class Conversion_wf_workflow

This class manages the workflow of wavefunction conversion between various ansatz.

Module usage

from turboworkflows.workflow_collection import Conversion_wf_workflow

Constructor arguments

conversion parameters

argument	type	default value	description
conversion_wf_rerun	bool	False	if True, force rerun even if pickle file exists.
to_wf	str	agps	target wavefunction format. Options: ‘sd’, ‘agps’, ‘agpu’, ‘pf’.
grid_size	float	0.10	grid size (bohr).
additional_hyb	list	[]	additional hybrid orbitals to include.
nosym	bool	False	flag for nosymmetry.
clean_flag	bool	True	clean temporary files.
only_generate_template	bool	False	only generate template without full conversion.
change_contr	bool	True	enable to change contraction coefficients.