triqs_dftkit.vasp.plovasp.inpconf.ConfigParameters

class triqs_dftkit.vasp.plovasp.inpconf.ConfigParameters(input_filename, verbosity=1)[source]

Class responsible for parsing of the input config-file.

Parameters:

  • sh_required, sh_optional : required and optional parameters of shells

  • gr_required, gr_optional : required and optional parameters of groups

The dictionary contains a mapping of conf-file keywords to a pair of objects:

  1. internal name of a parameter

  2. function used to convert an input string into data for a given parameter

Methods

check_for_unknown_parameters(section, known_pars)

Issues a warning for every option in section that is not part of known_pars (the set of keywords recognized for this section type).

groups_shells_consistency()

Ensures consistency between groups and shells. In particular:

parse_band_window(par_str)

Band window is given by two ints, with the first one being smaller than the second one.

parse_energy_window(par_str)

Energy window is given by two floats, with the first one being smaller than the second one.

parse_file_tmatrix(filename)

Parses a file 'filename' containing transformation matrices for each ion.

parse_general()

Parses [General] section.

parse_groups()

Parses [Group] sections.

parse_input()

Parses input conf-file.

parse_parameter_set(section, param_set[, ...])

Parses required or optional parameter set from a section.

parse_shells()

Parses all [Shell] sections.

parse_string_dosmesh(par_str)

Two formats are accepted:

parse_string_int(par_str)

int parameters

parse_string_ion_list(par_str)

The ion list accepts the following formats:

parse_string_logical(par_str)

Logical parameters are given by string 'True' or 'False' (case does not matter).

parse_string_tmatrix(par_str, real)

Transformation matrix is defined as a set of rows separated by a new line symbol.