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

from ...potential_definitions import PotSectionDefinition, \
                                   PotValueDefinition
from ...potential_sections import PotentialSection as PotSection, AtomicTypePotentialSection
from ....common.grammar_types import NumpyArray, RawData
from ....common.configuration_definitions import SeparatorDefinition
import re


[docs]class ChargeSection(PotSection): pass
[docs]class ChargesSection(AtomicTypePotentialSection): property_name = 'charge' property_label = 'radial charge'
[docs]class ChargeSectionDefinition(PotSectionDefinition):
[docs] def __init__(self, name='CHARGE', **kwargs): V = PotValueDefinition members = [ V('TYPE', int), V('DATA', NumpyArray(line_length=100, shape=(2,-1), ends_with=re.compile("\n(={79}|-{79})"), ends_with_str = "=" * 79, item_format='% .14E', indented=1), name_in_grammar=False, ), V('FULLPOT', RawData(ends_with=re.compile("\n?={79}"), ends_with_str="=" * 79, condition=lambda x: len(x)), required=False, name_in_grammar=False, write_condition = lambda x: x() != ''), SeparatorDefinition('=', length=79) ] super().__init__(name, members, has_hidden_members=True, is_repeated=True, is_optional=True)
result_class = ChargeSection repeated_class = ChargesSection
section = ChargeSectionDefinition