GQCP::IntegralEngine Class Reference

#include <IntegralEngine.hpp>

Collaboration diagram for GQCP::IntegralEngine:

Static Public Member Functions
template<typename Shell >
static auto	InHouse (const OverlapOperator &op) -> OneElectronIntegralEngine< PrimitiveOverlapIntegralEngine< Shell > >
template<typename Shell >
static auto	InHouse (const ElectronicDipoleOperator &op) -> OneElectronIntegralEngine< PrimitiveElectronicDipoleIntegralEngine< Shell > >
template<typename Shell >
static auto	InHouse (const LinearMomentumOperator &op) -> OneElectronIntegralEngine< PrimitiveLinearMomentumIntegralEngine< Shell > >
template<typename Shell >
static auto	InHouse (const KineticOperator &op) -> OneElectronIntegralEngine< PrimitiveCanonicalKineticEnergyIntegralEngine< Shell > >
template<typename Shell >
static auto	InHouse (const AngularMomentumOperator &op) -> OneElectronIntegralEngine< PrimitiveAngularMomentumIntegralEngine< Shell > >
template<typename Shell >
static auto	InHouse (const ElectronicQuadrupoleOperator &op) -> OneElectronIntegralEngine< PrimitiveElectronicQuadrupoleIntegralEngine< Shell > >
template<typename Shell >
static auto	InHouse (const NuclearAttractionOperator &op) -> OneElectronIntegralEngine< PrimitiveNuclearAttractionIntegralEngine< Shell > >
template<typename Shell >
static auto	InHouse (const CoulombRepulsionOperator &op) -> TwoElectronIntegralEngine< PrimitiveCoulombRepulsionIntegralEngine< Shell > >
static auto	Libint (const CoulombRepulsionOperator &op, const size_t max_nprim, const size_t max_l) -> LibintTwoElectronIntegralEngine< CoulombRepulsionOperator::NumberOfComponents >
static auto	Libint (const ElectronicDipoleOperator &op, const size_t max_nprim, const size_t max_l) -> LibintOneElectronIntegralEngine< ElectronicDipoleOperator::NumberOfComponents >
static auto	Libint (const NuclearAttractionOperator &op, const size_t max_nprim, const size_t max_l) -> LibintOneElectronIntegralEngine< NuclearAttractionOperator::NumberOfComponents >
static auto	Libint (const KineticOperator &op, const size_t max_nprim, const size_t max_l) -> LibintOneElectronIntegralEngine< KineticOperator::NumberOfComponents >
static auto	Libint (const OverlapOperator &op, const size_t max_nprim, const size_t max_l) -> LibintOneElectronIntegralEngine< OverlapOperator::NumberOfComponents >
static auto	Libcint (const CoulombRepulsionOperator &op, const ShellSet< GTOShell > &shell_set) -> LibcintTwoElectronIntegralEngine< GTOShell, CoulombRepulsionOperator::NumberOfComponents, double >
static auto	Libcint (const ElectronicDipoleOperator &op, const ShellSet< GTOShell > &shell_set) -> LibcintOneElectronIntegralEngine< GTOShell, ElectronicDipoleOperator::NumberOfComponents, double >
static auto	Libcint (const NuclearAttractionOperator &op, const ShellSet< GTOShell > &shell_set) -> LibcintOneElectronIntegralEngine< GTOShell, NuclearAttractionOperator::NumberOfComponents, double >
static auto	Libcint (const KineticOperator &op, const ShellSet< GTOShell > &shell_set) -> LibcintOneElectronIntegralEngine< GTOShell, KineticOperator::NumberOfComponents, double >
static auto	Libcint (const OverlapOperator &op, const ShellSet< GTOShell > &shell_set) -> LibcintOneElectronIntegralEngine< GTOShell, OverlapOperator::NumberOfComponents, double >

Detailed Description

A class that creates integral engines, like a factory class.

Member Function Documentation

InHouse() [1/8]

template<typename Shell >

static auto GQCP::IntegralEngine::InHouse ( const AngularMomentumOperator &  op ) -> OneElectronIntegralEngine<PrimitiveAngularMomentumIntegralEngine<Shell>>

inlinestatic

Create an in-house one-electron integral engine that can calculate integrals over the angular momentum operator.

Template Parameters

Shell

The type of shell that the integrals should be calculated over.

Parameters

op	The angular momentum operator.

Returns

A one-electron integral engine that can calculate integrals over the angular momentum operator.

Note

This integral engine can only calculate integrals over Cartesian d-shells, not spherical d-shells.

InHouse() [2/8]

template<typename Shell >

static auto GQCP::IntegralEngine::InHouse ( const CoulombRepulsionOperator &  op ) -> TwoElectronIntegralEngine<PrimitiveCoulombRepulsionIntegralEngine<Shell>>

inlinestatic

Create an in-house two-electron integral engine that can calculate integrals over the Coulomb repulsion operator.

Template Parameters

Shell

The type of shell that the integrals should be calculated over.

Parameters

op	The Coulomb repulsion operator.

Returns

A two-electron integral engine that can calculate integrals over the Coulomb repulsion operator.

Note

This integral engine can only calculate integrals over Cartesian d-shells, not spherical d-shells.

InHouse() [3/8]

template<typename Shell >

static auto GQCP::IntegralEngine::InHouse ( const ElectronicDipoleOperator &  op ) -> OneElectronIntegralEngine<PrimitiveElectronicDipoleIntegralEngine<Shell>>

inlinestatic

Create an in-house one-electron integral engine that can calculate integrals over the electronic dipole operator.

Template Parameters

Shell

The type of shell that the integrals should be calculated over.

Parameters

op	The electronic dipole operator.

Returns

A one-electron integral engine that can calculate integrals over the electronic dipole operator.

Note

This integral engine can only calculate integrals over Cartesian d-shells, not spherical d-shells.

InHouse() [4/8]

template<typename Shell >

static auto GQCP::IntegralEngine::InHouse ( const ElectronicQuadrupoleOperator &  op ) -> OneElectronIntegralEngine<PrimitiveElectronicQuadrupoleIntegralEngine<Shell>>

inlinestatic

Create an in-house one-electron integral engine that can calculate integrals over the electronic quadrupole operator.

Template Parameters

Shell

The type of shell that the integrals should be calculated over.

Parameters

op	The electronic quadrupole operator.

Returns

A one-electron integral engine that can calculate integrals over the electronic quadrupole operator.

Note

This integral engine can only calculate integrals over Cartesian d-shells, not spherical d-shells.

InHouse() [5/8]

template<typename Shell >

static auto GQCP::IntegralEngine::InHouse ( const KineticOperator &  op ) -> OneElectronIntegralEngine<PrimitiveCanonicalKineticEnergyIntegralEngine<Shell>>

inlinestatic

Create an in-house one-electron integral engine that can calculate integrals over the canonical kinetic energy operator.

Template Parameters

Shell

The type of shell that the integrals should be calculated over.

Parameters

op	The canonical kinetic energy operator.

Returns

A one-electron integral engine that can calculate integrals over the canonical kinetic energy operator.

Note

This integral engine can only calculate integrals over Cartesian d-shells, not spherical d-shells.

InHouse() [6/8]

template<typename Shell >

static auto GQCP::IntegralEngine::InHouse ( const LinearMomentumOperator &  op ) -> OneElectronIntegralEngine<PrimitiveLinearMomentumIntegralEngine<Shell>>

inlinestatic

Create an in-house one-electron integral engine that can calculate integrals over the linear momentum operator.

Template Parameters

Shell

The type of shell that the integrals should be calculated over.

Parameters

op	The linear momentum operator.

Returns

A one-electron integral engine that can calculate integrals over the linear momentum operator.

Note

This integral engine can only calculate integrals over Cartesian d-shells, not spherical d-shells.

InHouse() [7/8]

template<typename Shell >

static auto GQCP::IntegralEngine::InHouse ( const NuclearAttractionOperator &  op ) -> OneElectronIntegralEngine<PrimitiveNuclearAttractionIntegralEngine<Shell>>

inlinestatic

Create an in-house one-electron integral engine that can calculate integrals over the nuclear attraction operator.

Template Parameters

Shell

The type of shell that the integrals should be calculated over.

Parameters

op	The nuclear attraction operator.

Returns

A one-electron integral engine that can calculate integrals over the nuclear attraction operator.

Note

This integral engine can only calculate integrals over Cartesian d-shells, not spherical d-shells.

InHouse() [8/8]

template<typename Shell >

static auto GQCP::IntegralEngine::InHouse ( const OverlapOperator &  op ) -> OneElectronIntegralEngine<PrimitiveOverlapIntegralEngine<Shell>>

inlinestatic

Create an in-house one-electron integral engine that can calculate integrals over the overlap operator.

Template Parameters

Shell

The type of shell that the integrals should be calculated over.

Parameters

op	The overlap operator.

Returns

A one-electron integral engine that can calculate integrals over the overlap operator.

Note

This integral engine can only calculate integrals over Cartesian d-shells, not spherical d-shells.

Libcint() [1/5]

auto GQCP::IntegralEngine::Libcint ( const CoulombRepulsionOperator &  op, const ShellSet< GTOShell > &  shell_set  ) -> LibcintTwoElectronIntegralEngine<GTOShell, CoulombRepulsionOperator::NumberOfComponents, double>

static

Parameters

op	the Coulomb repulsion operator
shell_set	the ShellSet whose information should be converted to a RawContainer, which will serve as some kind of 'global' data for the libcint engine to use in all its calculate() calls

Returns

a two-electron integral engine that can calculate integrals over the Coulomb repulsion operator using the Libcint integral library backend

Libcint() [2/5]

auto GQCP::IntegralEngine::Libcint ( const ElectronicDipoleOperator &  op, const ShellSet< GTOShell > &  shell_set  ) -> LibcintOneElectronIntegralEngine<GTOShell, ElectronicDipoleOperator::NumberOfComponents, double>

static

Parameters

op	the electron electronic dipole operator
shell_set	the ShellSet whose information should be converted to a RawContainer, which will serve as some kind of 'global' data for the libcint engine to use in all its calculate() calls

Returns

a one-electron integral engine that can calculate integrals over the electronic dipole operator using the Libcint integral library backend

Parameters

op	the electron electronic dipole operator

Returns

a one-electron integral engine that can calculate integrals over the electronic dipole operator using the Libcint integral library backend

Libcint() [3/5]

auto GQCP::IntegralEngine::Libcint ( const KineticOperator &  op, const ShellSet< GTOShell > &  shell_set  ) -> LibcintOneElectronIntegralEngine<GTOShell, KineticOperator::NumberOfComponents, double>

static

Parameters

op	the kinetic operator
shell_set	the ShellSet whose information should be converted to a RawContainer, which will serve as some kind of 'global' data for the libcint engine to use in all its calculate() calls

Returns

a one-electron integral engine that can calculate integrals over the kinetic operator using the Libcint integral library backend

Libcint() [4/5]

auto GQCP::IntegralEngine::Libcint ( const NuclearAttractionOperator &  op, const ShellSet< GTOShell > &  shell_set  ) -> LibcintOneElectronIntegralEngine<GTOShell, NuclearAttractionOperator::NumberOfComponents, double>

static

Parameters

op	the nuclear attraction operator
shell_set	the ShellSet whose information should be converted to a RawContainer, which will serve as some kind of 'global' data for the libcint engine to use in all its calculate() calls

Returns

a one-electron integral engine that can calculate integrals over the nuclear attraction operator using the Libcint integral library backend

Libcint() [5/5]

auto GQCP::IntegralEngine::Libcint ( const OverlapOperator &  op, const ShellSet< GTOShell > &  shell_set  ) -> LibcintOneElectronIntegralEngine<GTOShell, OverlapOperator::NumberOfComponents, double>

static

Parameters

op	the overlap operator
shell_set	the ShellSet whose information should be converted to a RawContainer, which will serve as some kind of 'global' data for the libcint engine to use in all its calculate() calls

Returns

a one-electron integral engine that can calculate integrals over the overlap operator using the Libcint integral library backend

Libint() [1/5]

auto GQCP::IntegralEngine::Libint ( const CoulombRepulsionOperator &  op, const size_t  max_nprim, const size_t  max_l  ) -> LibintTwoElectronIntegralEngine<CoulombRepulsionOperator::NumberOfComponents>

static

Parameters

op	the Coulomb repulsion operator
max_nprim	the maximum number of primitives per contracted Gaussian shell
max_l	the maximum angular momentum of Gaussian shell

Returns

a two-electron integral engine that can calculate integrals over the Coulomb repulsion operator using the Libint integral library backend

Libint() [2/5]

auto GQCP::IntegralEngine::Libint ( const ElectronicDipoleOperator &  op, const size_t  max_nprim, const size_t  max_l  ) -> LibintOneElectronIntegralEngine<ElectronicDipoleOperator::NumberOfComponents>

static

Parameters

op	the electronic electric dipole operator
max_nprim	the maximum number of primitives per contracted Gaussian shell
max_l	the maximum angular momentum of Gaussian shell

Returns

a one-electron integral engine that can calculate integrals over the electronic electric dipole operator using the Libint integral library backend

Libint() [3/5]

auto GQCP::IntegralEngine::Libint ( const KineticOperator &  op, const size_t  max_nprim, const size_t  max_l  ) -> LibintOneElectronIntegralEngine<KineticOperator::NumberOfComponents>

static

Parameters

op	the kinetic operator
max_nprim	the maximum number of primitives per contracted Gaussian shell
max_l	the maximum angular momentum of Gaussian shell

Returns

a one-electron integral engine that can calculate integrals over the kinetic operator using the Libint integral library backend

Libint() [4/5]

auto GQCP::IntegralEngine::Libint ( const NuclearAttractionOperator &  op, const size_t  max_nprim, const size_t  max_l  ) -> LibintOneElectronIntegralEngine<NuclearAttractionOperator::NumberOfComponents>

static

Parameters

op	the nuclear attraction operator
max_nprim	the maximum number of primitives per contracted Gaussian shell
max_l	the maximum angular momentum of Gaussian shell

Returns

a one-electron integral engine that can calculate integrals over the nuclear attraction operator using the Libint integral library backend

Libint() [5/5]

auto GQCP::IntegralEngine::Libint ( const OverlapOperator &  op, const size_t  max_nprim, const size_t  max_l  ) -> LibintOneElectronIntegralEngine<OverlapOperator::NumberOfComponents>

static

Parameters

op	the overlap operator
max_nprim	the maximum number of primitives per contracted Gaussian shell
max_l	the maximum angular momentum of Gaussian shell

Returns

a one-electron integral engine that can calculate integrals over the overlap operator using the Libint integral library backend

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

• /__w/GQCP/GQCP/gqcp/include/Basis/Integrals/IntegralEngine.hpp
• /__w/GQCP/GQCP/gqcp/src/Basis/Integrals/Primitive/IntegralEngine.cpp