udkm1Dsim/test/test_unitCell.py at 03f87bd06d6fa1f2aa4d9b50f15e42551db1c874 · dschick/udkm1Dsim · GitHub

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#!/usr/bin/env python
# -*- coding: utf-8 -*-

from udkm1Dsim import Atom
from udkm1Dsim import UnitCell
from udkm1Dsim import u
u.default_format = '~P'
import numpy as np


def test_unit_cell():
    Fe = Atom('Fe')
    uc = UnitCell('uc', 'Unit Cell', 2.86*u.angstrom, heat_capacity=10*(u.J/u.kg/u.K),
                  lin_therm_exp=1e-6/u.K, therm_cond=1*(u.W/u.m/u.K),
                  opt_pen_depth=11*u.nm, sound_vel=5*(u.nm/u.ps))
    uc.add_atom(Fe, '0*(s+1)')
    uc.add_atom(Fe, '0.5*(s+1)')

    assert uc.id == 'uc'
    assert uc.name == 'Unit Cell'
    assert uc.a_axis == 2.86*u.angstrom
    assert uc.b_axis == 2.86*u.angstrom
    assert uc.c_axis == 2.86*u.angstrom
    assert uc.heat_capacity[0](300) == 10
    assert uc.lin_therm_exp[0](300) == 1e-6
    assert uc.therm_cond[0](300) == 1
    assert uc.opt_pen_depth == 11*u.nm
    assert uc.sound_vel == 5*(u.nm/u.ps)
    # test temperature-dependent parameters for float input
    uc.num_sub_systems = 2
    uc.heat_capacity = [10, 1000]
    uc.therm_cond = [10, 1000]
    uc.lin_therm_exp = [10, 1000]
    assert uc.heat_capacity_str == ['10', '1000']
    assert uc.heat_capacity[0](300) == 10
    assert uc.heat_capacity[1](300) == 1000
    assert uc.therm_cond_str == ['10', '1000']
    assert uc.therm_cond[0](300) == 10
    assert uc.therm_cond[1](300) == 1000
    assert uc.lin_therm_exp_str == ['10', '1000']
    assert uc.lin_therm_exp[0](300) == 10
    assert uc.lin_therm_exp[1](300) == 1000
    # test temperature-dependent parameters for str function input
    uc.heat_capacity = ['10*T', 'exp(300-T)+300']
    uc.therm_cond = ['10*T', 'exp(300-T)+300']
    uc.lin_therm_exp = ['10*T', 'exp(300-T)+300']
    assert uc.heat_capacity_str == ['10*T', 'exp(300-T)+300']
    assert uc.heat_capacity[0](300) == 3000
    assert uc.heat_capacity[1](300) == 301
    assert uc.therm_cond_str == ['10*T', 'exp(300-T)+300']
    assert uc.therm_cond[0](300) == 3000
    assert uc.therm_cond[1](300) == 301
    assert uc.lin_therm_exp_str == ['10*T', 'exp(300-T)+300']
    assert uc.lin_therm_exp[0](300) == 3000
    assert uc.lin_therm_exp[1](300) == 301
    # check backward compatibility
    uc.heat_capacity = ['lambda T: 10*T', 'lambda T: exp(300-T)+300']
    assert uc.heat_capacity_str == ['10*T', 'exp(300-T)+300']
    assert uc.heat_capacity[0](300) == 3000
    assert uc.heat_capacity[1](300) == 301
    # check subsystem temperatures
    uc.therm_cond = ['10*T_0 + 30*T_1', 'exp(300-T_1)+300']
    assert uc.therm_cond[0](np.array([300, 300])) == 12000
    assert uc.therm_cond[1](np.array([300, 300])) == 301
    uc.sub_system_coupling = ['500*(T_0-T_1)', 'lambda T: -500*(T[0]-T[1])']
    assert uc.sub_system_coupling[0](np.array([301, 300])) == 500
    assert uc.sub_system_coupling[1](np.array([301, 300])) == -500