class LRDMC_ext_workflow

This class manages the workflow of LRDMC calculations with extrapolation of lattice parameter to zero.

Module usage

from turboworkflows.workflow_lrdmc_ext import LRDMC_ext_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
lrdmc_input_files	list	[fort.10, pseudo.dat]	list of input files for LRDMC.
lrdmc_rerun	bool	False	if True, force rerun even if pickle file exists.
lrdmc_max_continuation	int	2	maximum number of continuation runs per alat.
lrdmc_target_error_bar	float	2.0e-5	target error bar in Ha.
lrdmc_trial_steps	int	150	number of trial steps for initial run.
lrdmc_bin_block	int	10	binning length.
lrdmc_warmupblocks	int	5	number of warmup blocks to discard.
lrdmc_correcting_factor	int	10	correcting factor for error estimation.
lrdmc_trial_etry	float	0.0	trial energy (Ha)
lrdmc_alat_list	list	[-0.20, -0.30, -0.40]	list of alat values for extrapolation. (Bohr)
lrdmc_time_branching	float	0.10	interval between two branching steps. (a.u.)
lrdmc_nonlocalmoves	str	dla	treatment of locality approximation, choose from tmove, dla, dlatm
lrdmc_num_walkers	int	-1	number of walkers, -1 (default) = the number of MPI processes
lrdmc_twist_average	float	False	flag for twist average
lrdmc_kpoints	list	[]	Monkhorst-Pack k-grids, [kx,ky,kz,nx,ny,nz], kx,ky,kz for grids, nx,ny,nz for shift=0, noshift=1.
lrdmc_force_calc_flag	bool	False	calculate forces.
lrdmc_pw_regularization	float	0.0	if it is > 0.0, the Pathak-Wager regularization is turned on.
lrdmc_maxtime	int	172000	maximum time (sec.)
degree_poly	int	2	degree of polynomial for extrapolation.