qrunch.chemistry.integral_builders.standard_integral_builder

Standard four center two-electron repulsion integral builders.

Classes

RestrictedTwoBodyElectronRepulsionIntegralBuilder	Build restricted integrals by performing the full 4-index four-center AO to MO transformation.
TwoBodyElectronRepulsionIntegralBuilder	Build integrals by performing the full 4-index four-center AO to MO transformation.
UnrestrictedTwoBodyElectronRepulsionIntegralBuilder	Build unrestricted integrals by performing the full 4-index four-center AO to MO transformation.

class RestrictedTwoBodyElectronRepulsionIntegralBuilder

Bases: object

Build restricted integrals by performing the full 4-index four-center AO to MO transformation.

calculate_integrals(molecular_orbitals: RestrictedMolecularOrbitals, molecular_configuration: MolecularConfiguration) → RestrictedTwoBodyElectronRepulsionIntegrals

Calculate the restricted 4-center two-electron repulsion integrals (ERI) in the MO basis.

Parameters:

• molecular_orbitals (RestrictedMolecularOrbitals) – The restricted Molecular Orbitals.

• molecular_configuration (MolecularConfiguration) – The molecular configuration.

Return type:

RestrictedTwoBodyElectronRepulsionIntegrals

class TwoBodyElectronRepulsionIntegralBuilder

Bases: TwoBodyElectronRepulsionIntegralBuilderProtocol

Build integrals by performing the full 4-index four-center AO to MO transformation.

__init__() → None

Initialize the two-body electron repulsion integral builder.

Return type:

None

calculate_integrals(molecular_orbitals: UnrestrictedMolecularOrbitals, molecular_configuration: MolecularConfiguration) → UnrestrictedTwoBodyElectronRepulsionIntegrals

calculate_integrals(molecular_orbitals: RestrictedMolecularOrbitals, molecular_configuration: MolecularConfiguration) → RestrictedTwoBodyElectronRepulsionIntegrals

Calculate the 4-center two-electron repulsion integrals (ERI) in the MO basis.

Parameters:

• molecular_orbitals – The Molecular Orbitals.

• molecular_configuration – The molecular configuration.

class UnrestrictedTwoBodyElectronRepulsionIntegralBuilder

Bases: object

Build unrestricted integrals by performing the full 4-index four-center AO to MO transformation.

calculate_integrals(molecular_orbitals: UnrestrictedMolecularOrbitals, molecular_configuration: MolecularConfiguration) → UnrestrictedTwoBodyElectronRepulsionIntegrals

Calculate the unrestricted 4-center two-electron repulsion integrals (ERI) in the MO basis.

Parameters:

• molecular_orbitals (UnrestrictedMolecularOrbitals) – The unrestricted Molecular Orbitals.

• molecular_configuration (MolecularConfiguration) – The molecular configuration.

Return type:

UnrestrictedTwoBodyElectronRepulsionIntegrals