occ::qm::SCFContext Struct Reference

#include <scf.h>

Collaboration diagram for occ::qm::SCFContext:

Public Attributes
Mat	S
Mat	T
Mat	V
Mat	H
Mat	K
Mat	X
Mat	Xinv
Mat	F
Mat	Vpc
Mat	Vecp
double	XtX_condition_number {0.0}
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}
occ::core::EnergyComponents	energy
occ::qm::MolecularOrbitals	mo
PointChargeList	point_charges

Member Data Documentation

converged

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

energy

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

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}

point_charges

PointChargeList occ::qm::SCFContext::point_charges

S

Mat occ::qm::SCFContext::S

T

Mat occ::qm::SCFContext::T

V

Mat occ::qm::SCFContext::V

Vecp

Mat occ::qm::SCFContext::Vecp

Vpc

Mat occ::qm::SCFContext::Vpc

X

Mat occ::qm::SCFContext::X

Xinv

Mat occ::qm::SCFContext::Xinv

XtX_condition_number

double occ::qm::SCFContext::XtX_condition_number {0.0}

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

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