qrunch.chemistry.molecular_orbital_calculators.electron_correlation.natural_orbital_results

Result containers for natural orbital calculations (shared by MP2, CCSD, etc.).

Classes

RestrictedNaturalOrbitalResults

Result container for restricted natural orbitals.

UnrestrictedNaturalOrbitalResults

Result container for unrestricted natural orbitals.
class RestrictedNaturalOrbitalResults

Bases: object

Result container for restricted natural orbitals.

All fields are immutable (frozen=True) so an instance can be safely reused.

Parameters:

  • orbitals – Molecular natural orbital coefficients.

  • occupations – Molecular natural orbital occupations.

  • virtual_truncation – Number of virtual orbitals removed by truncation.

__init__(orbitals: MolecularOrbitals, occupations: ndarray[tuple[Any, ...], dtype[float64]], virtual_truncation: int) → None
Parameters:

  • orbitals (MolecularOrbitals)

  • occupations (ndarray[tuple[Any, ...], dtype[float64]])

  • virtual_truncation (int)

Return type:

None

occupations: ndarray[tuple[Any, ...], dtype[float64]]
orbitals: MolecularOrbitals
virtual_truncation: int
class UnrestrictedNaturalOrbitalResults

Bases: object

Result container for unrestricted natural orbitals.

All fields are immutable (frozen=True) so an instance can be safely reused.

Parameters:

  • alpha_orbitals – Molecular natural orbital coefficients for alpha electrons.

  • beta_orbitals – Molecular natural orbital coefficients for beta electrons.

  • alpha_occupations – Molecular natural orbital occupations for alpha electrons.

  • beta_occupations – Molecular natural orbital occupations for beta electrons.

  • alpha_virtual_truncation – Number of virtual alpha orbitals removed.

  • beta_virtual_truncation – Number of virtual beta orbitals removed.

__init__(alpha_orbitals: MolecularOrbitals, beta_orbitals: MolecularOrbitals, alpha_occupations: ndarray[tuple[Any, ...], dtype[float64]], beta_occupations: ndarray[tuple[Any, ...], dtype[float64]], alpha_virtual_truncation: int, beta_virtual_truncation: int) → None
Parameters:

  • alpha_orbitals (MolecularOrbitals)

  • beta_orbitals (MolecularOrbitals)

  • alpha_occupations (ndarray[tuple[Any, ...], dtype[float64]])

  • beta_occupations (ndarray[tuple[Any, ...], dtype[float64]])

  • alpha_virtual_truncation (int)

  • beta_virtual_truncation (int)

Return type:

None

alpha_occupations: ndarray[tuple[Any, ...], dtype[float64]]
alpha_orbitals: MolecularOrbitals
alpha_virtual_truncation: int
beta_occupations: ndarray[tuple[Any, ...], dtype[float64]]
beta_orbitals: MolecularOrbitals
beta_virtual_truncation: int