lrdmc

Description

This command manages the LRDMC calculation. It internally calls turborvb.x for the calculation, and forcevmc.sh, forcevmc_kpoints.sh, and forcevmc_kpoints_parallel.sh for the postprocess.

Synopsis

turbogenius lrdmc [ACTION] [OPTIONS]

ACTION is one or any combination of -g (generate an input file), -r (run a program), or -post (perform postprocess). It is mandatory.

turbogenius lrdmc --help

This command shows the list of available options.

Options

general option

This option affects all actions.

option	default value	description
-log TEXT	INFO	Specify log level. The argument is DEBUG, INFO, or ERROR.

generate (-g) options

These options affect the generation of the input file. The correspondence between the options and the input parameters are described in the note section.

option	default value	description
-steps INTEGER	1000	Specify lrdmcsteps
-alat FLOAT	-0.20	Specify alat
-etry FLOAT	0.0	Specify etry
-nw INTEGER	-1	Specify num_walkers. If omitted, it is set to the number of MPI processes.
-maxtime INTEGER	3600	Specify maxtime
-twist	false	flag for twist_average
-force	false	flag for force_calc_flag
-nonlocal TEXT	tmove	Specify nonlocalmoves. Choose tmove, dla, or dlatm

postprocess (-post) options

These options affect the postprocess.

option	default value	description
-bin INTEGER	1	Specify bin_block
-warmup INTEGER	1	Specify warmupblocks
-corr INTEGER	1	Specify correcting_factor

Environment variables

TURBOVMC_RUN_COMMAND

This specifies the execution command used in the LRDMC calculation. The default is turborvb-serial.x. If the MPI parallel version is to be used, set the variable, for example, to mpiexec -n 16 turborvb-mpi.x, where mpiexec is the MPI launch command, and -n 16 specifies the number of MPI processes (16 in this case).

TURBOFORCEFN_RUN_COMMAND

This specifies the execution command used for the postprocess. The default is forcevmc.sh.

TURBOFORCEFN_KPOINTS_RUN_COMMAND

This specifies the execution command used for the postprocess. The default is forcevmc_kpoints.sh.

TURBOFORCEFN_KPOINTS_PARA_RUN_COMMAND

This specifies the execution command used for the postprocess. The default is forcevmc_kpoints_parallel.sh.

Input and output files

This subcommand generates datasfn.input, each variable is described in turborvbtutorial_command_prep.x.

action	input	output	rename
-g	fort.10 pseudo.dat	datasfn.input lrdmc_genius_cli.pkl
-r	datasfn.input fort.10 pseudo.dat lrdmc_genius_cli.pkl	fort.11 fort.12 out_fn parminimized.d randseed.000000
-post	parminimized.d out_fn fort.12 lrdmc_genius_cli.pkl	forcefn.out fort.20 fort.21 fort.21.1 fort.21_master fort.22 pip0_fn.d

Notes

Corresponding input parameters

The correspondence between the options and the input parameters in datasfn.input is summarized as follows.

turbogenius option	section	paramter
lrdmcsteps (-steps)	&simulation	ngen
num_walkers (-nw)	&simulation	nw
maxtime (-maxtime)	&simulation	maxtime
alat (-alat)	&dmclrdmc	alat
etry (-etry)	&dmclrdmc	etry
time_branching	&dmclrdmc	tbra
pw_regularization	&dmclrdmc	trye_wagner cutweight
nonlocalmoves (-nonlocal)	&dmclrdmc	typereg npow
force_calc_flag (-force)	&parameters	ieskin typedyncell yes_press
twist_average (-twist) kpoints	&kpoints	(see below)

kpoints

When twist_average is 0 or False, no additional parameters concerning kpoints are set. When twist_average is 1 or True, i.e. Monkhorst-Pack algorithm is enabled, the following parameters are set, where kpoints is an array of integers containing nkx, nky, nkz, kx, ky, and kz:

section	paramter	value
&parameters	yes_kpoints	.true.
&kpoints	kp_type	1
	nk1, nk2, nk3	nkx, nky, nkz
	k1, k2, k3	kx, ky, kz
	skip_equivalence	.true.
	double_kpgrid	.true.

When twist_average is 2, i.e. the user-defined parameters are used, the following parameters are set:

section	paramter	value
&parameters	yes_kpoints	.true.
&kpoints	kp_type	2
	nk1	length of kpoints_up or kpoints_dn
	double_kpgrid	.true.

kpoints should contain two arrays kpoints_up and kpoints_dn, each holds an array of 4-component arrays having [kx, ky, kz, wkp].