occ::qm::IntegralEngine Class Reference

#include <integral_engine.h>

Classes
struct	IntegralResult

Public Types
using	ShellList = std::vector< Shell >
using	AtomList = std::vector< occ::core::Atom >
using	ShellPairList = std::vector< std::vector< size_t > >
using	IntEnv = cint::IntegralEnvironment
using	ShellKind = Shell::Kind
using	Op = cint::Operator

Public Member Functions
	IntegralEngine (const AtomList &at, const ShellList &sh)
	IntegralEngine (const AOBasis &basis)
auto	nbf () const noexcept
auto	nbf_aux () const noexcept
auto	nsh () const noexcept
auto	nsh_aux () const noexcept
const AOBasis &	aobasis () const
const AOBasis &	auxbasis () const
const auto &	env () const
auto &	env ()
const auto &	first_bf () const noexcept
const auto &	first_bf_aux () const noexcept
const auto &	shellpairs () const noexcept
const auto &	shells () const noexcept
void	set_auxiliary_basis (const ShellList &bs, bool dummy=false)
void	set_dummy_basis (const AtomList &dummy_atoms, const ShellList &bs)
void	clear_auxiliary_basis ()
bool	have_auxiliary_basis () const noexcept
bool	have_effective_core_potentials () const noexcept
Mat	one_electron_operator (Op op, bool use_shellpair_list=true) const
MatTriple	one_electron_operator_grad (Op op, bool use_shellpair_list=true) const
MatSix	one_electron_operator_hess (Op op, bool use_shellpair_list=true) const
Mat	effective_core_potential (bool use_shellpair_list=true) const
Mat	fock_operator (SpinorbitalKind, const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const
Mat	fock_operator_mixed_basis (const Mat &D, const AOBasis &D_bs, bool is_shell_diagonal)
MatTriple	fock_operator_grad (SpinorbitalKind, const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const
MatSix	fock_operator_hess (SpinorbitalKind, const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const
Mat	coulomb (SpinorbitalKind, const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const
MatTriple	coulomb_grad (SpinorbitalKind, const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const
MatSix	coulomb_hess (SpinorbitalKind, const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const
MatSix	exchange_hess (SpinorbitalKind, const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const
JKTriple	coulomb_exchange_grad (SpinorbitalKind, const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const
JKPair	coulomb_and_exchange (SpinorbitalKind, const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const
std::vector< Mat >	coulomb_list (SpinorbitalKind, const std::vector< MolecularOrbitals > &mos, const Mat &Schwarz=Mat()) const
std::vector< JKPair >	coulomb_and_exchange_list (SpinorbitalKind, const std::vector< MolecularOrbitals > &mos, const Mat &Schwarz=Mat()) const
Eigen::Tensor< double, 4 >	four_center_integrals_tensor (const Mat &Schwarz=Mat()) const
Mat	point_charge_potential (const std::vector< occ::core::PointCharge > &charges, double alpha=1e16)
Mat	wolf_point_charge_potential (const std::vector< occ::core::PointCharge > &charges, const std::vector< double > &partial_charges, double alpha, double cutoff_radius)
Vec	electric_potential (const MolecularOrbitals &mo, const Mat3N &points)
template<ShellKind kind>
void	compute_shellpairs (double threshold=1e-12)
Mat	rinv_operator_atom_center (size_t atom_index, bool use_shellpair_list=true) const
MatTriple	rinv_operator_grad_atom (size_t atom_index, bool use_shellpair_list=true) const
MatSix	rinv_operator_hess_atom (size_t atom_index, bool use_shellpair_list=true) const
Vec	multipole (int order, const MolecularOrbitals &mo, const Vec3 &origin={0, 0, 0}) const
Mat	schwarz () const
bool	is_spherical () const
void	set_effective_core_potentials (const ShellList &ecp_shells, const std::vector< int > &ecp_electrons)
double	range_separated_omega () const
void	set_range_separated_omega (double omega)
void	set_precision (double precision)
double	precision () const

Static Public Member Functions
static double	get_integral_8fold_symmetry (const Eigen::Tensor< double, 4 > &tensor, size_t i, size_t j, size_t k, size_t l, size_t n_ao)

Member Typedef Documentation

AtomList

using occ::qm::IntegralEngine::AtomList = std::vector<occ::core::Atom>

IntEnv

using occ::qm::IntegralEngine::IntEnv = cint::IntegralEnvironment

Op

using occ::qm::IntegralEngine::Op = cint::Operator

ShellKind

using occ::qm::IntegralEngine::ShellKind = Shell::Kind

ShellList

using occ::qm::IntegralEngine::ShellList = std::vector<Shell>

ShellPairList

using occ::qm::IntegralEngine::ShellPairList = std::vector<std::vector<size_t> >

Constructor & Destructor Documentation

IntegralEngine() [1/2]

occ::qm::IntegralEngine::IntegralEngine ( const AtomList &  at, const ShellList &  sh  )

inline

IntegralEngine() [2/2]

occ::qm::IntegralEngine::IntegralEngine ( const AOBasis &  basis )

inline

Member Function Documentation

aobasis()

const AOBasis & occ::qm::IntegralEngine::aobasis ( ) const

inline

auxbasis()

const AOBasis & occ::qm::IntegralEngine::auxbasis ( ) const

inline

clear_auxiliary_basis()

void occ::qm::IntegralEngine::clear_auxiliary_basis ( )

inline

compute_shellpairs()

template<ShellKind kind>

void occ::qm::IntegralEngine::compute_shellpairs ( double  threshold = 1e-12 )

inline

coulomb()

Mat occ::qm::IntegralEngine::coulomb	(	SpinorbitalKind	,
		const MolecularOrbitals &	mo,
		const Mat &	Schwarz = Mat()
	)		const

coulomb_and_exchange()

JKPair occ::qm::IntegralEngine::coulomb_and_exchange	(	SpinorbitalKind	,
		const MolecularOrbitals &	mo,
		const Mat &	Schwarz = Mat()
	)		const

coulomb_and_exchange_list()

std::vector< JKPair > occ::qm::IntegralEngine::coulomb_and_exchange_list	(	SpinorbitalKind	,
		const std::vector< MolecularOrbitals > &	mos,
		const Mat &	Schwarz = Mat()
	)		const

coulomb_exchange_grad()

JKTriple occ::qm::IntegralEngine::coulomb_exchange_grad	(	SpinorbitalKind	,
		const MolecularOrbitals &	mo,
		const Mat &	Schwarz = Mat()
	)		const

coulomb_grad()

MatTriple occ::qm::IntegralEngine::coulomb_grad	(	SpinorbitalKind	,
		const MolecularOrbitals &	mo,
		const Mat &	Schwarz = Mat()
	)		const

coulomb_hess()

MatSix occ::qm::IntegralEngine::coulomb_hess	(	SpinorbitalKind	,
		const MolecularOrbitals &	mo,
		const Mat &	Schwarz = Mat()
	)		const

coulomb_list()

std::vector< Mat > occ::qm::IntegralEngine::coulomb_list	(	SpinorbitalKind	,
		const std::vector< MolecularOrbitals > &	mos,
		const Mat &	Schwarz = Mat()
	)		const

effective_core_potential()

Mat occ::qm::IntegralEngine::effective_core_potential

(

bool

use_shellpair_list = true

)

const

electric_potential()

Vec occ::qm::IntegralEngine::electric_potential	(	const MolecularOrbitals &	mo,
		const Mat3N &	points
	)

env() [1/2]

auto & occ::qm::IntegralEngine::env ( )

inline

env() [2/2]

const auto & occ::qm::IntegralEngine::env ( ) const

inline

exchange_hess()

MatSix occ::qm::IntegralEngine::exchange_hess	(	SpinorbitalKind	,
		const MolecularOrbitals &	mo,
		const Mat &	Schwarz = Mat()
	)		const

first_bf()

const auto & occ::qm::IntegralEngine::first_bf ( ) const

inlinenoexcept

first_bf_aux()

const auto & occ::qm::IntegralEngine::first_bf_aux ( ) const

inlinenoexcept

fock_operator()

Mat occ::qm::IntegralEngine::fock_operator	(	SpinorbitalKind	,
		const MolecularOrbitals &	mo,
		const Mat &	Schwarz = Mat()
	)		const

fock_operator_grad()

MatTriple occ::qm::IntegralEngine::fock_operator_grad	(	SpinorbitalKind	,
		const MolecularOrbitals &	mo,
		const Mat &	Schwarz = Mat()
	)		const

fock_operator_hess()

MatSix occ::qm::IntegralEngine::fock_operator_hess	(	SpinorbitalKind	,
		const MolecularOrbitals &	mo,
		const Mat &	Schwarz = Mat()
	)		const

fock_operator_mixed_basis()

Mat occ::qm::IntegralEngine::fock_operator_mixed_basis	(	const Mat &	D,
		const AOBasis &	D_bs,
		bool	is_shell_diagonal
	)

four_center_integrals_tensor()

Eigen::Tensor< double, 4 > occ::qm::IntegralEngine::four_center_integrals_tensor

(

const Mat &

Schwarz = Mat()

)

const

get_integral_8fold_symmetry()

static double occ::qm::IntegralEngine::get_integral_8fold_symmetry ( const Eigen::Tensor< double, 4 > &  tensor, size_t  i, size_t  j, size_t  k, size_t  l, size_t  n_ao  )

static

have_auxiliary_basis()

bool occ::qm::IntegralEngine::have_auxiliary_basis ( ) const

inlinenoexcept

have_effective_core_potentials()

bool occ::qm::IntegralEngine::have_effective_core_potentials ( ) const

inlinenoexcept

is_spherical()

bool occ::qm::IntegralEngine::is_spherical ( ) const

inline

multipole()

Vec occ::qm::IntegralEngine::multipole	(	int	order,
		const MolecularOrbitals &	mo,
		const Vec3 &	origin = {0, 0, 0}
	)		const

nbf()

auto occ::qm::IntegralEngine::nbf ( ) const

inlinenoexcept

nbf_aux()

auto occ::qm::IntegralEngine::nbf_aux ( ) const

inlinenoexcept

nsh()

auto occ::qm::IntegralEngine::nsh ( ) const

inlinenoexcept

nsh_aux()

auto occ::qm::IntegralEngine::nsh_aux ( ) const

inlinenoexcept

one_electron_operator()

Mat occ::qm::IntegralEngine::one_electron_operator	(	Op	op,
		bool	use_shellpair_list = true
	)		const

one_electron_operator_grad()

MatTriple occ::qm::IntegralEngine::one_electron_operator_grad	(	Op	op,
		bool	use_shellpair_list = true
	)		const

one_electron_operator_hess()

MatSix occ::qm::IntegralEngine::one_electron_operator_hess	(	Op	op,
		bool	use_shellpair_list = true
	)		const

point_charge_potential()

Mat occ::qm::IntegralEngine::point_charge_potential	(	const std::vector< occ::core::PointCharge > &	charges,
		double	alpha = 1e16
	)

precision()

double occ::qm::IntegralEngine::precision ( ) const

inline

range_separated_omega()

double occ::qm::IntegralEngine::range_separated_omega ( ) const

inline

rinv_operator_atom_center()

Mat occ::qm::IntegralEngine::rinv_operator_atom_center	(	size_t	atom_index,
		bool	use_shellpair_list = true
	)		const

rinv_operator_grad_atom()

MatTriple occ::qm::IntegralEngine::rinv_operator_grad_atom	(	size_t	atom_index,
		bool	use_shellpair_list = true
	)		const

rinv_operator_hess_atom()

MatSix occ::qm::IntegralEngine::rinv_operator_hess_atom	(	size_t	atom_index,
		bool	use_shellpair_list = true
	)		const

schwarz()

Mat occ::qm::IntegralEngine::schwarz

(

)

const

set_auxiliary_basis()

void occ::qm::IntegralEngine::set_auxiliary_basis ( const ShellList &  bs, bool  dummy = false  )

inline

set_dummy_basis()

void occ::qm::IntegralEngine::set_dummy_basis ( const AtomList &  dummy_atoms, const ShellList &  bs  )

inline

set_effective_core_potentials()

void occ::qm::IntegralEngine::set_effective_core_potentials	(	const ShellList &	ecp_shells,
		const std::vector< int > &	ecp_electrons
	)

set_precision()

void occ::qm::IntegralEngine::set_precision ( double  precision )

inline

set_range_separated_omega()

void occ::qm::IntegralEngine::set_range_separated_omega ( double  omega )

inline

shellpairs()

const auto & occ::qm::IntegralEngine::shellpairs ( ) const

inlinenoexcept

shells()

const auto & occ::qm::IntegralEngine::shells ( ) const

inlinenoexcept

wolf_point_charge_potential()

Mat occ::qm::IntegralEngine::wolf_point_charge_potential	(	const std::vector< occ::core::PointCharge > &	charges,
		const std::vector< double > &	partial_charges,
		double	alpha,
		double	cutoff_radius
	)

---

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

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