Source code for scm.input_classes.engines.lennardjones

from __future__ import annotations
from pathlib import Path
from typing import Iterable, Literal, Sequence
from scm.pisa.block import DriverBlock,EngineBlock,FixedBlock,FreeBlock,InputBlock
from scm.pisa.key import BoolKey,FloatKey,FloatListKey,IntKey,IntListKey,MultipleChoiceKey,PathStringKey,StringKey,BoolType

[docs]class LennardJones(EngineBlock):
    r"""
    
    
    :ivar Cutoff: The distance at which the interaction is truncated.
    :vartype Cutoff: float | FloatKey
    :ivar Eps: The depth of the potential well.
    :vartype Eps: float | FloatKey
    :ivar RMin: The distance of the potential minimum.
    :vartype RMin: float | FloatKey
    """
    def __post_init__(self):
        self.Cutoff: float | FloatKey = FloatKey(name='Cutoff', comment='The distance at which the interaction is truncated.', default=15.0, unit='Angstrom')
        self.Eps: float | FloatKey = FloatKey(name='Eps', comment='The depth of the potential well.', default=1.0, unit='Hartree')
        self.RMin: float | FloatKey = FloatKey(name='RMin', comment='The distance of the potential minimum.', default=1.0, unit='Angstrom')