occ::qm::PostHFMethod Class Reference

#include <post_hf_method.h>

Inheritance diagram for occ::qm::PostHFMethod:

Collaboration diagram for occ::qm::PostHFMethod:

Public Member Functions
	PostHFMethod (const AOBasis &basis, const MolecularOrbitals &mo, double scf_energy)
virtual	~PostHFMethod ()=default
virtual double	compute_correlation_energy ()=0
const MolecularOrbitals &	molecular_orbitals () const
const IntegralEngine &	ao_engine () const
const MOIntegralEngine &	mo_engine () const
double	scf_energy () const
double	correlation_energy () const
double	total_energy () const

Protected Member Functions
size_t	n_occupied () const
size_t	n_virtual () const
size_t	n_ao () const

Protected Attributes
const MolecularOrbitals &	m_mo
std::unique_ptr< IntegralEngine >	m_ao_engine
std::unique_ptr< MOIntegralEngine >	m_mo_engine
double	m_scf_energy
double	m_correlation_energy = 0.0

Constructor & Destructor Documentation

PostHFMethod()

occ::qm::PostHFMethod::PostHFMethod	(	const AOBasis &	basis,
		const MolecularOrbitals &	mo,
		double	scf_energy
	)

~PostHFMethod()

virtual occ::qm::PostHFMethod::~PostHFMethod ( )

virtualdefault

Member Function Documentation

ao_engine()

const IntegralEngine & occ::qm::PostHFMethod::ao_engine ( ) const

inline

compute_correlation_energy()

virtual double occ::qm::PostHFMethod::compute_correlation_energy ( )

pure virtual

Implemented in occ::qm::MP2.

correlation_energy()

double occ::qm::PostHFMethod::correlation_energy ( ) const

inline

mo_engine()

const MOIntegralEngine & occ::qm::PostHFMethod::mo_engine ( ) const

inline

molecular_orbitals()

const MolecularOrbitals & occ::qm::PostHFMethod::molecular_orbitals ( ) const

inline

n_ao()

size_t occ::qm::PostHFMethod::n_ao ( ) const

inlineprotected

n_occupied()

size_t occ::qm::PostHFMethod::n_occupied ( ) const

inlineprotected

n_virtual()

size_t occ::qm::PostHFMethod::n_virtual ( ) const

inlineprotected

scf_energy()

double occ::qm::PostHFMethod::scf_energy ( ) const

inline

total_energy()

double occ::qm::PostHFMethod::total_energy ( ) const

inline

Member Data Documentation

m_ao_engine

std::unique_ptr<IntegralEngine> occ::qm::PostHFMethod::m_ao_engine

protected

m_correlation_energy

double occ::qm::PostHFMethod::m_correlation_energy = 0.0

protected

m_mo

const MolecularOrbitals& occ::qm::PostHFMethod::m_mo

protected

m_mo_engine

std::unique_ptr<MOIntegralEngine> occ::qm::PostHFMethod::m_mo_engine

protected

m_scf_energy

double occ::qm::PostHFMethod::m_scf_energy

protected

---

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

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