalKind occ::io::MoldenReader::spinorbital_kind ( ) const

inline

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

• /home/runner/work/occ/occ/include/occ/qm/io/moldenreader.h