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

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


[docs] class MomentSection(PotSection): pass
[docs] class MomentsSection(AtomicTypePotentialSection): property_name = 'moments'
[docs] def write_data(self, typ, section, index): section.TYPE = index section.DATA = typ.moments.as_tuple()
[docs] class MomentsSectionDefinition(PotSectionDefinition):
[docs] def __init__(self, name='MOMENTS', **kwargs): V = PotValueDefinition members = [ V('TYPE', int), V('DATA', NumpyArray(lines=1, shape=(5,), written_shape=(1,5), item_format='% .14E', indented=1), name_in_grammar=False), SeparatorDefinition('=', length=79) ] super().__init__(name, members, has_hidden_members=True, is_repeated=True, is_optional=True, alternative_names='MOMENTS QEL NOS SMT OMT HFF', name_regex=re.compile(r'MOMENTS(?:(?: *[A-Z]{3}){5})'), write_alternative_name=True, )
result_class = MomentSection repeated_class = MomentsSection
section = MomentsSectionDefinition