htesp.q2r¶

Creates input file for q2r.x

Module Attributes

main([mpid, comp, prefix2, argv])

main is an alias so every helper in this package can be driven the same way; htesp.workflow calls the module by its historical entry name.

Functions

`main`([mpid, comp, prefix2, argv])	`main` is an alias so every helper in this package can be driven the same way; `htesp.workflow` calls the module by its historical entry name.
`q2r_in`([mpid, comp, prefix2, argv])	Prepare input files for force constant in real space (q2r.in) and obtain atomic displacement for a particular mode (dynmat.in).

htesp.q2r.q2r_in(mpid=None, comp=None, prefix2=None, argv=None)[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

htesp.q2r.main(mpid=None, comp=None, prefix2=None, argv=None)¶: main is an alias so every helper in this package can be driven the same way; htesp.workflow calls the module by its historical entry name.