scine_autocas.autocas_utils

The autocas_utils module.

Subclasses

active_space

determines the active space and holds all related variables

diagnostics

contains defaults for thresholds, holds entropy variables and is used to determine diagnostic values

input_handler

handles all yaml input files for autocas_utils

large_active_spaces

handles the large active space protocol

molecule

handles all molecule related variables

Modules

scine_autocas.autocas_utils.active_space	Determine the active space.
scine_autocas.autocas_utils.cas_combination	Combine active spaces and occupation lists.
scine_autocas.autocas_utils.diagnostics	Provide diagnostics for autoCAS.
scine_autocas.autocas_utils.input_handler	Handle input files for autoCAS.
scine_autocas.autocas_utils.large_active_spaces	A handler for large active space protocol.
scine_autocas.autocas_utils.molecule	A molecular data container.