qrunch.chemistry.integral_builders.integral_builder_protocols

Integral builder protocols.

Classes

TwoBodyElectronRepulsionIntegralBuilderProtocol

Protocol for classes that build restricted two-body electron repulsion integrals.

class TwoBodyElectronRepulsionIntegralBuilderProtocol

Bases: Protocol

Protocol for classes that build restricted two-body electron repulsion integrals.

__init__(*args, **kwargs)

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

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

Calculate the two-body electron repulsion integrals for a given molecule.

Parameters:

• molecular_orbitals – The Molecular Orbitals.

• molecular_configuration – The molecular configuration.