Source code for ase2sprkkr.potentials.definitions.sections.mesh_information

from ...potential_definitions import PotSectionDefinition, \
                                   PotValueDefinition
from ...potential_sections import UniqueListSection

from ....common.grammar_types import DefKeyword, Array, Table, Integer
from ....sprkkr.radial_meshes import ExponentialMesh

[docs] class MeshInformationSection(UniqueListSection): _value_name = 'meshes' _value_class = ExponentialMesh
[docs] class MeshInformationSectionDefinition(PotSectionDefinition):
[docs] def __init__(self, name='MESH INFORMATION', **kwargs): V = PotValueDefinition members = [ V('MESH-TYPE', DefKeyword('EXPONENTIAL')), V('DATA', Table({'R(1)': 1e-6, 'DX' :2e-2, 'JRMT': 0, 'RMT': 0., 'JRWS': 721, 'RWS': 0.}, numbering='IM', numbering_format='>5', format='>16', #header_length=80 ) ), ] super().__init__(name, members, has_hidden_members=True)
result_class = MeshInformationSection
section = MeshInformationSectionDefinition