A fast and precise DFT wavelet code


A fast and precise DFT wavelet code
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pre-/post-processing: bigdft-tool

The executable bigdft-tool serves as a tool for various pre- and post-processing operations.

file format conversion

This options allows to convert files containing the atomic positions (or forces, resp.) to a different format. In addition you can convert from cartesian to internal coordinates.

The possible file formats are .xyz, .ascii, .yaml and .int (see the page Atomic positions file format).

This conversion is done by typing

bigdft-tool -a transform-coordinates --infile=<in> --outfile=<out>

in is the input file name (including the file extension).

out is the output file name (including the file extension).

The action is determined solely based on the extension of the input and output files! If both input and output format are either .xyz, .ascii or .yaml, only a format conversion is done. If, however, one of the extensions is .int, then in addition a conversion between cartesian and internal coordinates is performed.

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