Source code for ase2sprkkr.input_parameters.definitions.jxc

"""JXC task input parameters definition"""
from .sections import TASK, CONTROL, TAU, ENERGY, SITES, STRCONST, MODE
from ..input_parameters_definitions import \
    InputParametersDefinition as InputParameters, \
    InputValueDefinition as V


[docs] def input_parameters(): """ JXC -JXC task input parameters definition""" input_parameters = InputParameters( 'jxc', [ CONTROL('JXC'), TAU, MODE, STRCONST, ENERGY(), TASK('JXC').copy([ V('CLURAD', 2.2, info= """The radius of a sphere restricting the cluster of atoms for which the exchange coupling constants will be calculated""" ) ]), SITES ], executable='kkrgen', mpi=True, info="JXC" ) input_parameters['MODE'].copy_member('MODE').warning_condition = lambda x: \ "JXC task does not support SREL (scalar relativity without spin) or " \ "NREL (no relativity at all) MODE. Please change SCF.MODE, or " \ "the computation will fail." if x in ('SREL', 'NREL') else None input_parameters['CONTROL'].copy_member('NONMAG').warning_condition = lambda x: \ "JXC task does not support non-magnetic computation. Please disable " \ "CONTROL.NONMAG, or the computation will fail." if x else None return input_parameters