iodata.orbitals module¶
Data structure for molecular orbitals.
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class
MolecularOrbitals
(kind, norba, norbb, occs, coeffs, energies, irreps)[source]¶ Bases:
object
Class of Orthonormal Molecular Orbitals.
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kind
¶ Type of molecular orbitals, which can be ‘restricted’, ‘unrestricted’, or ‘generalized’.
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norba
¶ Number of alpha molecular orbitals, set to None in case of type==’generalized’.
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norbb
¶ Number of beta molecular orbitals, set to None in case of type==’generalized’. This is expected to be equal to norba for the restricted kind.
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occs
¶ Molecular orbital occupation numbers. The length equals the number of columns of coeffs.
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coeffs
¶ Molecular orbital coefficients. In case of restricted: shape = (nbasis, norba) = (nbasis, norbb). In case of unrestricted: shape = (nbasis, norba + norbb). In case of generalized: shape = (2 * nbasis, norb), where norb is the total number of orbitals.
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energies
¶ Molecular orbital energies. The length equals the number of columns of coeffs.
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irreps
¶ Irreducible representation. The length equals the number of columns of coeffs.
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Warning
¶ - Type
the interpretation of the occupation numbers may only be suitable
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for single-reference orbitals (not fractionally occupied natural orbitals.)
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When an occupation number is in ]0, 1], it is assumed that an alpha orbital
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is (fractionally) occupied. When an occupation number is in ]1, 2], it is
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assumed that the alpha orbital is fully occupied and the beta orbital is
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(fractionally) occupied.
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__init__
(kind, norba, norbb, occs, coeffs, energies, irreps)¶ Method generated by attrs for class MolecularOrbitals.
- Return type
None
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coeffs
: numpy.ndarray¶
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property
coeffsa
¶ Return alpha orbital coefficients.
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property
coeffsb
¶ Return beta orbital coefficients.
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energies
: numpy.ndarray¶
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property
energiesa
¶ Return alpha orbital energies.
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property
energiesb
¶ Return beta orbital energies.
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irreps
: numpy.ndarray¶
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property
irrepsa
¶ Return alpha irreps.
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property
irrepsb
¶ Return beta irreps.
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property
nbasis
¶ Return the number of spatial basis functions.
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property
norb
¶ Return the number of orbitals.
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occs
: numpy.ndarray¶
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property
occsa
¶ Return alpha occupation numbers.
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property
occsb
¶ Return beta occupation numbers.
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