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occ::qm::SCFContext Struct Reference

#include <scf.h>

Collaboration diagram for occ::qm::SCFContext:
[legend]

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
 
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}

◆ orthogonalizer

CanonicalOrthogonalizer occ::qm::SCFContext::orthogonalizer

◆ 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

◆ 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: