#include <integral_engine.h>

Classes
struct	IntegralResult
struct	NoShellPairs

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 AtomList &at, const ShellList &sh, NoShellPairs)
	IntegralEngine (const AOBasis &basis)
	IntegralEngine (const AOBasis &basis, NoShellPairs)
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
std::vector< MatTriple >	multipole_operator_grad (Op op, bool use_shellpair_list=true) const
	Multipole AO matrices with the gradient operator on the ket.
MatSix	one_electron_operator_hess (Op op, bool use_shellpair_list=true) const
Mat	effective_core_potential (bool use_shellpair_list=true) const
Mat3N	effective_core_potential_gradient (const Mat &D, bool use_shellpair_list=true) const
	Nuclear gradient of Tr(D V_ecp), per atom (3 x natoms).
Mat	effective_core_potential_hessian (const Mat &P) const
	Skeleton ECP Hessian sum P d2 V_ecp / dR dR (3N x 3N), P the total density.
void	add_effective_core_potential_derivatives (std::vector< Mat > &H1) const
	Add dV_ecp/dR for every nuclear coordinate into H1 (3N matrices).
double	effective_nuclear_charge (size_t atom) const
	Nuclear charge each atom's operators carry: Z minus its ECP electrons.
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
Mat	one_electron_hessian (const Mat &P, const Mat &Q) const
	Skeleton one-electron Hessian (3N x 3N): sum P h^{xy} - sum Q S^{xy} for total density P and total energy-weighted density Q, including the nuclear-attraction operator-centre terms.
void	one_electron_derivative_matrices (std::vector< Mat > &S1, std::vector< Mat > &H1) const
	First-derivative AO matrices for every nuclear coordinate (index 3 * atom + xyz): S^{(x)} and h^{(x)} = T^{(x)} + V^{(x)}, the latter including the Hellmann-Feynman operator derivative.
Mat	jk_hessian (const MolecularOrbitals &mo, double jf, double kf, const Mat &Schwarz=Mat()) const
	Skeleton two-electron Hessian (3N x 3N) of jf * E_J + kf * E_K at fixed density, contracted over unique quartets with second-derivative integrals; blocks of the omitted centre by translational invariance.
std::vector< Mat >	jk_derivative_fock (const MolecularOrbitals &mo, double jf, double kf, const Mat &Schwarz=Mat()) const
	Skeleton two-electron Fock derivatives for every nuclear coordinate: jf J^{(x)}[P_total] - kf K^{(x)}[P_spin], derivative integrals with the density held fixed.
std::vector< Mat >	coulomb_exchange_response (const std::vector< Mat > &D, double jf, double kf, const Mat &Schwarz=Mat(), size_t exchange_only=0) const
	Restricted two-electron response for a batch of symmetric per-spin densities: jf * 2 J[D1] - kf * K[D1] for each, the last exchange_only of them without the Coulomb term.
Mat3N	jk_gradient (const MolecularOrbitals &mo, double jf, double kf, const Mat &Schwarz=Mat()) const
	Nuclear gradient (3 x natom) of the two-electron energy jf * E_J[D] + kf * E_K[D] where E_K is the full exact-exchange energy (negative), so a global hybrid passes kf = its exact-exchange fraction and Coulomb-only passes kf = 0.
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	four_center_integrals_packed (const Mat &Schwarz=Mat()) const
	Unique AO 2-electron integrals as a packed symmetric matrix A(P,Q) = (μν\|λσ), where P = canonical pair index of (μ≤ν) and Q of (λ≤σ).
Eigen::Tensor< double, 4 >	ao_direct_half_transform (const Mat &C, const Mat &Schwarz=Mat()) const
	AO-direct first-quarter MO transform.
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)
Vec	electric_potential_mmd (const MolecularOrbitals &mo, const Mat3N &points) const
	Compute electric potential at grid points using fast MMD implementation.
Mat	point_charge_potentials (const std::vector< Mat > &D, const Mat3N &points) const
	sum_{mu nu} D_{mu nu} L^k_{mu nu} for each symmetric D: M x D.size().
std::vector< Mat >	point_charge_matrices (const Mat &Q, const Mat3N &points) const
	sum_k Q(k, v) L^k for each column v of Q (M x nv): nv matrices.
Mat	point_charge_potential_derivatives (const Mat &D, const Mat3N &points, const IVec &owner) const
	d/dx sum_{mu nu} D_{mu nu} L^k_{mu nu} for every nuclear coordinate x (row 3 * atom + xyz) and point k (column): 3N x M, D symmetric.
Mat	point_charge_hessian (const Mat &D, const Vec &q, const Mat3N &points, const IVec &owner) const
	sum_k q_k sum_{mu nu} D_{mu nu} d2 L^k_{mu nu} / dx dy: 3N x 3N.
std::vector< Mat >	point_charge_derivative_matrices (const Vec &q, const Mat3N &points, const IVec &owner) const
	d/dx sum_k q_k L^k for every nuclear coordinate x: 3N symmetric matrices, basis-function and charge-position derivatives together.
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
MatTriple	dipole_matrices (const Vec3 &origin={0, 0, 0}) const
	AO matrices <mu\| r_a - O_a \|nu> for a = x, y, z (symmetric, nbf x nbf).
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() [1/4]

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

inline

◆ IntegralEngine() [2/4]

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

inline

◆ IntegralEngine() [3/4]

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

inline

◆ IntegralEngine() [4/4]

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

inline

Member Function Documentation

◆ add_effective_core_potential_derivatives()

void occ::qm::IntegralEngine::add_effective_core_potential_derivatives ( std::vector< Mat > & H1 ) const

Add dV_ecp/dR for every nuclear coordinate into H1 (3N matrices).

◆ ao_direct_half_transform()

Eigen::Tensor< double, 4 > occ::qm::IntegralEngine::ao_direct_half_transform	(	const Mat &	C,
		const Mat &	Schwarz = Mat() ) const

AO-direct first-quarter MO transform.

Returns the half-transformed integrals H(i, ν, ρ, σ) = Σ_μ C(μ,i) (μν|ρσ) for the coefficient block C (nbf x nblk), streaming shell quartets with an inlined contraction so the full N⁴ tensor is never materialized. Used by AO-direct correlation methods; the inner loop is templated (not a std::function) for speed.

◆ 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_exchange_response()

std::vector< Mat > occ::qm::IntegralEngine::coulomb_exchange_response	(	const std::vector< Mat > &	D,
		double	jf,
		double	kf,
		const Mat &	Schwarz = Mat(),
		size_t	exchange_only = 0 ) const

Restricted two-electron response for a batch of symmetric per-spin densities: jf * 2 J[D1] - kf * K[D1] for each, the last exchange_only of them without the Coulomb term.

One integral pass per chunk of densities, digested as small dense products over the whole chunk (density index fastest), so the cost per extra density is close to the arithmetic, not memory traffic. Used by CPHF.

◆ 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

◆ dipole_matrices()

MatTriple occ::qm::IntegralEngine::dipole_matrices ( const Vec3 & origin = {0, 0, 0} ) const

AO matrices <mu| r_a - O_a |nu> for a = x, y, z (symmetric, nbf x nbf).

The electric-field perturbation operator: an applied field F adds F . r to the one-electron Hamiltonian of an electron.

◆ effective_core_potential()

Mat occ::qm::IntegralEngine::effective_core_potential ( bool use_shellpair_list = true ) const

◆ effective_core_potential_gradient()

Mat3N occ::qm::IntegralEngine::effective_core_potential_gradient	(	const Mat &	D,
		bool	use_shellpair_list = true ) const

Nuclear gradient of Tr(D V_ecp), per atom (3 x natoms).

Zero when there are no ECPs.

◆ effective_core_potential_hessian()

Mat occ::qm::IntegralEngine::effective_core_potential_hessian ( const Mat & P ) const

Skeleton ECP Hessian sum P d2 V_ecp / dR dR (3N x 3N), P the total density.

Zero when there are no ECPs.

◆ effective_nuclear_charge()

double occ::qm::IntegralEngine::effective_nuclear_charge ( size_t atom ) const

inline

Nuclear charge each atom's operators carry: Z minus its ECP electrons.

◆ electric_potential()

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

◆ electric_potential_mmd()

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

Compute electric potential at grid points using fast MMD implementation.

Parameters

mo	Molecular orbitals (density matrix)
points	Grid points [3 x npts]

Returns: Electric potential at each point [npts]

◆ 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_packed()

Mat occ::qm::IntegralEngine::four_center_integrals_packed ( const Mat & Schwarz = Mat() ) const

Unique AO 2-electron integrals as a packed symmetric matrix A(P,Q) = (μν|λσ), where P = canonical pair index of (μ≤ν) and Q of (λ≤σ).

Built in a single AO pass (8-fold-symmetric storage: ~npair²/2 unique vs nao⁴), the GEMM-friendly form for in-core four-index transforms.

◆ four_center_integrals_tensor()

Eigen::Tensor< double, 4 > occ::qm::IntegralEngine::four_center_integrals_tensor ( const Mat & Schwarz = Mat() ) const

◆ get_integral_8fold_symmetry()

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

◆ jk_derivative_fock()

std::vector< Mat > occ::qm::IntegralEngine::jk_derivative_fock	(	const MolecularOrbitals &	mo,
		double	jf,
		double	kf,
		const Mat &	Schwarz = Mat() ) const

Skeleton two-electron Fock derivatives for every nuclear coordinate: jf J^{(x)}[P_total] - kf K^{(x)}[P_spin], derivative integrals with the density held fixed.

Unrestricted: one per spin, alpha rows over beta rows.

◆ jk_gradient()

Mat3N occ::qm::IntegralEngine::jk_gradient	(	const MolecularOrbitals &	mo,
		double	jf,
		double	kf,
		const Mat &	Schwarz = Mat() ) const

Nuclear gradient (3 x natom) of the two-electron energy jf * E_J[D] + kf * E_K[D] where E_K is the full exact-exchange energy (negative), so a global hybrid passes kf = its exact-exchange fraction and Coulomb-only passes kf = 0.

Contracted inside the integral loop over unique shell quartets; nothing nbf x nbf is formed. Restricted and unrestricted use the contracted kernel, general spinorbitals the matrix path.

◆ jk_hessian()

Mat occ::qm::IntegralEngine::jk_hessian	(	const MolecularOrbitals &	mo,
		double	jf,
		double	kf,
		const Mat &	Schwarz = Mat() ) const

Skeleton two-electron Hessian (3N x 3N) of jf * E_J + kf * E_K at fixed density, contracted over unique quartets with second-derivative integrals; blocks of the omitted centre by translational invariance.

◆ multipole()

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

◆ multipole_operator_grad()

std::vector< MatTriple > occ::qm::IntegralEngine::multipole_operator_grad	(	Op	op,
		bool	use_shellpair_list = true ) const

Multipole AO matrices with the gradient operator on the ket.

For op == Op::dipole libcint computes <φ_μ | r_α | ∇_β φ_ν> (9 components: α outer, β inner). For op == Op::quadrupole it computes <φ_μ | r_α r_β | ∇_γ φ_ν> (27 components: row-major (α,β) outer, γ inner). Returns one MatTriple per multipole component (3 for dipole, 9 for quadrupole), with the inner MatTriple holding the 3 spatial derivative components.

Use the chain rule ∂M_α(μ, ν, O=0)/∂R_(atom of ν)_β = - <φ_μ | M_α | ∂_β φ_ν> to convert these "ket-side" integrals to per-atom Cartesian gradients.

◆ 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_derivative_matrices()

void occ::qm::IntegralEngine::one_electron_derivative_matrices	(	std::vector< Mat > &	S1,
		std::vector< Mat > &	H1 ) const

First-derivative AO matrices for every nuclear coordinate (index 3 * atom + xyz): S^{(x)} and h^{(x)} = T^{(x)} + V^{(x)}, the latter including the Hellmann-Feynman operator derivative.

Full derivatives (bra and ket), symmetric.

◆ one_electron_hessian()

Mat occ::qm::IntegralEngine::one_electron_hessian	(	const Mat &	P,
		const Mat &	Q ) const

Skeleton one-electron Hessian (3N x 3N): sum P h^{xy} - sum Q S^{xy} for total density P and total energy-weighted density Q, including the nuclear-attraction operator-centre terms.

No ECPs.

◆ 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_derivative_matrices()

std::vector< Mat > occ::qm::IntegralEngine::point_charge_derivative_matrices	(	const Vec &	q,
		const Mat3N &	points,
		const IVec &	owner ) const

d/dx sum_k q_k L^k for every nuclear coordinate x: 3N symmetric matrices, basis-function and charge-position derivatives together.

◆ point_charge_hessian()

Mat occ::qm::IntegralEngine::point_charge_hessian	(	const Mat &	D,
		const Vec &	q,
		const Mat3N &	points,
		const IVec &	owner ) const

sum_k q_k sum_{mu nu} D_{mu nu} d2 L^k_{mu nu} / dx dy: 3N x 3N.

◆ point_charge_matrices()

std::vector< Mat > occ::qm::IntegralEngine::point_charge_matrices	(	const Mat &	Q,
		const Mat3N &	points ) const

sum_k Q(k, v) L^k for each column v of Q (M x nv): nv matrices.

◆ point_charge_potential()

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

◆ point_charge_potential_derivatives()

Mat occ::qm::IntegralEngine::point_charge_potential_derivatives	(	const Mat &	D,
		const Mat3N &	points,
		const IVec &	owner ) const

d/dx sum_{mu nu} D_{mu nu} L^k_{mu nu} for every nuclear coordinate x (row 3 * atom + xyz) and point k (column): 3N x M, D symmetric.

◆ point_charge_potentials()

Mat occ::qm::IntegralEngine::point_charge_potentials	(	const std::vector< Mat > &	D,
		const Mat3N &	points ) const

sum_{mu nu} D_{mu nu} L^k_{mu nu} for each symmetric D: M x D.size().

◆ 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

Classes

Public Types

Public Member Functions

Static Public Member Functions

Member Typedef Documentation

◆ AtomList

◆ IntEnv

◆ Op

◆ ShellKind

◆ ShellList

◆ ShellPairList

Constructor & Destructor Documentation

◆ IntegralEngine() [1/4]

◆ IntegralEngine() [2/4]

◆ IntegralEngine() [3/4]

◆ IntegralEngine() [4/4]

Member Function Documentation

◆ add_effective_core_potential_derivatives()

◆ ao_direct_half_transform()

◆ aobasis()

◆ auxbasis()

◆ clear_auxiliary_basis()

◆ compute_shellpairs()

◆ coulomb()

◆ coulomb_and_exchange()

◆ coulomb_and_exchange_list()

◆ coulomb_exchange_grad()

◆ coulomb_exchange_response()

◆ coulomb_grad()

◆ coulomb_hess()

◆ coulomb_list()

◆ dipole_matrices()

◆ effective_core_potential()

◆ effective_core_potential_gradient()

◆ effective_core_potential_hessian()

◆ effective_nuclear_charge()

◆ electric_potential()

◆ electric_potential_mmd()

◆ env() [1/2]

◆ env() [2/2]

◆ exchange_hess()

◆ first_bf()

◆ first_bf_aux()

◆ fock_operator()

◆ fock_operator_grad()

◆ fock_operator_hess()

◆ fock_operator_mixed_basis()

◆ four_center_integrals_packed()

◆ four_center_integrals_tensor()

◆ get_integral_8fold_symmetry()

◆ have_auxiliary_basis()

◆ have_effective_core_potentials()

◆ is_spherical()

◆ jk_derivative_fock()

◆ jk_gradient()

◆ jk_hessian()

◆ multipole()

◆ multipole_operator_grad()

◆ nbf()

◆ nbf_aux()

◆ nsh()

◆ nsh_aux()

◆ one_electron_derivative_matrices()

◆ one_electron_hessian()

◆ one_electron_operator()

◆ one_electron_operator_grad()

◆ one_electron_operator_hess()

◆ point_charge_derivative_matrices()

◆ point_charge_hessian()

◆ point_charge_matrices()

◆ point_charge_potential()

◆ point_charge_potential_derivatives()

◆ point_charge_potentials()

◆ precision()

◆ range_separated_omega()

◆ rinv_operator_atom_center()

◆ rinv_operator_grad_atom()

◆ rinv_operator_hess_atom()

◆ schwarz()

◆ set_auxiliary_basis()