class Convertfort10mol_workflow

This class manages the workflow of wavefunction conversion to JSD ansatz.

Module usage

from turboworkflows.workflow_convertfort10mol import Convertfort10mol_workflow

argument	type	default value	description
server_machine_name	str	localhost	name of the server machine for job submission.
queue_label	str	(None)	queue label for job submission.
mpi	bool	False	use MPI parallelization.
version	str	stable	version of packages to use.
sleep_time	int	1800	interval of job status check in seconds.

argument	type	default value	description
convertfort10mol_rerun	bool	False	if True, force rerun even if pickle file exists.
add_random_mo	bool	True	flag to add random molecular orbitals.
grid_size	float	0.10	grid size for x,y,z (Bohr).
additional_mo	int	0	number of additional molecular orbitals to add.