class Init_occ_workflow

This class manages the workflow of initializing molecular orbital occupancy.

Module usage

from turboworkflows.workflow_collection import Init_occ_workflow

Constructor arguments

initialization parameters

argument	type	default value	description
init_occ_rerun	bool	False	if True, force rerun even if pickle file exists.
init_occ_pkl_name	str	init_occ_genius	name of the pickle file to store workflow state.
mo_occ_fixed_list	list	[]	list of molecular orbital indices to fix.
mo_occ_fixed_occupied	bool	False	if True, fix all occupied orbitals.
mo_occ_thr	float	1.0e-3	threshold for molecular orbital occupation eigenvalues.
mo_num_conv	int	-1	number of molecular orbitals to use for convergence. default is -1 (use all).
mo_occ	list	[]	list of molecular orbital occupation eigenvalues.
mo_occ_delta	float	0.05	delta value for initializing occupation numbers.