#include <scf.h>

Collaboration diagram for occ::qm::SCFContext:

Public Attributes
Mat	S
Mat	T
Mat	V
Mat	H
Mat	K
Mat	F
Mat	V_ext
Mat	Vecp
int	n_electrons {0}
int	n_frozen_electrons {0}
int	n_occ {0}
int	n_unpaired_electrons {0}
size_t	nbf {0}
bool	converged {false}
CanonicalOrthogonalizer	orthogonalizer
occ::core::EnergyComponents	energy
occ::qm::MolecularOrbitals	mo
std::string	external_potential_label
	Energy-key suffix for the active external-potential contribution; empty when none is set.

Member Data Documentation

◆ converged

bool occ::qm::SCFContext::converged {false}

◆ energy

occ::core::EnergyComponents occ::qm::SCFContext::energy

◆ external_potential_label

std::string occ::qm::SCFContext::external_potential_label

Energy-key suffix for the active external-potential contribution; empty when none is set.

When non-empty, SCF reports nuclear.<label> / electronic.<label> and folds them into total.

◆ F

Mat occ::qm::SCFContext::F

◆ H

Mat occ::qm::SCFContext::H

◆ K

Mat occ::qm::SCFContext::K

◆ mo

occ::qm::MolecularOrbitals occ::qm::SCFContext::mo

◆ n_electrons

int occ::qm::SCFContext::n_electrons {0}

◆ n_frozen_electrons

int occ::qm::SCFContext::n_frozen_electrons {0}

◆ n_occ

int occ::qm::SCFContext::n_occ {0}

◆ n_unpaired_electrons

int occ::qm::SCFContext::n_unpaired_electrons {0}

◆ nbf

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

◆ orthogonalizer

CanonicalOrthogonalizer occ::qm::SCFContext::orthogonalizer

◆ S

Mat occ::qm::SCFContext::S

◆ T

Mat occ::qm::SCFContext::T

◆ V

Mat occ::qm::SCFContext::V

◆ V_ext

Mat occ::qm::SCFContext::V_ext

◆ Vecp

Mat occ::qm::SCFContext::Vecp

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

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

Public Attributes