#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
Vec	nuclear_charges () const
Vec	nuclear_charges (const IVec &nums) 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	lowdin_charges () const
	Löwdin charges, from the diagonal of S^½ P S^½.
Mat	mayer_bond_orders () const
	Mayer bond orders B_AB = 2 Σ_{μ∈A,ν∈B} Σ_σ (P^σ S)_μν (P^σ S)_νμ, atoms × atoms with a zero diagonal.
Mat	overlap_matrix () const
Vec	electron_density (const Mat3N &points, SpinComponent spin=SpinComponent::Total) const
Mat3N	electron_density_gradient (const Mat3N &points) const
Vec	electron_density_mo (const Mat3N &points, int mo_index) const
Vec	mo_amplitude (const Mat3N &points, int mo_index, SpinComponent spin=SpinComponent::Total) const
	Signed amplitude psi_i(r) of MO i (0-based) at each point, in bohr^-3/2.
Mat3N	electron_density_mo_gradient (const Mat3N &points, int mo_index) const
Vec	electric_potential (const Mat3N &points) const
	ESP at points (bohr).
Vec	xtb_electric_potential (const Mat3N &points) const
	Point-multipole ESP from the xTB atomic charges and, when present, the CAMM dipoles and quadrupoles, with GFN2's damping of the dipole and quadrupole terms when the radii are stored.
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
std::string	method {"SCF"}
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}
bool	have_xtb_data {false}
double	xtb_scc_energy {0.0}
double	xtb_repulsion_energy {0.0}
double	xtb_dispersion_energy {0.0}
Vec	xtb_atomic_charges
Mat3N	xtb_atomic_dipoles
Mat	xtb_atomic_quadrupoles
Vec	xtb_multipole_radii
std::array< double, 2 >	xtb_multipole_damping_exponents {3.0, 4.0}
bool	xtb_converged {false}
int	xtb_n_iterations {0}
bool	have_correlation_data {false}
double	scf_reference_energy {0.0}
double	correlation_energy {0.0}
double	mp2_same_spin_energy {0.0}
double	mp2_opposite_spin_energy {0.0}
double	ccsd_correlation_energy {0.0}
double	triples_correction {0.0}
bool	converged {true}
	Whether the SCF that produced these orbitals converged.

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

ESP at points (bohr).

For a GFN2-xTB wavefunction this is GFN2's own electrostatic model, see xtb_electric_potential.

◆ electron_density()

Vec occ::qm::Wavefunction::electron_density	(	const Mat3N &	points,
		SpinComponent	spin = SpinComponent::Total ) 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()

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

static

◆ is_restricted()

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

inline

◆ load()

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

static

◆ lowdin_charges()

Vec occ::qm::Wavefunction::lowdin_charges ( ) const

Löwdin charges, from the diagonal of S^½ P S^½.

◆ mayer_bond_orders()

Mat occ::qm::Wavefunction::mayer_bond_orders ( ) const

Mayer bond orders B_AB = 2 Σ_{μ∈A,ν∈B} Σ_σ (P^σ S)_μν (P^σ S)_νμ, atoms × atoms with a zero diagonal.

Restricted and unrestricted only.

◆ mo_amplitude()

Vec occ::qm::Wavefunction::mo_amplitude	(	const Mat3N &	points,
		int	mo_index,
		SpinComponent	spin = SpinComponent::Total ) const

Signed amplitude psi_i(r) of MO i (0-based) at each point, in bohr^-3/2.

The overall sign of an orbital is arbitrary. For unrestricted wavefunctions spin must be Alpha or Beta.

◆ 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

◆ nuclear_charges() [1/2]

Vec occ::qm::Wavefunction::nuclear_charges ( ) const

inline

◆ nuclear_charges() [2/2]

Vec occ::qm::Wavefunction::nuclear_charges ( const IVec & nums ) const

inline

◆ overlap_matrix()

Mat occ::qm::Wavefunction::overlap_matrix ( ) const

◆ 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 )

◆ xtb_electric_potential()

Vec occ::qm::Wavefunction::xtb_electric_potential ( const Mat3N & points ) const

Point-multipole ESP from the xTB atomic charges and, when present, the CAMM dipoles and quadrupoles, with GFN2's damping of the dipole and quadrupole terms when the radii are stored.

Requires have_xtb_data.

Member Data Documentation

◆ atoms

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

◆ basis

AOBasis occ::qm::Wavefunction::basis

◆ ccsd_correlation_energy

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

◆ converged

bool occ::qm::Wavefunction::converged {true}

Whether the SCF that produced these orbitals converged.

Anything derived from an unconverged density is meaningless.

◆ correlation_energy

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

◆ energy

Energy occ::qm::Wavefunction::energy

◆ H

Mat occ::qm::Wavefunction::H

◆ have_correlation_data

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

◆ have_energies

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

◆ have_xdm_parameters

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

◆ have_xtb_data

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

◆ J

Mat occ::qm::Wavefunction::J

◆ K

Mat occ::qm::Wavefunction::K

◆ method

std::string occ::qm::Wavefunction::method {"SCF"}

◆ mo

MolecularOrbitals occ::qm::Wavefunction::mo

◆ mp2_opposite_spin_energy

double occ::qm::Wavefunction::mp2_opposite_spin_energy {0.0}

◆ mp2_same_spin_energy

double occ::qm::Wavefunction::mp2_same_spin_energy {0.0}

◆ 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}

◆ scf_reference_energy

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

◆ T

Mat occ::qm::Wavefunction::T

◆ triples_correction

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

◆ 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

◆ xtb_atomic_charges

Vec occ::qm::Wavefunction::xtb_atomic_charges

◆ xtb_atomic_dipoles

Mat3N occ::qm::Wavefunction::xtb_atomic_dipoles

◆ xtb_atomic_quadrupoles

Mat occ::qm::Wavefunction::xtb_atomic_quadrupoles

◆ xtb_converged

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

◆ xtb_dispersion_energy

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

◆ xtb_multipole_damping_exponents

std::array<double, 2> occ::qm::Wavefunction::xtb_multipole_damping_exponents {3.0, 4.0}

◆ xtb_multipole_radii

Vec occ::qm::Wavefunction::xtb_multipole_radii

◆ xtb_n_iterations

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

◆ xtb_repulsion_energy

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

◆ xtb_scc_energy

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

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

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

Public Member Functions

Static Public Member Functions

Public Attributes

Constructor & Destructor Documentation

◆ Wavefunction() [1/5]

◆ Wavefunction() [2/5]

◆ Wavefunction() [3/5]

◆ Wavefunction() [4/5]

◆ Wavefunction() [5/5]

Member Function Documentation

◆ apply_rotation()

◆ apply_transformation()

◆ apply_translation()

◆ atomic_numbers()

◆ charge()

◆ compute_density_matrix()

◆ electric_field()

◆ electric_potential()

◆ electron_density()

◆ electron_density_gradient()

◆ electron_density_mo()

◆ electron_density_mo_gradient()

◆ is_likely_wavefunction_filename()

◆ is_restricted()

◆ load()

◆ lowdin_charges()

◆ mayer_bond_orders()

◆ mo_amplitude()

◆ mulliken_charges()

◆ multiplicity()

◆ n_alpha()

◆ n_beta()

◆ nuclear_charges() [1/2]

◆ nuclear_charges() [2/2]

◆ overlap_matrix()

◆ positions()

◆ save() [1/2]

◆ save() [2/2]

◆ set_molecular_orbitals()

◆ symmetric_orthonormalize_molecular_orbitals()

◆ xtb_electric_potential()

Member Data Documentation

◆ atoms

◆ basis

◆ ccsd_correlation_energy

◆ converged

◆ correlation_energy

◆ energy

◆ H

◆ have_correlation_data

◆ have_energies

◆ have_xdm_parameters

◆ have_xtb_data

◆ J

◆ K

◆ method

◆ mo

◆ mp2_opposite_spin_energy

◆ mp2_same_spin_energy

◆ nbf

◆ num_electrons

◆ num_frozen_electrons

◆ scf_reference_energy

◆ T

◆ triples_correction

◆ V

◆ Vecp

◆ xdm_energy

◆ xdm_free_volumes

◆ xdm_moments

◆ xdm_polarizabilities

◆ xdm_volumes

◆ xtb_atomic_charges

◆ xtb_atomic_dipoles

◆ xtb_atomic_quadrupoles

◆ xtb_converged

◆ xtb_dispersion_energy

◆ xtb_multipole_damping_exponents

◆ xtb_multipole_radii

◆ xtb_n_iterations