occ::qm::Wavefunction Struct Reference

#include <wavefunction.h>

Collaboration diagram for occ::qm::Wavefunction:

Public Member Functions
	Wavefunction ()
	Wavefunction (const FchkReader &)
	Wavefunction (const MoldenReader &)
	Wavefunction (const OrcaJSONReader &)
	Wavefunction (const Wavefunction &wfn_a, const Wavefunction &wfn_b)
int	multiplicity () const
int	charge () const
int	n_alpha () const
int	n_beta () const
bool	is_restricted () const
void	set_molecular_orbitals (const FchkReader &fchk)
void	compute_density_matrix ()
void	symmetric_orthonormalize_molecular_orbitals (const Mat &overlap)
void	apply_transformation (const occ::Mat3 &, const occ::Vec3 &)
void	apply_rotation (const occ::Mat3 &)
void	apply_translation (const occ::Vec3 &)
occ::Mat3N	positions () const
occ::IVec	atomic_numbers () const
Vec	mulliken_charges () const
Vec	electron_density (const Mat3N &points) const
Mat3N	electron_density_gradient (const Mat3N &points) const
Vec	electron_density_mo (const Mat3N &points, int mo_index) const
Mat3N	electron_density_mo_gradient (const Mat3N &points, int mo_index) const
Vec	electric_potential (const Mat3N &points) const
Mat3N	electric_field (const Mat3N &points) const
void	save (FchkWriter &)
bool	save (const std::string &filename)

Static Public Member Functions
static Wavefunction	load (const std::string &)
static bool	is_likely_wavefunction_filename (const std::string &)

Public Attributes
int	num_electrons {0}
int	num_frozen_electrons {0}
AOBasis	basis
size_t	nbf {0}
std::vector< occ::core::Atom >	atoms
MolecularOrbitals	mo
Mat	T
Mat	V
Mat	H
Mat	J
Mat	K
Mat	Vecp
Energy	energy
bool	have_energies {false}
bool	have_xdm_parameters {false}
Vec	xdm_polarizabilities
Mat	xdm_moments
Vec	xdm_volumes
Vec	xdm_free_volumes
double	xdm_energy {0.0}

Constructor & Destructor Documentation

Wavefunction() [1/5]

occ::qm::Wavefunction::Wavefunction ( )

inline

Wavefunction() [2/5]

occ::qm::Wavefunction::Wavefunction

(

const FchkReader &

)

Wavefunction() [3/5]

occ::qm::Wavefunction::Wavefunction

(

const MoldenReader &

)

Wavefunction() [4/5]

occ::qm::Wavefunction::Wavefunction

(

const OrcaJSONReader &

)

Wavefunction() [5/5]

occ::qm::Wavefunction::Wavefunction	(	const Wavefunction &	wfn_a,
		const Wavefunction &	wfn_b
	)

Member Function Documentation

apply_rotation()

void occ::qm::Wavefunction::apply_rotation

(

const occ::Mat3 &

)

apply_transformation()

void occ::qm::Wavefunction::apply_transformation	(	const occ::Mat3 &	,
		const occ::Vec3 &
	)

apply_translation()

void occ::qm::Wavefunction::apply_translation

(

const occ::Vec3 &

)

atomic_numbers()

occ::IVec occ::qm::Wavefunction::atomic_numbers

(

)

const

charge()

int occ::qm::Wavefunction::charge ( ) const

inline

compute_density_matrix()

void occ::qm::Wavefunction::compute_density_matrix

(

)

electric_field()

Mat3N occ::qm::Wavefunction::electric_field

(

const Mat3N &

points

)

const

electric_potential()

Vec occ::qm::Wavefunction::electric_potential

(

const Mat3N &

points

)

const

electron_density()

Vec occ::qm::Wavefunction::electron_density

(

const Mat3N &

points

)

const

electron_density_gradient()

Mat3N occ::qm::Wavefunction::electron_density_gradient

(

const Mat3N &

points

)

const

electron_density_mo()

Vec occ::qm::Wavefunction::electron_density_mo	(	const Mat3N &	points,
		int	mo_index
	)		const

electron_density_mo_gradient()

Mat3N occ::qm::Wavefunction::electron_density_mo_gradient	(	const Mat3N &	points,
		int	mo_index
	)		const

is_likely_wavefunction_filename()

static bool occ::qm::Wavefunction::is_likely_wavefunction_filename ( const std::string &  )

static

is_restricted()

bool occ::qm::Wavefunction::is_restricted ( ) const

inline

load()

static Wavefunction occ::qm::Wavefunction::load ( const std::string &  )

static

mulliken_charges()

Vec occ::qm::Wavefunction::mulliken_charges

(

)

const

multiplicity()

int occ::qm::Wavefunction::multiplicity ( ) const

inline

n_alpha()

int occ::qm::Wavefunction::n_alpha ( ) const

inline

n_beta()

int occ::qm::Wavefunction::n_beta ( ) const

inline

positions()

occ::Mat3N occ::qm::Wavefunction::positions

(

)

const

save() [1/2]

bool occ::qm::Wavefunction::save

(

const std::string &

filename

)

save() [2/2]

void occ::qm::Wavefunction::save

(

FchkWriter &

)

set_molecular_orbitals()

void occ::qm::Wavefunction::set_molecular_orbitals

(

const FchkReader &

fchk

)

symmetric_orthonormalize_molecular_orbitals()

void occ::qm::Wavefunction::symmetric_orthonormalize_molecular_orbitals

(

const Mat &

overlap

)

Member Data Documentation

atoms

std::vector<occ::core::Atom> occ::qm::Wavefunction::atoms

basis

AOBasis occ::qm::Wavefunction::basis

energy

Energy occ::qm::Wavefunction::energy

H

Mat occ::qm::Wavefunction::H

have_energies

bool occ::qm::Wavefunction::have_energies {false}

have_xdm_parameters

bool occ::qm::Wavefunction::have_xdm_parameters {false}

J

Mat occ::qm::Wavefunction::J

K

Mat occ::qm::Wavefunction::K

mo

MolecularOrbitals occ::qm::Wavefunction::mo

nbf

size_t occ::qm::Wavefunction::nbf {0}

num_electrons

int occ::qm::Wavefunction::num_electrons {0}

num_frozen_electrons

int occ::qm::Wavefunction::num_frozen_electrons {0}

T

Mat occ::qm::Wavefunction::T

V

Mat occ::qm::Wavefunction::V

Vecp

Mat occ::qm::Wavefunction::Vecp

xdm_energy

double occ::qm::Wavefunction::xdm_energy {0.0}

xdm_free_volumes

Vec occ::qm::Wavefunction::xdm_free_volumes

xdm_moments

Mat occ::qm::Wavefunction::xdm_moments

xdm_polarizabilities

Vec occ::qm::Wavefunction::xdm_polarizabilities

xdm_volumes

Vec occ::qm::Wavefunction::xdm_volumes

---

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

• /home/runner/work/occ/occ/include/occ/qm/wavefunction.h