#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

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 )

◆ 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
	)

◆ 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

Public Member Functions

Public Attributes