MoSpaces

class adcc.MoSpaces(hfdata, core_orbitals=None, frozen_core=None, frozen_virtual=None)

Bases: libadcc.MoSpaces

Construct an MoSpaces object, which holds information for translating between the adcc convention of arranging molecular orbitals and the convention of the host program.

The documentation of each field here is only brief. Details can be found in :py:`adcc.ReferenceState.__init__`.

Parameters

• hfdata – Host-program object with Hartree-Fock data.

• core_orbitals (int or list or tuple, optional) – The orbitals to be put into the core-occupied space.

• frozen_core (int or list or tuple, optional) – The orbitals to be put into the frozen core space.

• frozen_virtuals (int or list or tuple, optional) – The orbitals to be put into the frozen virtual space.

Attributes Summary

core_orbitals	The spin orbitals selected to reside in the core space (in the index convention of the host provider).
frozen_core	The frozen (inactive) occupied spin orbitals (in the index convention of the host provider).
frozen_virtual	The frozen (inactive) virtual spin orbitals (in the index convention of the host provider).
occupied_orbitals	The active valence-occupied spin orbitals (in the index convention of the host provider).
virtual_orbitals	The active virtual spin orbitals (in the index convention of the host provider).

Attributes Documentation

core_orbitals

The spin orbitals selected to reside in the core space (in the index convention of the host provider).

frozen_core

The frozen (inactive) occupied spin orbitals (in the index convention of the host provider).

frozen_virtual

The frozen (inactive) virtual spin orbitals (in the index convention of the host provider).

occupied_orbitals

The active valence-occupied spin orbitals (in the index convention of the host provider).

virtual_orbitals

The active virtual spin orbitals (in the index convention of the host provider).