Source code for ase2sprkkr.input_parameters.definitions.torque

""" Torque 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




def input_parameters():
    """ Torque -Torque task input parameters definition"""
    input_parameters = InputParameters('torque', [
              CONTROL('TORQUE'),
              TAU,
              MODE,
              STRCONST,
              ENERGY(defaults={
                'EMIN':-0.2,
                'ImE' : 0.0,
                'GRID': 8,
                'NE'  : 36}),
              TASK('TORQUE').copy([ V('THETAQ', [90.0], info= """the angles characterizing the orientation of the direction û"""),
                  V('PHIQ', [90.0], info="""the angles characterizing the orientation of the direction û""")
              ]),
              SITES
          ],
        executable='kkrgen',
        mpi=True,
        info="TORQUE"
    )
    input_parameters['MODE'].copy_member('MODE').warning_condition = lambda x: \
      "Torque 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: \
      "Torque task does not support non-magnetic computation. Please disable " \
      "CONTROL.NONMAG, or the computation will fail." if x else None
    return input_parameters