qrunch.chemistry.integral_builders.resolution_of_the_identity_integral_builder

Resolution of the identity integral builders.

Classes

ResolutionOfTheIdentityIntegralBuilder	Build integrals using Resolution of the Identity (RI) integrals.
RestrictedResolutionOfTheIdentityIntegralBuilder	Build restricted integrals using Resolution of the Identity (RI).
UnrestrictedResolutionOfTheIdentityIntegralBuilder	Build unrestricted integrals using Resolution of the Identity (RI) integrals.

class ResolutionOfTheIdentityIntegralBuilder

Bases: TwoBodyElectronRepulsionIntegralBuilderProtocol

Build integrals using Resolution of the Identity (RI) integrals.

__init__(*, aux_basis: BasisSet | None = None) → None

Initialize the Resolution of the Identity (RI) integral builder.

Parameters:

aux_basis (BasisSet | None) – The auxiliary density-fitting RI basis set. Defaults to the Weigend-Coulomb-fit basis.

Return type:

None

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

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

Calculate the Resolution of the Identity (RI) two-electron repulsion integrals (ERI) in the MO basis.

Parameters:

• molecular_orbitals – The Molecular Orbitals.

• molecular_configuration – The molecular configuration.

class RestrictedResolutionOfTheIdentityIntegralBuilder

Bases: object

Build restricted integrals using Resolution of the Identity (RI).

__init__(*, aux_basis: BasisSet | None = None) → None

Initialize the restricted Resolution of the Identity (RI) integral builder.

Parameters:

aux_basis (BasisSet | None) – The auxiliary density-fitting RI basis set. Defaults to the Weigend-Coulomb-fit basis.

Return type:

None

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

Calculate the restricted Resolution of the Identity (RI) 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:

RestrictedResolutionOfTheIdentityIntegrals

class UnrestrictedResolutionOfTheIdentityIntegralBuilder

Bases: object

Build unrestricted integrals using Resolution of the Identity (RI) integrals.

__init__(*, aux_basis: BasisSet | None = None) → None

Initialize the Unrestricted Resolution of the Identity (RI) integral builder.

Parameters:

aux_basis (BasisSet | None) – The auxiliary density-fitting RI basis set. Defaults to the Weigend-Coulomb-fit basis.

Return type:

None

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

Calculate the unrestricted Resolution of the Identity (RI) two-electron repulsion integrals (ERI).

Parameters:

• molecular_orbitals (UnrestrictedMolecularOrbitals) – The unrestricted Molecular Orbitals.

• molecular_configuration (MolecularConfiguration) – The molecular configuration.

Return type:

UnrestrictedResolutionOfTheIdentityIntegrals