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

Constructor arguments

job parameters

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.

LRDMC extrapolation parameters

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.

Description

In the LRDMC_ext_workflow class, the LRDMC extrapolation workflow is executed asynchronously (via async_launch()). The workflow runs LRDMC at multiple time step (alat) values and extrapolates the energy to the \(a \to 0\) limit using polynomial fitting.

The workflow:

For each value in lrdmc_alat_list, creates a subdirectory alat_{value}, copies lrdmc_input_files (e.g. fort.10, pseudo.dat) into it, and launches an LRDMC_workflow instance with that alat. All alat runs are launched concurrently with asyncio.gather().
After all runs complete, collects energies and errors from each alat directory, writes evsa.in and evsa.gnu, and runs funvsa.x to fit energy vs. \(a^2\) with a polynomial of degree degree_poly.
Reads the extrapolated energy and error (constant term) from evsa.out, stores them in output_values["energy"] and output_values["error"], and generates a plot Energy_vs_alat.png.

No pkl-based skip logic is applied at the top level; each inner LRDMC_workflow uses its own continuation and pkl state. On success, the method returns (status, list of output file paths under the root directory, and an output-values dict containing the extrapolated "energy" and "error").