forte2.jkbuilder.mointegrals#
Module Contents#
- class forte2.jkbuilder.mointegrals.RestrictedMOIntegrals#
Class to compute molecular orbital integrals for a given set of restricted orbitals.
- Parameters:
- CNDArray
The coefficient matrix for the molecular orbitals.
- orbitalslist[int]
Subspace of the orbitals for which to compute the integrals.
- core_orbitalslist[int], optional
Subspace of doubly occupied orbitals. Defaults to None.
- use_aux_corrbool, optional, default=False
If True, use
system.auxiliary_basis_set_corr, else usesystem.auxiliary_basis.- fock_builderFockBuilder, optional
An instance of FockBuilder to use for building the Fock matrix. If not provided, a new FockBuilder will be created.
- antisymmetrizebool, optional, default=False
If True, antisymmetrize the two-electron integrals.
- spinorbitalbool, optional, default=False
If True, the integrals are converted to the spin-orbital basis.
- Attributes:
- Efloat
Nuclear repulsion plus the core energy contribution.
- HNDArray
The effective one-electron integrals.
- VNDArray
The two-electron integrals stored in physicist’s convention: V[p,q,r,s] = \(\langle pq | rs \rangle\).
- system: forte2.system.system.System#
- C: numpy.typing.NDArray#
- orbitals: list#
- core_orbitals: list = []#
- use_aux_corr: bool = False#
- fock_builder: forte2.jkbuilder.jkbuilder.FockBuilder = None#
- antisymmetrize: bool = False#
- spinorbital: bool = False#
- class forte2.jkbuilder.mointegrals.SpinorbitalIntegrals#
Class to compute molecular orbital integrals for a given set of restricted orbitals.
- Parameters:
- CNDArray
The coefficient matrix for the molecular orbitals.
- orbitalslist[int]
Subspace of the orbitals for which to compute the integrals.
- core_orbitalslist[int], optional
Subspace of doubly occupied orbitals. Defaults to None.
- use_aux_corrbool, optional, default=False
If True, use
system.auxiliary_basis_set_corr, else usesystem.auxiliary_basis.- fock_builderFockBuilder, optional
An instance of FockBuilder to use for building the Fock matrix. If not provided, a new FockBuilder will be created.
- antisymmetrizebool, optional, default=False
If True, antisymmetrize the two-electron integrals.
- spinorbitalbool, optional, default=False
If True, the integrals are converted to the spin-orbital basis.
- Attributes:
- Efloat
Nuclear repulsion plus the core energy contribution.
- HNDArray
The effective one-electron integrals.
- VNDArray
The two-electron integrals stored in physicist’s convention: V[p,q,r,s] = \(\langle pq | rs \rangle\).
- system: forte2.system.system.System#
- C: numpy.typing.NDArray#
- spinorbitals: list#
- core_spinorbitals: list = []#
- use_aux_corr: bool = False#
- fock_builder: forte2.jkbuilder.jkbuilder.FockBuilder = None#
- antisymmetrize: bool = False#
- class forte2.jkbuilder.mointegrals.SRRestrictedMOIntegrals#
Class to compute molecular orbital integrals for a given set of restricted orbitals for use in SR correlation methods.
- Parameters:
- mointsRestrictedMOIntegrals
The integrals in the MO basis
- frozenint, optional
Number of frozen core orbitals to be excluded from the correlated calculation. Defaults to 0.
- virtualint, optional
Number of virtual orbitals to be excluded from the correlated calculation. Defaults to 0.
- Attributes:
- ints: RestrictedMOIntegrals#
- frozen: int = 0#
- virtual: int = 0#
- build_fock()#
- scf_energy()#
- scf_energy_fock()#