correlated-sampling

Description

This command manages the correlated-sampling calculation. It internally calls readforward-serial.x and, turborvb-serial.x.

Synopsis

turbogenius correlated-sampling [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 correlated-sampling --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 vmcsteps

-bin INTEGER

2

Specify bin_block

-warmup INTEGER

1

Specify warmupblocks

-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

options

% turbogenius correlated-sampling --help
Usage: turbogenius correlated-sampling [OPTIONS]

Options:
  -post             Postprocess
  -r                Run a program
  -g                Generate an input file
  -steps INTEGER    Specify vmcsteps
  -bin INTEGER      Specify bin_block
  -warmup INTEGER   Specify warmupblocks
  -nw INTEGER       Specify num_walkers
  -maxtime INTEGER  Specify maxtime
  -twist            flag for twist_average
  -log TEXT         logger level, DEBUG, INFO, ERROR
  --help            Show this message and exit.

Environment variables

TURBOVMC_RUN_COMMAND

This specifies the execution command used in the DFT 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).

TURBOREADFORWARD_RUN_COMMAND

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

Input and output files

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

action

input

output

rename

-g

  • fort.10

  • pseudo.dat

  • datasvmc.input

  • readforward.input

  • correlated_sampling_genius_cli.pkl

-r

  • fort.10

  • fort.10_corr

  • pseudo.dat

  • correlated_sampling_genius_cli.pkl

  • bins.dat

  • corrsampilng.dat

  • fort.10_000000

  • fort.11

  • fort.12

  • fort.12.new

  • fort.readforward

  • out_readforward

  • out_vmc

  • parminimized.d

  • randseed.000000

-post

  • out_vmc

  • out_readforward

  • correlated_sampling_genius_cli.pkl

Notes

Corresponding input parameters

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

datasvmc.input

turbogenius option

section

paramter

vmcsteps (-steps)

&simulation

ngen

num_walkers (-nw)

&simulation

nw

maxtime (-maxtime)

&simulation

maxtime

twist_average (-twist)

kpoints

  • &parameters

    • yes_kpoints

  • &kpoints

    • kp_typ

    • nkx, nky, nkz, kx, ky, kz

    • skip_equivalence

    • double_kpgrid

  • &optimization

    • yeswrite10

readforward.input

turbogenius option

section

paramter

bin_block (-bin)

&corrfun

bin_length

warmupblocks (-warmup)

&corrfun

initial_bin