vmc

Description

This command manages the VMC calculation. It internally calls turborvb.x for the calculation, and forcevmc.sh, forcevmc_kpoints.sh, or forcevmc_kpoints_paralle.sh for the postprocess.

Synopsis

turbogenius vmc [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 vmc --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 datasvmc.input.

option

default value

description

-steps INTEGER

1000

Specify vmcsteps

-nw INTEGER

-1

Specify num_walkers

-maxtime INTEGER

3600

Specify maxtime

-twist

false

flag for twist_average

-kpts INTEGER…

[0, 0, 0, 0, 0, 0]

Specify Monkhorst-Pack grids and shifts, [nkx,nky,nkz,kx,ky,kz]

-force

false

flag for force_calc_flag

postprocess (-post) options

These options affect the postprocess.

option

default value

description

-bin INTEGER

1

Specify bin_block

-warmup INTEGER

1

Specify warmupblocks

Environment variables

TURBOVMC_RUN_COMMAND

This specifies the execution command used in the VMC 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).

TURBOREADALLES_RUN_COMMAND

This specifies the path to the readalles.x command. It is used during the postprocess when the twist average is considered.

Input and output files

  • This subcommand generates datasvmc.input, each variable is described in turborvbtutorial_command_turborvb.x.

action

input

output

rename

-g

  • fort.10

  • pseudo.dat

  • datasvmc.input

  • vmc_genius_cli.pkl

-r

  • fort.10

  • pseudo.dat

  • datasvmc.input

  • vmc_genius_cli.pkl

  • fort.11

  • fort.12

  • out_vmc

  • parminimized.d

  • randseed.000000

  • turborvb.scratch

-post

  • out_vmc

  • parminimized.d

  • fort.12

  • vmc_genius_cli.pkl

  • forcevmc.out

  • fort.20

  • fort.21

  • fort.21.1

  • fort.21_master

  • fort.22

  • pip0.d

Notes

Corresponding input parameters

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

turbogenius option

section

paramter

vmcsteps (-steps)

&simulation

ngen

num_walkers (-nw)

&simulation

nw

maxtime (-maxtime)

&simulation

maxtime

twist_average (-twist)

  • True or nonzero

    • &parameters ieskin = 1

    • &parameters typedyncell = 2 (periodic case)

    • &parameters yespress = .true. (periodic case)

  • False or 0

    • &vmc epscut = 0.0

kpoints (-kpts)

&kpoints

(see below)

force_calc_flag (-force)

  • &vmc epscut

  • &parameters typedyncell

  • &parameters yespress

kpoints (advanced)

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].