AdcGuessKind¶

class libadcc.AdcGuessKind¶

Bases: pybind11_builtins.pybind11_object

Class which collects information about the kind of guess vectors to be constructed. Python binding to adcc::AdcGuessKind.

Attributes Summary

`irrep`	String describing the irreducible representation to consider
`spin_block_symmetrisation`	Symmetrisation to enforce between equivalent spin blocks, which all yield the desired spin_change.
`spin_change`	The spin change to enforce in an excitation.
`spin_change_twice`	Twice the change of spin_change.

Attributes Documentation

spin_block_symmetrisation¶: Symmetrisation to enforce between equivalent spin blocks, which all yield the desired spin_change. E.g. if spin_change == 0, then both the alpha->alpha and beta->beta blocks of the singles part of the excitation vector achieve this spin change. The symmetry specified with this parameter will then be imposed between the a-a and b-b blocks. Valid values are “none”, “symmetric” and “antisymmetric”, where “none” enforces no symmetry.

spin_change¶: The spin change to enforce in an excitation. Typical values are 0 and -1.