q2r¶
Creates input file for q2r.x
Functions
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Prepare input files for force constant in real space (q2r.in) and obtain atomic displacement for a particular mode (dynmat.in). |
- q2r.q2r_in()[source]¶
Prepare input files for force constant in real space (q2r.in) and obtain atomic displacement for a particular mode (dynmat.in).
This function is responsible for creating input files required for calculating force constants in real space (q2r.in) and obtaining atomic displacement for a specific mode (dynmat.in). The default names for the input files are q2r-mpid-compound.in and dynamt-mpid-compound.in. The function is typically invoked within the ‘create-inputs’ bash script.
Parameters: None (relies on command-line arguments provided through sys.argv)
Returns: None