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