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