4.2. curp cal-tc

curp cal-tc [-h] -o FILE [-a FILE] [-af FORMAT] [-r FIRST LAST INTER]
            [-s SHIFT] [--sample-number NSAMPLE] [-dt DT] [-c COEFFICIENT]
            [-v]
            FLUX_FILENAME

Calculate transport coefficients(tc) from energy and heat flux data.

4.2.1. Positional arguments

FLUX_FILENAME

The filepath of flux data.

4.2.2. Options

-h, –help

Show this help message and exit.

-o FILE, –tc-file FILE

The filename of tc data(output).

-a FILE, –acf-file FILE (default: None)

The filename of auto correlation function(acf) data.

-af FORMAT, –acf-file-format FORMAT {netcdf|ascii} (default: netcdf)

The file format of acf data. Supported formats are netcdf and ascii.

-r FIRST LAST INTER, –frame-range FIRST LAST INTER (type: int, default: 1, -1, 1)

The range of flux frame; fist frame, last frame, interval step.

-s SHIFT, –average-shift SHIFT (type: int, default: 1)

The frame to shift for averaging.

–sample-number NSAMPLE (type: int, default: 0)

number of sample for one flux data file. Default value is 0 that present to make samples as much as possible.

-dt DT, –dt DT (type: float, default: None)

t of between the neighbour frames. The unit is in ps. Default value is determined by time variable in flux data.

-c COEFFICIENT, –coefficient COEFFICIENT (type: float, default: False)

Multiply acf by given coefficient.

-v, –verbose (default: False)

Turn on debug mode.