ReferenceState¶
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class
adcc.
ReferenceState
(hfdata, core_orbitals=None, frozen_core=None, frozen_virtual=None, symmetry_check_on_import=False, import_all_below_n_orbs=10)¶ Bases:
libadcc.ReferenceState
Attributes Summary
density
Return the Hartree-Fock density in the MO basis dipole_moment
Return the HF dipole moment of the reference state (that is the sum of the electronic and the nuclear contribution.) is_aufbau_occupation
Returns whether the molecular orbital occupation in this reference is according to the Aufbau principle (lowest-energy orbitals are occupied) mospaces
The MoSpaces object supplied on initialisation timer
Obtain the timer object of this class. Attributes Documentation
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density
¶ Return the Hartree-Fock density in the MO basis
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dipole_moment
¶ Return the HF dipole moment of the reference state (that is the sum of the electronic and the nuclear contribution.)
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is_aufbau_occupation
¶ Returns whether the molecular orbital occupation in this reference is according to the Aufbau principle (lowest-energy orbitals are occupied)
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mospaces
¶ The MoSpaces object supplied on initialisation
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timer
¶ Obtain the timer object of this class.
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