occ::qm::MolecularOrbitals Struct Reference

#include <mo.h>

Collaboration diagram for occ::qm::MolecularOrbitals:

Public Member Functions
	MolecularOrbitals (const MolecularOrbitals &)=default
	MolecularOrbitals ()=default
	MolecularOrbitals (const MolecularOrbitals &, const MolecularOrbitals &)
void	update (const Mat &ortho, const Mat &potential)
void	update_density_matrix ()
void	update_occupied_orbitals ()
void	update_occupied_orbitals_fractional ()
void	rotate (const AOBasis &basis, const occ::Mat3 &rotation)
void	to_cartesian (const AOBasis &bspure, const AOBasis &bscart)
void	to_spherical (const AOBasis &bscart, const AOBasis &bspure)
void	print () const
void	incorporate_norm (Eigen::Ref< const Vec > norms)
double	expectation_value (const Mat &op) const
const auto	occ_alpha () const
const auto	occ_beta () const
size_t	num_electrons () const
	Get total number of electrons represented by these MOs.
Mat	total_density_matrix () const
	Total (alpha + beta) electron density matrix, n_ao x n_ao.
Mat	energy_weighted_density_matrix () const
Mat	density_matrix_single_mo (int mo_index) const
MolecularOrbitals	symmetrically_orthonormalized (const Mat &overlap_matrix) const
MolecularOrbitals	as_kind (SpinorbitalKind) const

Public Attributes
SpinorbitalKind	kind {SpinorbitalKind::Restricted}
size_t	n_alpha {0}
size_t	n_beta {0}
size_t	n_ao {0}
Mat	C
Mat	Cocc
Mat	D
Vec	energies
Vec	occupation
OrbitalSmearing	smearing

Constructor & Destructor Documentation

MolecularOrbitals() [1/3]

occ::qm::MolecularOrbitals::MolecularOrbitals ( const MolecularOrbitals & )

default

MolecularOrbitals() [2/3]

occ::qm::MolecularOrbitals::MolecularOrbitals ( )

default

MolecularOrbitals() [3/3]

occ::qm::MolecularOrbitals::MolecularOrbitals	(	const MolecularOrbitals &	,
		const MolecularOrbitals &	)

Member Function Documentation

as_kind()

MolecularOrbitals occ::qm::MolecularOrbitals::as_kind

(

SpinorbitalKind

)

const

density_matrix_single_mo()

Mat occ::qm::MolecularOrbitals::density_matrix_single_mo

(

int

mo_index

)

const

energy_weighted_density_matrix()

Mat occ::qm::MolecularOrbitals::energy_weighted_density_matrix

(

)

const

expectation_value()

double occ::qm::MolecularOrbitals::expectation_value

(

const Mat &

op

)

const

incorporate_norm()

void occ::qm::MolecularOrbitals::incorporate_norm

(

Eigen::Ref< const Vec >

norms

)

num_electrons()

size_t occ::qm::MolecularOrbitals::num_electrons ( ) const

inline

Get total number of electrons represented by these MOs.

Returns

Total electron count (accounting for spin convention)

occ_alpha()

const auto occ::qm::MolecularOrbitals::occ_alpha ( ) const

inline

occ_beta()

const auto occ::qm::MolecularOrbitals::occ_beta ( ) const

inline

print()

void occ::qm::MolecularOrbitals::print

(

)

const

rotate()

void occ::qm::MolecularOrbitals::rotate	(	const AOBasis &	basis,
		const occ::Mat3 &	rotation )

symmetrically_orthonormalized()

MolecularOrbitals occ::qm::MolecularOrbitals::symmetrically_orthonormalized

(

const Mat &

overlap_matrix

)

const

to_cartesian()

void occ::qm::MolecularOrbitals::to_cartesian	(	const AOBasis &	bspure,
		const AOBasis &	bscart )

to_spherical()

void occ::qm::MolecularOrbitals::to_spherical	(	const AOBasis &	bscart,
		const AOBasis &	bspure )

total_density_matrix()

Mat occ::qm::MolecularOrbitals::total_density_matrix

(

)

const

Total (alpha + beta) electron density matrix, n_ao x n_ao.

update()

void occ::qm::MolecularOrbitals::update	(	const Mat &	ortho,
		const Mat &	potential )

update_density_matrix()

void occ::qm::MolecularOrbitals::update_density_matrix

(

)

update_occupied_orbitals()

void occ::qm::MolecularOrbitals::update_occupied_orbitals

(

)

update_occupied_orbitals_fractional()

void occ::qm::MolecularOrbitals::update_occupied_orbitals_fractional

(

)

Member Data Documentation

C

Mat occ::qm::MolecularOrbitals::C

Cocc

Mat occ::qm::MolecularOrbitals::Cocc

D

Mat occ::qm::MolecularOrbitals::D

energies

Vec occ::qm::MolecularOrbitals::energies

kind

SpinorbitalKind occ::qm::MolecularOrbitals::kind {SpinorbitalKind::Restricted}

n_alpha

size_t occ::qm::MolecularOrbitals::n_alpha {0}

n_ao

size_t occ::qm::MolecularOrbitals::n_ao {0}

n_beta

size_t occ::qm::MolecularOrbitals::n_beta {0}

occupation

Vec occ::qm::MolecularOrbitals::occupation

smearing

OrbitalSmearing occ::qm::MolecularOrbitals::smearing

---

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

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