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

from ...potential_definitions import PotSectionDefinition, PotValueDefinition
from ...potential_sections import ASEArraySection

from ....common.grammar_types import Table




class ChargeMomentsSection(ASEArraySection):
    pass





class ChargeMomentsSectionDefinition(PotSectionDefinition):
    array_name = "charge_moments"



    def __init__(self, name="CHARGE MOMENTS", **kwargs):
        V = PotValueDefinition
        members = [
            V(
                "DATA",
                Table(
                    numbering="IQ",
                    grouping=True,
                    group_size="NLMTOP-CHR",
                    CMNTQ=float,
                    numbering_format="{:>10}",
                    grouping_format="{:>3}",
                    flatten=True,
                ),
                name_in_grammar=False,
                is_optional=True,
            )
        ]
        super().__init__(name, members, has_hidden_members=True, is_optional=True)


    result_class = ChargeMomentsSection



section = ChargeMomentsSectionDefinition