Important introduction for TurboGenius

TurboGenius has a very useful command line tool that allows us to manipulate input and output files very efficiently. One of the most useful function of the command line tool is its helper. To see this, please try to type the following command:

% turbogenius --help
Usage: turbogenius [OPTIONS] COMMAND [ARGS]...

Options:
--help  Show this message and exit.

Commands:
convertfort10        convertfort10_genius
convertfort10mol     convertfort10mol_genius
convertpfaff         readforward_genius
convertwf            convert wavefunction
correlated-sampling  correlated_sampling_genius
lrdmc                lrdmc_genius
lrdmcopt             lrdmc_genius
makefort10           makefort10_genius
prep                 prep_genius
vmc                  vmc_genius
vmcopt               vmcopt_genius

You can easily see what commands are implemented in TurboGenius. Please type the following command to see what options are implemented for each command,

e.g., vmcopt:

% turbogenius vmcopt --help
Usage: turbogenius vmcopt [OPTIONS]

Options:
-post                 Postprocess
-r                    Run a program
-g                    Generate an input file
-vmcoptsteps INTEGER  Specify vmcoptsteps
-optwarmup INTEGER    Specify optwarmupsteps
-steps INTEGER        Specify steps per one iteration
-bin INTEGER          Specify bin_block
-warmup INTEGER       Specify warmupblocks
-nw INTEGER           Specify num_walkers
-maxtime INTEGER      Specify maxtime
-optimizer TEXT       Specify optimizer, sr or lr
-learn FLOAT          Specify learning_rate
-reg FLOAT            Specify regularization
-opt_onebody          flag for opt_onebody
-opt_twobody          flag for opt_twobody
-opt_det_mat          flag for opt_det_mat
-opt_jas_mat          flag for opt_jas_mat
-opt_det_basis_exp    flag for opt_det_basis_exp
-opt_jas_basis_exp    flag for opt_jas_basis_exp
-opt_det_basis_coeff  flag for opt_det_basis_coeff
-opt_jas_basis_coeff  flag for opt_jas_basis_coeff
-twist                flag for twist_average
-kpts INTEGER...      kpts, Specify Monkhorst-Pack grids and shifts,
                    [nkx,nky,nkz,kx,ky,kz]
-plot                 flag for plotting graph
-log TEXT             logger level, DEBUG, INFO, ERROR
--help                Show this message and exit.

e.g.,lrdmc

meiwaku20pc06% turbogenius lrdmc --help
Usage: turbogenius lrdmc [OPTIONS]

Options:
-post             Postprocess
-r                Run a program
-g                Generate an input file
-steps INTEGER    Specify lrdmcsteps
-bin INTEGER      Specify bin_block
-corr INTEGER     Specify correcting_factor
-alat FLOAT       Specify alat
-etry FLOAT       Specify etry
-warmup INTEGER   Specify warmupblocks
-nw INTEGER       Specify num_walkers
-maxtime INTEGER  Specify maxtime
-twist            flag for twist_average
-force            flag for force_calc_flag
-nonlocal TEXT    Specify nonlocalmoves, tmove, dla, dlatm
-log TEXT         logger level, DEBUG, INFO, ERROR
--help            Show this message and exit.