deepmd.utils.econf_embd

Attributes

electronic_configuration_embedding
normalized_electronic_configuration_embedding

Functions

make_econf_embedding(→ dict[str, numpy.ndarray])	Make the electronic configuration embedding.
transform_to_spin_rep(→ dict[str, numpy.ndarray])	Transform electron occupation of 0/1/2 to -1,-1/-1,1/1,1.

Module Contents

deepmd.utils.econf_embd.electronic_configuration_embedding

deepmd.utils.econf_embd.normalized_electronic_configuration_embedding

deepmd.utils.econf_embd.make_econf_embedding(types: list[str], flatten: bool = True) → dict[str, numpy.ndarray]

Make the electronic configuration embedding.

deepmd.utils.econf_embd.transform_to_spin_rep(res: dict[str, numpy.ndarray]) → dict[str, numpy.ndarray]

Transform electron occupation of 0/1/2 to -1,-1/-1,1/1,1.