class VMC_workflow

This class manages the workflow of VMC calculations.

Module usage

from turboworkflows.workflow_vmc import VMC_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
vmc_rerun	bool	False	if True, force rerun even if pickle file exists.
vmc_max_continuation	int	2	maximum number of continuation runs.
vmc_target_error_bar	float	2.0e-5	target error bar in Ha.
vmc_trial_steps	int	150	number of trial steps for initial run.
vmc_safe_trial_steps	bool	True	use safe minimum trial steps.
vmc_bin_block	int	10	binning length
vmc_warmupblocks	int	5	number of disregarded blocks,
vmc_num_walkers	int	-1	number of walkers, -1 (default) = the number of MPI processes
vmc_twist_average	bool	False	flag for twist average
vmc_kpoints	list	(None)	Monkhorst-Pack k-grids, [kx,ky,kz,nx,ny,nz], kx,ky,kz for grids, nx,ny,nz for shift=0, noshift=1.
vmc_force_calc_flag	bool	False	if True, compute energy and force, if False, compute only energy
vmc_maxtime	int	172000	maximum time (sec.)