AdcGuessKind¶
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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
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irrep
¶ String describing the irreducible representation to consider
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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.
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spin_change
¶ The spin change to enforce in an excitation. Typical values are 0 and -1.
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spin_change_twice
¶ Twice the change of spin_change.
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