GQCP: GQCP::LibintInterfacer Class Reference

GQCP

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#include <LibintInterfacer.hpp>

Collaboration diagram for GQCP::LibintInterfacer:

Collaboration graph

Public Types
using	libint_target_ptr_vec = libint2::Engine::target_ptr_vec

Public Member Functions
	LibintInterfacer (LibintInterfacer const &libint_communicator)=delete

void	operator= (LibintInterfacer const &libint_communicator)=delete

libint2::svector< double >	interface (const std::vector< double > &vector) const

std::vector< double >	interface (const libint2::svector< double > &svector) const

libint2::Atom	interface (const Nucleus &nucleus) const

std::vector< libint2::Atom >	interface (const std::vector< Nucleus > &nuclei) const

libint2::Shell	interface (const GTOShell &shell) const

libint2::BasisSet	interface (const ShellSet< GTOShell > &shellset) const

std::vector< GTOShell >	interface (const libint2::Shell &libint_shell, const std::vector< Nucleus > &nuclei, bool undo_renorm=true) const

std::vector< GTOShell >	interface (const libint2::BasisSet &libint_basisset, const std::vector< Nucleus > &nuclei) const

libint2::Engine	createEngine (const CoulombRepulsionOperator &op, const size_t max_nprim, const size_t max_l) const

libint2::Engine	createEngine (const ElectronicDipoleOperator &op, const size_t max_nprim, const size_t max_l) const

libint2::Engine	createEngine (const KineticOperator &op, const size_t max_nprim, const size_t max_l) const

libint2::Engine	createEngine (const NuclearAttractionOperator &op, const size_t max_nprim, const size_t max_l) const

libint2::Engine	createEngine (const OverlapOperator &op, const size_t max_nprim, const size_t max_l) const

size_t	numberOfShells (const libint2::Shell &libint_shell) const

size_t	numberOfShells (const libint2::BasisSet &libint_basisset) const

void	undoRenorm (libint2::Shell &libint_shell) const

Static Public Member Functions
static LibintInterfacer &	get ()

Detailed Description

A singleton class that takes care of interfacing with the Libint2 (version 2.3.1) C++ API

Singleton class template from: https://stackoverflow.com/a/1008289

Member Typedef Documentation

◆ libint_target_ptr_vec

using GQCP::LibintInterfacer::libint_target_ptr_vec = libint2::Engine::target_ptr_vec

Constructor & Destructor Documentation

◆ LibintInterfacer()

GQCP::LibintInterfacer::LibintInterfacer ( LibintInterfacer const & libint_communicator )

delete

Remove the public copy constructor and the public assignment operator

Member Function Documentation

◆ createEngine() [1/5]

libint2::Engine GQCP::LibintInterfacer::createEngine	(	const CoulombRepulsionOperator &	op,
		const size_t	max_nprim,
		const size_t	max_l
	)		const

Construct a libint2 engine that corresponds to the given operator

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: the proper libint2 engine

◆ createEngine() [2/5]

libint2::Engine GQCP::LibintInterfacer::createEngine	(	const ElectronicDipoleOperator &	op,
		const size_t	max_nprim,
		const size_t	max_l
	)		const

Construct a libint2 engine that corresponds to the given operator

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: the proper libint2 engine

◆ createEngine() [3/5]

libint2::Engine GQCP::LibintInterfacer::createEngine	(	const KineticOperator &	op,
		const size_t	max_nprim,
		const size_t	max_l
	)		const

Construct a libint2 engine that corresponds to the given operator

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: the proper libint2 engine

◆ createEngine() [4/5]

libint2::Engine GQCP::LibintInterfacer::createEngine	(	const NuclearAttractionOperator &	op,
		const size_t	max_nprim,
		const size_t	max_l
	)		const

Construct a libint2 engine that corresponds to the given operator

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: the proper libint2 engine

◆ createEngine() [5/5]

libint2::Engine GQCP::LibintInterfacer::createEngine	(	const OverlapOperator &	op,
		const size_t	max_nprim,
		const size_t	max_l
	)		const

Construct a libint2 engine that corresponds to the given operator

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: the proper libint2 engine

◆ get()

LibintInterfacer & GQCP::LibintInterfacer::get ( )

static

Returns: the static singleton instance

◆ interface() [1/8]

libint2::Shell GQCP::LibintInterfacer::interface ( const GTOShell & shell ) const

Parameters

shell the GQCP shell that should be interfaced

Returns: a libint2::Shell whose renorm()alization has been undone, interfaced from the GQCP GTOShell

Parameters

shell the GQCP shell that should be interfaced

Returns: a libint2::Shell whose renorm()alization has been undone, interfaced from the GQCP Shell

◆ interface() [2/8]

std::vector< GTOShell > GQCP::LibintInterfacer::interface	(	const libint2::BasisSet &	libint_basisset,
		const std::vector< Nucleus > &	nuclei
	)		const

Interface a libint2::BasisSet to the corresponding GQCP::ShellSet and undo the libint2 renorm()alization

Parameters

libint_basisset	the libint2 Shell that should be interfaced
nuclei	the nuclei that can serve as centers of the Shells

Returns: a vector of GTOShells corresponding to the un-renorm()alized libint2::BasisSet

◆ interface() [3/8]

std::vector< GTOShell > GQCP::LibintInterfacer::interface	(	const libint2::Shell &	libint_shell,
		const std::vector< Nucleus > &	nuclei,
		bool	undo_renorm = `true`
	)		const

Interface a libint2::Shell to the corresponding list of GQCP::Shells. Note that there is no one-to-one libint -> GQCP conversion, since GQCP does not support representing 'linked' sp-'shells'

Parameters

libint_shell	the libint2 Shell that should be interfaced
nuclei	the nuclei that can serve as centers of the Shells
undo_renorm	if the libint2::Shell should be un-renorm()alized

Returns: a vector of GQCP::Shells corresponding to the given libint2::Shells

Interface a libint2::Shell to the corresponding list of GQCP::Shells. Note that there is no one-to-one libint -> GQCP conversion, since GQCP does not support representing 'linked' sp-'shells'

Parameters

libint_shell	the libint2 Shell that should be interfaced
nuclei	the nuclei that can serve as centers of the Shells
undoRenorm	if the libint2::Shell should be un-renorm()alized

Returns: a vector of GQCP::Shells

◆ interface() [4/8]

std::vector< double > GQCP::LibintInterfacer::interface ( const libint2::svector< double > & svector ) const

Convert a libint2::svector to a std::vector.

Parameters

svector The libint2::svector.

Returns: The std::vector.

◆ interface() [5/8]

libint2::Atom GQCP::LibintInterfacer::interface ( const Nucleus & nucleus ) const

Parameters

nucleus the GQCP-nucleus that should be interfaced into a libint2::Atom

Returns: a libint2::Atom, interfaced from the given GQCP::Nucleus

◆ interface() [6/8]

libint2::BasisSet GQCP::LibintInterfacer::interface ( const ShellSet< GTOShell > & shellset ) const

Parameters

shellset the GQCP ShellSet that should be interfaced

Returns: a libint2::BasisSet (whose underlying libint2::Shells have been re-renorm()alized), interfaced from the GQCP ShellSet. Note that it is not possible to create libint2-sp-shells from a GQCP ShellSet

◆ interface() [7/8]

libint2::svector< double > GQCP::LibintInterfacer::interface ( const std::vector< double > & vector ) const

Convert a std::vector to a libint2::svector.

Parameters

vector The std::vector.

Returns: The libint2::svector.

◆ interface() [8/8]

std::vector< libint2::Atom > GQCP::LibintInterfacer::interface ( const std::vector< Nucleus > & nuclei ) const

Parameters

nuclei the GQCP-nuclei that should be interfaced

Returns: libint2::Atoms, interfaced from the given GQCP nuclei

◆ numberOfShells() [1/2]

size_t GQCP::LibintInterfacer::numberOfShells ( const libint2::BasisSet & libint_basisset ) const

Parameters

libint_basisset the libint2::BasisSet

Returns: the number of true shells that are contained in the libint2::BasisSet

◆ numberOfShells() [2/2]

size_t GQCP::LibintInterfacer::numberOfShells ( const libint2::Shell & libint_shell ) const

Parameters

libint_shell the libint2::Shell

Returns: the number of true shells that are contained in the libint2::Shell

Parameters

libint_shell the libint2::Shell

Returns: the number of true shells that are contained in the libint shell

◆ operator=()

void GQCP::LibintInterfacer::operator= ( LibintInterfacer const & libint_communicator )

delete

◆ undoRenorm()

void GQCP::LibintInterfacer::undoRenorm ( libint2::Shell & libint_shell ) const

Undo the libint2 default renormalization (see libint2::Shell::renorm())

Parameters

libint_shell the shell that should be un-renorm()alized

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

/__w/GQCP/GQCP/gqcp/include/Basis/Integrals/Interfaces/LibintInterfacer.hpp
/__w/GQCP/GQCP/gqcp/src/Basis/Integrals/Interfaces/LibintInterfacer.cpp