CLI Arguments

This section provides a detailed overview of the command-line interface arguments available in the greenWTE package.

solve_iter Module

greenWTE iterative solver

usage: python3 -m greenWTE.solve_iter [-h] [-t TEMPERATURE]
                                      [-k SPATIAL_FREQUENCY]
                                      [-w OMEGA_RANGE [OMEGA_RANGE ...]]
                                      [-xg EXCLUDE_GAMMA] [-m MAX_ITER]
                                      [-cr CONV_THR_REL] [-ca CONV_THR_ABS]
                                      [-sp] [-is {gmres,cgesv}]
                                      [-os {aitken,plain,root,none}]
                                      [--diag-velocity-operator]
                                      [-s {diagonal,diag,full,offdiagonal,offdiag,gradT,anticommutator}]
                                      [-d {x,y,z}] [-dT DT_INIT DT_INIT]
                                      [--dry-run]
                                      input output

Positional Arguments

input: HDF5 input file from phono3py
output: HDF5 output file

Named Arguments

-t, --temperature

Default: 350.0

-k, --spatial-frequency

spatial frequency in 10^(rad/m)

Default: 7

-w, --omega-range

temporal frequency range in 10^(rad/s)

Default: [5, 15, 25]

-xg, --exclude-gamma

exclude gamma point from the calculation

Default: True

-m, --max-iter

maximum number of iterations

Default: 100

-cr, --conv-thr-rel

relative convergence threshold

Default: 1e-10

-ca, --conv-thr-abs

absolute convergence threshold

Default: 0

-sp, --single-precision

use single precision

Default: False

-is, --inner-solver

Possible choices: gmres, cgesv

inner solver to use

Default: 'gmres'

-os, --outer-solver

Possible choices: aitken, plain, root, none

outer solver to use

Default: 'aitken'

--diag-velocity-operator

set offdiagonal elements of velocity operator to zero

Default: False

-s, --source-type

Possible choices: diagonal, diag, full, offdiagonal, offdiag, gradT, anticommutator

structure of source term

Default: 'gradT'

-d, --direction

Possible choices: x, y, z

direction of the temperature grating vector

Default: 'x'

-dT, --dT-init

real and imaginary parts of the initial guess for temperature change at the first frequency; this value is used as dT, when outer-solver is chosen as ‘none’.

Default: [1.0, 1.0]

--dry-run

initialize solver but do not run the calculation; for testing purposes

Default: False

solve_green Module

greenWTE green solver

usage: python3 -m greenWTE.solve_green [-h] [-t TEMPERATURE]
                                       [-k SPATIAL_FREQUENCY]
                                       [-w OMEGA_RANGE [OMEGA_RANGE ...]]
                                       [-m MAX_ITER] [-cr CONV_THR_REL]
                                       [-ca CONV_THR_ABS]
                                       [-os {aitken,plain,root,none}]
                                       [-s {diagonal,diag,full,offdiagonal,offdiag,gradT,anticommutator}]
                                       [-d {x,y,z}] [-dT DT_INIT DT_INIT]
                                       [-dp] [--dry-run]
                                       input green output

Positional Arguments

input: HDF5 input file from phono3py
green: HDF5 file for Green’s function
output: HDF5 output file

Named Arguments

-t, --temperature

Default: 350.0

-k, --spatial-frequency

spatial frequency in 10^(rad/m)

Default: 7

-w, --omega-range

temporal frequency range in 10^(rad/s)

Default: [5, 15, 25]

-m, --max-iter

maximum number of iterations

Default: 100

-cr, --conv-thr-rel

relative convergence threshold

Default: 1e-10

-ca, --conv-thr-abs

absolute convergence threshold

Default: 0

-os, --outer-solver

Possible choices: aitken, plain, root, none

outer solver to use

Default: 'aitken'

-s, --source-type

Possible choices: diagonal, diag, full, offdiagonal, offdiag, gradT, anticommutator

structure of source term

Default: 'gradT'

-d, --direction

Possible choices: x, y, z

direction of the temperature grating vector

Default: 'x'

-dT, --dT-init

real and imaginary parts of the initial guess for temperature change at the first frequency; this value is used as dT, when outer-solver is chosen as ‘none’.

Default: [1.0, 1.0]

-dp, --double-precision

use double precision

Default: False

--dry-run

initialize solver but do not run the calculation; for testing purposes

Default: False

precompute_green Module

greenWTE Green’s function precomputation

usage: python3 -m greenWTE.precompute_green [-h] [--batch]
                                            [-t TEMPERATURE_RANGE [TEMPERATURE_RANGE ...]]
                                            [-k SPATIAL_FREQUENCY_RANGE [SPATIAL_FREQUENCY_RANGE ...]]
                                            [-w OMEGA_RANGE [OMEGA_RANGE ...]]
                                            [-d {x,y,z}] [-dp] [--dry-run]
                                            input output

Positional Arguments

input: HDF5 input file from phono3py
output: output directory for HDF5 file(s)

Named Arguments

--batch

Enable batch mode; process full (w, k) pair; can be memory-heavy

Default: False

-t, --temperature-range

temperature range in Kelvin

Default: [50, 400, 8]

-k, --spatial-frequency-range

spatial frequency range in 10^(rad/m)

Default: [3, 9, 7]

-w, --omega-range

temporal frequency range in 10^(rad/s)

Default: [0, 15, 16]

-d, --direction

Possible choices: x, y, z

direction of the temperature grating vector

Default: 'x'

-dp, --double-precision

use double precision

Default: False

--dry-run

initialize but do not run the calculation; for testing purposes

Default: False