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.

Description

In the Init_occ_workflow class, the initial occupation workflow is executed asynchronously (via async_launch()). The workflow initializes molecular orbital occupations in fort.10 for LRDMC optimization by setting occupation numbers and constraint flags (no job submission; runs locally).

If the pkl file already exists and init_occ_rerun is False, the operation is skipped. Otherwise, the workflow:

• Reads fort.10 with turbogenius.pyturbo.io_fort10.IO_fort10, selects MO indices from mo_occ_thr or mo_num_conv, and optionally fixes occupied orbitals via mo_occ_fixed_list and mo_occ_fixed_occupied.

• Updates constraint and coefficient data (with mo_occ_delta for non-fixed orbitals) and writes the modified fort.10 in place.

• Persists state in a pkl file under the pkl directory.

On success, the method returns (status, list of output file paths under the root directory, and an empty output-values dict).

See also

• turbogenius.pyturbo.io_fort10.IO_fort10 — fort.10 I/O used for occupation and constraint updates.