Python PWLFC.integrate示例

示例#1

文件： reallfc.py 项目： eojons/gpaw-scme

    c_axi[0][0, 0] = 1.9
    cr_axi = {0: np.zeros((1, 2 * l + 1))}
    cr_axi[0][0, 0] = 1.9

    b = pd.zeros(1, dtype=complex)
    br = pdr.zeros(1)

    lfc.set_positions(spos_ac)
    lfc.add(b, c_axi)
    lfcr.set_positions(spos_ac)
    lfcr.add(br, cr_axi)

    a = pd.ifft(b)
    ar = pdr.ifft(br)
    equal(abs(a-ar).max(), 0, 1e-14)

    if l == 0:
        a = a[:, ::-1].copy()
        b0 = pd.fft(a)
        br0 = pdr.fft(a.real)

    lfc.integrate(b0, c_axi)
    lfcr.integrate(br0, cr_axi)
    assert abs(c_axi[0][0]-cr_axi[0][0]).max() < 1e-14

    c_axiv = {0: np.zeros((1, 2 * l + 1, 3), complex)}
    cr_axiv = {0: np.zeros((1, 2 * l + 1, 3))}
    lfc.derivative(b0, c_axiv)
    lfcr.derivative(br0, cr_axiv)
    assert abs(c_axiv[0][0]-cr_axiv[0][0]).max() < 1e-14

示例#2

spos_ac = np.array([(0.15, 0.45, 0.95)])

pd = PWDescriptor(45, gd)
a_G = pd.fft(a_R)

s = Spline(0, rc, 2 * x**1.5 / np.pi * np.exp(-x * r**2))
p = Spline(1, rc, 2 * x**1.5 / np.pi * np.exp(-x * r**2))
d = Spline(2, rc, 2 * x**1.5 / np.pi * np.exp(-x * r**2))

lfc = PWLFC([[s, p, d]], pd)
lfc.set_positions(spos_ac)
b_LG = pd.zeros(9)
lfc.add(b_LG, {0: np.eye(9)})
e1 = pd.integrate(a_G, b_LG)
assert abs(lfc.integrate(a_G)[0] - e1).max() < 1e-11

s1 = []
for i in range(9):
    x = [0, 0, 0, 0, 0, 0, 0, 0, 0]
    x[i] = 1
    s1.append(lfc.stress_tensor_contribution(a_G, {0: x}) - np.eye(3) * e1[i])

x = 1e-6
for dist in [[[x, 0, 0], [0, 0, 0], [0, 0, 0]],
             [[0, 0, 0], [0, x, 0], [0, 0, 0]],
             [[0, 0, 0], [0, 0, 0], [0, 0, x]],
             [[0, x, 0], [x, 0, 0], [0, 0, 0]],
             [[0, 0, x], [0, 0, 0], [x, 0, 0]],
             [[0, 0, 0], [0, 0, x], [0, x, 0]]]:
    e = dist + np.eye(3)

示例#3

文件： reallfc.py 项目： Xu-Kai/lotsofcoresbook2code

    c_axi[0][0, 0] = 1.9
    cr_axi = {0: np.zeros((1, 2 * l + 1))}
    cr_axi[0][0, 0] = 1.9

    b = pd.zeros(1, dtype=complex)
    br = pdr.zeros(1)

    lfc.set_positions(spos_ac)
    lfc.add(b, c_axi)
    lfcr.set_positions(spos_ac)
    lfcr.add(br, cr_axi)

    a = pd.ifft(b)
    ar = pdr.ifft(br)
    equal(abs(a-ar).max(), 0, 1e-14)

    if l == 0:
        a = a[:, ::-1].copy()
        b0 = pd.fft(a)
        br0 = pdr.fft(a.real)

    lfc.integrate(b0, c_axi)
    lfcr.integrate(br0, cr_axi)
    assert abs(c_axi[0][0]-cr_axi[0][0]).max() < 1e-14

    c_axiv = {0: np.zeros((1, 2 * l + 1, 3), complex)}
    cr_axiv = {0: np.zeros((1, 2 * l + 1, 3))}
    lfc.derivative(b0, c_axiv)
    lfcr.derivative(br0, cr_axiv)
    assert abs(c_axiv[0][0]-cr_axiv[0][0]).max() < 1e-14

示例#4

文件： stresstest.py 项目： eojons/gpaw-scme

spos_ac = np.array([(0.15, 0.45, 0.95)])

pd = PWDescriptor(45, gd)
a_G = pd.fft(a_R)

s = Spline(0, rc, 2 * x**1.5 / np.pi * np.exp(-x * r**2))
p = Spline(1, rc, 2 * x**1.5 / np.pi * np.exp(-x * r**2))
d = Spline(2, rc, 2 * x**1.5 / np.pi * np.exp(-x * r**2))

lfc = PWLFC([[s, p, d]], pd)
lfc.set_positions(spos_ac)
b_LG = pd.zeros(9)
lfc.add(b_LG, {0: np.eye(9)})
e1 = pd.integrate(a_G, b_LG)
assert abs(lfc.integrate(a_G)[0] - e1).max() < 1e-11

s1 = []
for i in range(9):
    x = [0, 0, 0, 0, 0, 0, 0, 0, 0]
    x[i] = 1
    s1.append(lfc.stress_tensor_contribution(a_G, {0: x}) -
              np.eye(3) * e1[i])

x = 1e-6
for dist in [[[x, 0, 0], [0, 0, 0], [0, 0, 0]],
             [[0, 0, 0], [0, x, 0], [0, 0, 0]],
             [[0, 0, 0], [0, 0, 0], [0, 0, x]],
             [[0, x, 0], [x, 0, 0], [0, 0, 0]],
             [[0, 0, x], [0, 0, 0], [x, 0, 0]],
             [[0, 0, 0], [0, 0, x], [0, x, 0]]]: