"""
MDSuite: A Zincwarecode package.
License
-------
This program and the accompanying materials are made available under the terms
of the Eclipse Public License v2.0 which accompanies this distribution, and is
available at https://www.eclipse.org/legal/epl-v20.html
SPDX-License-Identifier: EPL-2.0
Copyright Contributors to the Zincwarecode Project.
Contact Information
-------------------
email: zincwarecode@gmail.com
github: https://github.com/zincware
web: https://zincwarecode.com/
Citation
--------
If you use this module please cite us with:
Summary
-------
"""
from dataclasses import dataclass
standard_state_pressure = 100000 # Pa -- Standard state pressure
avogadro_constant = 6.02214076e23 # mol^-1 -- Avogadro's constant
elementary_charge = 1.602176634e-19 # C -- Elementary charge
boltzmann_constant = 1.380649e-23 # J K^-1 -- Boltzmann constant
hyperfine_transition_frequency = (
9192631770 # Hz -- Hyperfine transition frequency of Cs-133
)
luminous_efficacy = 683 # lm W^-1 -- Luminous efficacy
planck_constant = 6.62607015e-34 # J Hz^-1 -- Planck constant
reduced_planck_constant = 1.054571817e-34 # J s -- Reduced Planck constant
speed_of_light = 299792458 # m s^-1 -- Speed of light in a vacuum
gravity = 9.80665 # m s^-2 -- Standard acceleration due to gravity on earth
atmosphere = 101325 # Pa -- Standard atmospheric pressure
golden_ratio = 1.618033988749895 # The golden ratio as taken from scipy
[docs]@dataclass(frozen=True)
class Units:
"""
Dataclass for the units.
"""
time: float
length: float
energy: float
NkTV2p: float
boltzmann: float
temperature: float
pressure: float
avogadro: float = 6.02214076e23
elementary_charge: float = 1.602176634e-19
@property
def volume(self) -> float:
"""Get the volume factor"""
return self.length**3
REAL = Units(
time=1e-15,
length=1e-10,
energy=4184 / 6.02214076e23,
NkTV2p=68568.415,
boltzmann=0.0019872067,
temperature=1,
pressure=101325.0,
)
METAL = Units(
time=1e-12,
length=1e-10,
energy=1.6022e-19,
NkTV2p=1.6021765e6,
boltzmann=8.617343e-5,
temperature=1,
pressure=100000,
)
SI = Units(
time=1,
length=1,
energy=1,
NkTV2p=1.380649e-23,
boltzmann=1.386049e-23,
temperature=1,
pressure=1,
)
units_dict = {"real": REAL, "metal": METAL, "si": SI}