GQCP::LibcintInterfacer Class Reference

#include <LibcintInterfacer.hpp>

Collaboration diagram for GQCP::LibcintInterfacer:

Public Member Functions
libcint::RawContainer	convert (const ShellSet< GTOShell > &shell_set) const
void	setCommonOrigin (libcint::RawContainer &raw_container, const Vector< double, 3 > &origin) const
Libcint1eFunction	oneElectronFunction (const ElectronicDipoleOperator &op) const
Libcint1eFunction	oneElectronFunction (const KineticOperator &op) const
Libcint1eFunction	oneElectronFunction (const NuclearAttractionOperator &op) const
Libcint1eFunction	oneElectronFunction (const OverlapOperator &op) const
Libcint2eFunction	twoElectronFunction (const CoulombRepulsionOperator &op) const
Libcint2eOptimizerFunction	twoElectronOptimizerFunction (const CoulombRepulsionOperator &op) const

Detailed Description

A class that takes care of the interfacing with the libcint library

Member Function Documentation

convert()

libcint::RawContainer GQCP::LibcintInterfacer::convert

(

const ShellSet< GTOShell > &

shell_set

)

const

Parameters

shell_set

the GQCP::ShellSet whose information should be converted

Returns

the information in a GQCP::ShellSet as a libcint::RawContainer

Parameters

shell_set

the GQCP::ShellSet whose information should be converted

Returns

the information in a GQCP::ShellSet as a libcint::Container

oneElectronFunction() [1/4]

Libcint1eFunction GQCP::LibcintInterfacer::oneElectronFunction ( const ElectronicDipoleOperator &  op ) const

inline

Parameters

op	the electronic electric dipole operator

Returns

the Libcint one-electron function that corresponds to the electronic electric dipole operator

oneElectronFunction() [2/4]

Libcint1eFunction GQCP::LibcintInterfacer::oneElectronFunction ( const KineticOperator &  op ) const

inline

Parameters

op	the kinetic operator

Returns

the Libcint one-electron function that corresponds to the kinetic operator

oneElectronFunction() [3/4]

Libcint1eFunction GQCP::LibcintInterfacer::oneElectronFunction ( const NuclearAttractionOperator &  op ) const

inline

Parameters

op	the nuclear attraction operator

Returns

the Libcint one-electron function that corresponds to the nuclear attraction operator

oneElectronFunction() [4/4]

Libcint1eFunction GQCP::LibcintInterfacer::oneElectronFunction ( const OverlapOperator &  op ) const

inline

Parameters

op	the overlap operator

Returns

the Libcint one-electron function that corresponds to the overlap operator

setCommonOrigin()

void GQCP::LibcintInterfacer::setCommonOrigin	(	libcint::RawContainer &	raw_container,
		const Vector< double, 3 > &	origin
	)		const

Set the origin for the calculation of all vector-related integrals

Parameters

raw_container	the libcint::RawContainer that holds the data needed by libcint
origin	the new origin for the calculation of all vector-related integrals

twoElectronFunction()

Libcint2eFunction GQCP::LibcintInterfacer::twoElectronFunction ( const CoulombRepulsionOperator &  op ) const

inline

Parameters

op	the Coulomb repulsion operator

Returns

the Libcint two-electron function that corresponds to the Coulomb repulsion dipole operator

twoElectronOptimizerFunction()

Libcint2eOptimizerFunction GQCP::LibcintInterfacer::twoElectronOptimizerFunction ( const CoulombRepulsionOperator &  op ) const

inline

Parameters

op	the Coulomb repulsion operator

Returns

the Libcint two-electron optimizer function that corresponds to the Coulomb repulsion dipole operator

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

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