htesp.checkfreq

Module to check if frequency is less than cutoff value

Module Attributes

DEFAULT_FLAG_FILE

default name of the marker file written when a soft mode is found

Functions

check_freq(filename[, flag_file])

If frequencies less than -1 THz are found, a file 'freq.dat' is created.

main([file_name, flag_file, argv])

main function.
htesp.checkfreq.DEFAULT_FLAG_FILE = 'freq.dat'

default name of the marker file written when a soft mode is found

htesp.checkfreq.check_freq(filename, flag_file='freq.dat')[source]

If frequencies less than -1 THz are found, a file ‘freq.dat’ is created. It runs within the ‘checkfreq-scan’ bash script.

Parameters:

  • filename (str): Phonon frequency filename in ‘name.freq.gp’ format created in QE calculations.

  • flag_file (str): FIX(22) – name of the marker file to write. It used to be the hard-coded ‘freq.dat’ in the current directory, so two materials checked from the same directory overwrote each other’s marker. The default is unchanged.

Returns:

None

htesp.checkfreq.main(file_name=None, flag_file=None, argv=None)[source]

main function.

FIX(21)/FIX(22): main is the entry point htesp.workflow.run_helper() calls; an optional second argument names the marker file.