occ::qm::MP2 Class Reference

#include <mp2.h>

Inheritance diagram for occ::qm::MP2:

Collaboration diagram for occ::qm::MP2:

Classes
struct	Results

Public Types
enum	Algorithm { Conventional , RI }

Public Member Functions
	MP2 (const AOBasis &basis, const MolecularOrbitals &mo, double scf_energy)
	MP2 (const AOBasis &basis, const AOBasis &aux_basis, const MolecularOrbitals &mo, double scf_energy)
double	compute_correlation_energy () override
void	set_frozen_core (size_t n_frozen)
void	set_frozen_core_auto ()
void	set_virtual_cutoff_energy (double cutoff_hartree)
void	set_max_virtuals (size_t max_virt)
void	set_orbital_energy_cutoffs (double e_min=-1.5, double e_max=1000.0)
void	set_algorithm (Algorithm alg)
Algorithm	algorithm () const
const Results &	results () const
void	set_scs_parameters (double c_ss=1.0/3.0, double c_os=1.2)
Public Member Functions inherited from occ::qm::PostHFMethod
	PostHFMethod (const AOBasis &basis, const MolecularOrbitals &mo, double scf_energy)
virtual	~PostHFMethod ()=default
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

Additional Inherited Members
Protected Member Functions inherited from occ::qm::PostHFMethod
size_t	n_occupied () const
size_t	n_virtual () const
size_t	n_ao () const
Protected Attributes inherited from occ::qm::PostHFMethod
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

Member Enumeration Documentation

Algorithm

enum occ::qm::MP2::Algorithm

Enumerator
Conventional
RI

Constructor & Destructor Documentation

MP2() [1/2]

occ::qm::MP2::MP2	(	const AOBasis &	basis,
		const MolecularOrbitals &	mo,
		double	scf_energy
	)

MP2() [2/2]

occ::qm::MP2::MP2	(	const AOBasis &	basis,
		const AOBasis &	aux_basis,
		const MolecularOrbitals &	mo,
		double	scf_energy
	)

Member Function Documentation

algorithm()

Algorithm occ::qm::MP2::algorithm ( ) const

inline

compute_correlation_energy()

double occ::qm::MP2::compute_correlation_energy ( )

overridevirtual

Implements occ::qm::PostHFMethod.

results()

const Results & occ::qm::MP2::results ( ) const

inline

set_algorithm()

void occ::qm::MP2::set_algorithm ( Algorithm  alg )

inline

set_frozen_core()

void occ::qm::MP2::set_frozen_core ( size_t  n_frozen )

inline

set_frozen_core_auto()

void occ::qm::MP2::set_frozen_core_auto

(

)

set_max_virtuals()

void occ::qm::MP2::set_max_virtuals ( size_t  max_virt )

inline

set_orbital_energy_cutoffs()

void occ::qm::MP2::set_orbital_energy_cutoffs ( double  e_min = -1.5, double  e_max = 1000.0  )

inline

set_scs_parameters()

void occ::qm::MP2::set_scs_parameters ( double  c_ss = 1.0/3.0, double  c_os = 1.2  )

inline

set_virtual_cutoff_energy()

void occ::qm::MP2::set_virtual_cutoff_energy ( double  cutoff_hartree )

inline

---

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

• /home/runner/work/occ/occ/include/occ/qm/mp2.h