occ::qm::SCFMethodBase Class Reference

#include <scf_method.h>

Inheritance diagram for occ::qm::SCFMethodBase:

Public Member Functions
	SCFMethodBase (const std::vector< core::Atom > &)
const auto &	atoms () const
int	system_charge () const
int	total_electrons () const
int	active_electrons () const
const auto &	frozen_electrons () const
Vec3	center_of_mass () const
void	set_system_charge (int charge)
double	nuclear_repulsion_energy () const
Mat3N	nuclear_repulsion_gradient () const
Vec	nuclear_electric_potential_contribution (const Mat3N &) const
Mat3N	nuclear_electric_field_contribution (const Mat3N &) const
void	set_frozen_electrons (const std::vector< int > &)

Protected Member Functions
void	update_electron_count ()

Protected Attributes
int	m_charge {0}
int	m_num_electrons {0}
int	m_num_frozen {0}
std::vector< occ::core::Atom >	m_atoms
std::vector< int >	m_frozen_electrons

Constructor & Destructor Documentation

SCFMethodBase()

occ::qm::SCFMethodBase::SCFMethodBase

(

const std::vector< core::Atom > &

)

Member Function Documentation

active_electrons()

int occ::qm::SCFMethodBase::active_electrons ( ) const

inline

atoms()

const auto & occ::qm::SCFMethodBase::atoms ( ) const

inline

center_of_mass()

Vec3 occ::qm::SCFMethodBase::center_of_mass

(

)

const

frozen_electrons()

const auto & occ::qm::SCFMethodBase::frozen_electrons ( ) const

inline

nuclear_electric_field_contribution()

Mat3N occ::qm::SCFMethodBase::nuclear_electric_field_contribution

(

const Mat3N &

)

const

nuclear_electric_potential_contribution()

Vec occ::qm::SCFMethodBase::nuclear_electric_potential_contribution

(

const Mat3N &

)

const

nuclear_repulsion_energy()

double occ::qm::SCFMethodBase::nuclear_repulsion_energy

(

)

const

nuclear_repulsion_gradient()

Mat3N occ::qm::SCFMethodBase::nuclear_repulsion_gradient

(

)

const

set_frozen_electrons()

void occ::qm::SCFMethodBase::set_frozen_electrons

(

const std::vector< int > &

)

set_system_charge()

void occ::qm::SCFMethodBase::set_system_charge

(

int

charge

)

system_charge()

int occ::qm::SCFMethodBase::system_charge ( ) const

inline

total_electrons()

int occ::qm::SCFMethodBase::total_electrons ( ) const

inline

update_electron_count()

void occ::qm::SCFMethodBase::update_electron_count ( )

inlineprotected

Member Data Documentation

m_atoms

std::vector<occ::core::Atom> occ::qm::SCFMethodBase::m_atoms

protected

m_charge

int occ::qm::SCFMethodBase::m_charge {0}

protected

m_frozen_electrons

std::vector<int> occ::qm::SCFMethodBase::m_frozen_electrons

protected

m_num_electrons

int occ::qm::SCFMethodBase::m_num_electrons {0}

protected

m_num_frozen

int occ::qm::SCFMethodBase::m_num_frozen {0}

protected

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

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