#include <dft.h>

Inheritance diagram for occ::dft::DFT:

Collaboration diagram for occ::dft::DFT:

Public Member Functions
	DFT (const std::string &, const qm::AOBasis &, const GridSettings &={})

const auto &	aobasis () const

auto	nbf () const

void	set_integration_grid (const GridSettings &={})

void	set_nlc_grid (const qm::AOBasis &basis, const GridSettings &settings={110, 50, 50, 1e-7, false})

void	set_density_fitting_basis (const std::string &density_fitting_basis)

void	set_density_fitting_policy (qm::IntegralEngineDF::Policy policy)

void	set_precision (double precision)

double	integral_precision () const

DFT	with_new_basis (const qm::AOBasis &new_basis) const
	Create a new DFT instance with the same settings but different basis.

double	exchange_correlation_energy () const

double	exchange_energy_total () const

bool	usual_scf_energy () const

void	update_scf_energy (occ::core::EnergyComponents &energy, bool incremental) const

bool	supports_incremental_fock_build () const

bool	have_effective_core_potentials () const

int	density_derivative () const

double	exact_exchange_factor () const

RangeSeparatedParameters	range_separated_parameters () const

double	nuclear_point_charge_interaction_energy (const PointChargeList &pc) const

auto	compute_kinetic_matrix () const

auto	compute_overlap_matrix () const

auto	compute_overlap_matrix_for_basis (const occ::qm::AOBasis &bs) const

auto	compute_nuclear_attraction_matrix () const

auto	compute_effective_core_potential_matrix () const

auto	compute_point_charge_interaction_matrix (const PointChargeList &point_charges) const

auto	compute_schwarz_ints () const

template<unsigned int order = 1>
auto	compute_electronic_multipoles (const MolecularOrbitals &mo, const Vec3 &o={0.0, 0.0, 0.0}) const

template<unsigned int order = 1>
auto	compute_nuclear_multipoles (const Vec3 &o={0.0, 0.0, 0.0}) const

template<unsigned int order = 1>
auto	compute_multipoles (const MolecularOrbitals &mo, const Vec3 &o={0.0, 0.0, 0.0}) const

template<int derivative_order, SpinorbitalKind spinorbital_kind = SpinorbitalKind::Restricted>
Mat	compute_K_dft (const MolecularOrbitals &mo, const Mat &Schwarz)

Mat	compute_J (const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const

Mat	compute_vxc (const MolecularOrbitals &mo, const Mat &Schwarz=Mat())

qm::JKPair	compute_JK (const MolecularOrbitals &mo, const Mat &Schwarz=Mat())

bool	have_nonlocal_correlation () const

double	post_scf_nlc_correction (const MolecularOrbitals &mo)

Mat3N	compute_nlc_gradient (const MolecularOrbitals &mo) const

Mat	compute_fock (const MolecularOrbitals &mo, const Mat &Schwarz=Mat())

MatTriple	compute_fock_gradient (const MolecularOrbitals &mo, const Mat &Schwarz=Mat())

const auto &	hf () const

Mat	compute_fock_mixed_basis (const MolecularOrbitals &mo_bs, const qm::AOBasis &bs, bool is_shell_diagonal)

Vec	electronic_electric_potential_contribution (const MolecularOrbitals &mo, const Mat3N &pts) const

Mat3N	electronic_electric_field_contribution (const MolecularOrbitals &mo, const Mat3N &pts) const

Mat3N	compute_xc_gradient (const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const
	Calculate the DFT exchange-correlation contribution to the atomic gradient.

Mat3N	additional_atomic_gradients (const MolecularOrbitals &mo) const

Mat3N	nuclear_repulsion_gradient () const
	Calculate the nuclear repulsion contribution to the atomic gradient.

MatTriple	compute_overlap_gradient () const
	Calculate gradients for specific DFT components.

MatTriple	compute_kinetic_gradient () const

MatTriple	compute_nuclear_attraction_gradient () const

MatTriple	compute_rinv_gradient_for_atom (size_t atom) const

qm::JKTriple	compute_JK_gradient (const MolecularOrbitals &mo, const Mat &Schwarz=Mat())

MatTriple	compute_J_gradient (const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const

void	update_core_hamiltonian (const MolecularOrbitals &mo, Mat &H)

void	set_method (const std::string &method_string)

const std::string &	method_string () const

const auto &	functionals () const

std::string	name () const

void	set_block_size (size_t blocksize)

Public Member Functions inherited from occ::qm::SCFMethodBase
	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 > &)

Additional Inherited Members
Protected Member Functions inherited from occ::qm::SCFMethodBase
void	update_electron_count ()

Protected Attributes inherited from occ::qm::SCFMethodBase
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

◆ DFT()

occ::dft::DFT::DFT	(	const std::string &	,
		const qm::AOBasis &	,
		const GridSettings &	= `{}`
	)

Member Function Documentation

◆ additional_atomic_gradients()

Mat3N occ::dft::DFT::additional_atomic_gradients ( const MolecularOrbitals & mo ) const

inline

◆ aobasis()

const auto & occ::dft::DFT::aobasis ( ) const

inline

◆ compute_effective_core_potential_matrix()

auto occ::dft::DFT::compute_effective_core_potential_matrix ( ) const

inline

◆ compute_electronic_multipoles()

template<unsigned int order = 1>

auto occ::dft::DFT::compute_electronic_multipoles	(	const MolecularOrbitals &	mo,
		const Vec3 &	o = `{0.0, 0.0, 0.0}`
	)		const

inline

◆ compute_fock()

Mat occ::dft::DFT::compute_fock	(	const MolecularOrbitals &	mo,
		const Mat &	Schwarz = `Mat()`
	)

inline

◆ compute_fock_gradient()

MatTriple occ::dft::DFT::compute_fock_gradient	(	const MolecularOrbitals &	mo,
		const Mat &	Schwarz = `Mat()`
	)

◆ compute_fock_mixed_basis()

Mat occ::dft::DFT::compute_fock_mixed_basis	(	const MolecularOrbitals &	mo_bs,
		const qm::AOBasis &	bs,
		bool	is_shell_diagonal
	)

inline

◆ compute_J()

Mat occ::dft::DFT::compute_J	(	const MolecularOrbitals &	mo,
		const Mat &	Schwarz = `Mat()`
	)		const

inline

◆ compute_J_gradient()

MatTriple occ::dft::DFT::compute_J_gradient	(	const MolecularOrbitals &	mo,
		const Mat &	Schwarz = `Mat()`
	)		const

inline

◆ compute_JK()

qm::JKPair occ::dft::DFT::compute_JK	(	const MolecularOrbitals &	mo,
		const Mat &	Schwarz = `Mat()`
	)

inline

◆ compute_JK_gradient()

qm::JKTriple occ::dft::DFT::compute_JK_gradient	(	const MolecularOrbitals &	mo,
		const Mat &	Schwarz = `Mat()`
	)

◆ compute_K_dft()

template<int derivative_order, SpinorbitalKind spinorbital_kind = SpinorbitalKind::Restricted>

Mat occ::dft::DFT::compute_K_dft	(	const MolecularOrbitals &	mo,
		const Mat &	Schwarz
	)

inline

◆ compute_kinetic_gradient()

MatTriple occ::dft::DFT::compute_kinetic_gradient ( ) const

inline

◆ compute_kinetic_matrix()

auto occ::dft::DFT::compute_kinetic_matrix ( ) const

inline

◆ compute_multipoles()

template<unsigned int order = 1>

auto occ::dft::DFT::compute_multipoles	(	const MolecularOrbitals &	mo,
		const Vec3 &	o = `{0.0, 0.0, 0.0}`
	)		const

inline

◆ compute_nlc_gradient()

Mat3N occ::dft::DFT::compute_nlc_gradient ( const MolecularOrbitals & mo ) const

inline

◆ compute_nuclear_attraction_gradient()

MatTriple occ::dft::DFT::compute_nuclear_attraction_gradient ( ) const

inline

◆ compute_nuclear_attraction_matrix()

auto occ::dft::DFT::compute_nuclear_attraction_matrix ( ) const

inline

◆ compute_nuclear_multipoles()

template<unsigned int order = 1>

auto occ::dft::DFT::compute_nuclear_multipoles ( const Vec3 & o = {0.0, 0.0, 0.0} ) const

inline

◆ compute_overlap_gradient()

MatTriple occ::dft::DFT::compute_overlap_gradient ( ) const

inline

Calculate gradients for specific DFT components.

◆ compute_overlap_matrix()

auto occ::dft::DFT::compute_overlap_matrix ( ) const

inline

◆ compute_overlap_matrix_for_basis()

auto occ::dft::DFT::compute_overlap_matrix_for_basis ( const occ::qm::AOBasis & bs ) const

inline

◆ compute_point_charge_interaction_matrix()

auto occ::dft::DFT::compute_point_charge_interaction_matrix ( const PointChargeList & point_charges ) const

inline

◆ compute_rinv_gradient_for_atom()

MatTriple occ::dft::DFT::compute_rinv_gradient_for_atom ( size_t atom ) const

inline

◆ compute_schwarz_ints()

auto occ::dft::DFT::compute_schwarz_ints ( ) const

inline

◆ compute_vxc()

Mat occ::dft::DFT::compute_vxc	(	const MolecularOrbitals &	mo,
		const Mat &	Schwarz = `Mat()`
	)

inline

◆ compute_xc_gradient()

Mat3N occ::dft::DFT::compute_xc_gradient	(	const MolecularOrbitals &	mo,
		const Mat &	Schwarz = `Mat()`
	)		const

Calculate the DFT exchange-correlation contribution to the atomic gradient.

Parameters

mo	Molecular orbitals

Returns: Matrix of gradients with dimensions 3 x natoms

◆ density_derivative()

int occ::dft::DFT::density_derivative ( ) const

◆ electronic_electric_field_contribution()

Mat3N occ::dft::DFT::electronic_electric_field_contribution	(	const MolecularOrbitals &	mo,
		const Mat3N &	pts
	)		const

inline

◆ electronic_electric_potential_contribution()

Vec occ::dft::DFT::electronic_electric_potential_contribution	(	const MolecularOrbitals &	mo,
		const Mat3N &	pts
	)		const

inline

◆ exact_exchange_factor()

double occ::dft::DFT::exact_exchange_factor ( ) const

inline

◆ exchange_correlation_energy()

double occ::dft::DFT::exchange_correlation_energy ( ) const

inline

◆ exchange_energy_total()

double occ::dft::DFT::exchange_energy_total ( ) const

inline

◆ functionals()

const auto & occ::dft::DFT::functionals ( ) const

inline

◆ have_effective_core_potentials()

bool occ::dft::DFT::have_effective_core_potentials ( ) const

inline

◆ have_nonlocal_correlation()

bool occ::dft::DFT::have_nonlocal_correlation ( ) const

inline

◆ hf()

const auto & occ::dft::DFT::hf ( ) const

inline

◆ integral_precision()

double occ::dft::DFT::integral_precision ( ) const

inline

◆ method_string()

const std::string & occ::dft::DFT::method_string ( ) const

inline

◆ name()

std::string occ::dft::DFT::name ( ) const

inline

◆ nbf()

auto occ::dft::DFT::nbf ( ) const

inline

◆ nuclear_point_charge_interaction_energy()

double occ::dft::DFT::nuclear_point_charge_interaction_energy ( const PointChargeList & pc ) const

inline

◆ nuclear_repulsion_gradient()

Mat3N occ::dft::DFT::nuclear_repulsion_gradient ( ) const

inline

Calculate the nuclear repulsion contribution to the atomic gradient.

Returns: Matrix of gradients with dimensions 3 x natoms

◆ post_scf_nlc_correction()

double occ::dft::DFT::post_scf_nlc_correction ( const MolecularOrbitals & mo )

inline

◆ range_separated_parameters()

RangeSeparatedParameters occ::dft::DFT::range_separated_parameters ( ) const

◆ set_block_size()

void occ::dft::DFT::set_block_size ( size_t blocksize )

inline

◆ set_density_fitting_basis()

void occ::dft::DFT::set_density_fitting_basis ( const std::string & density_fitting_basis )

inline

◆ set_density_fitting_policy()

void occ::dft::DFT::set_density_fitting_policy ( qm::IntegralEngineDF::Policy policy )

inline

◆ set_integration_grid()

void occ::dft::DFT::set_integration_grid ( const GridSettings & = {} )

◆ set_method()

void occ::dft::DFT::set_method ( const std::string & method_string )

◆ set_nlc_grid()

void occ::dft::DFT::set_nlc_grid	(	const qm::AOBasis &	basis,
		const GridSettings &	settings = `{110, 50, 50, 1e-7, false}`
	)

◆ set_precision()

void occ::dft::DFT::set_precision ( double precision )

inline

◆ supports_incremental_fock_build()

bool occ::dft::DFT::supports_incremental_fock_build ( ) const

inline

◆ update_core_hamiltonian()

void occ::dft::DFT::update_core_hamiltonian	(	const MolecularOrbitals &	mo,
		Mat &	H
	)

inline

◆ update_scf_energy()

void occ::dft::DFT::update_scf_energy	(	occ::core::EnergyComponents &	energy,
		bool	incremental
	)		const

inline

◆ usual_scf_energy()

bool occ::dft::DFT::usual_scf_energy ( ) const

inline

◆ with_new_basis()

DFT occ::dft::DFT::with_new_basis ( const qm::AOBasis & new_basis ) const

Create a new DFT instance with the same settings but different basis.

Parameters

new_basis The new basis set to use

Returns: New DFT instance

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

/home/runner/work/occ/occ/include/occ/dft/dft.h

Public Member Functions

Additional Inherited Members

Constructor & Destructor Documentation

◆ DFT()

Member Function Documentation

◆ additional_atomic_gradients()

◆ aobasis()

◆ compute_effective_core_potential_matrix()

◆ compute_electronic_multipoles()

◆ compute_fock()

◆ compute_fock_gradient()

◆ compute_fock_mixed_basis()

◆ compute_J()

◆ compute_J_gradient()

◆ compute_JK()

◆ compute_JK_gradient()

◆ compute_K_dft()

◆ compute_kinetic_gradient()

◆ compute_kinetic_matrix()

◆ compute_multipoles()

◆ compute_nlc_gradient()

◆ compute_nuclear_attraction_gradient()

◆ compute_nuclear_attraction_matrix()

◆ compute_nuclear_multipoles()

◆ compute_overlap_gradient()

◆ compute_overlap_matrix()

◆ compute_overlap_matrix_for_basis()

◆ compute_point_charge_interaction_matrix()

◆ compute_rinv_gradient_for_atom()

◆ compute_schwarz_ints()

◆ compute_vxc()

◆ compute_xc_gradient()

◆ density_derivative()

◆ electronic_electric_field_contribution()

◆ electronic_electric_potential_contribution()

◆ exact_exchange_factor()

◆ exchange_correlation_energy()

◆ exchange_energy_total()

◆ functionals()

◆ have_effective_core_potentials()

◆ have_nonlocal_correlation()

◆ hf()

◆ integral_precision()

◆ method_string()

◆ name()

◆ nbf()

◆ nuclear_point_charge_interaction_energy()

◆ nuclear_repulsion_gradient()

◆ post_scf_nlc_correction()

◆ range_separated_parameters()

◆ set_block_size()

◆ set_density_fitting_basis()

◆ set_density_fitting_policy()

◆ set_integration_grid()

◆ set_method()

◆ set_nlc_grid()

◆ set_precision()

◆ supports_incremental_fock_build()

◆ update_core_hamiltonian()

◆ update_scf_energy()

◆ usual_scf_energy()

◆ with_new_basis()