deeperwin.model.init_model_fixed_params

deeperwin.model.init_model_fixed_params(config: deeperwin.configuration.ModelConfig, physical_config: deeperwin.configuration.PhysicalConfig)[source]

Computes CASSCF baseline solution for DeepErwin model and initializes fixed parameters.

Parameters

casscf_config (CASSCFConfig) – CASSCF hyperparmeters
physical_config (PhysicalConfig) – Description of the molecule

Returns

Initial fixed parameters

Return type

dict