def test_generate_reciprocal_vectors_squared(self):
# test cubic case
a = 6.
lattvectors = [[a if i == j else 0. for j in range(3)] for i in
range(3)]
brecip = [1.0966227112321507 for i in range(6)]
self.assertAlmostEqual(
list(generate_reciprocal_vectors_squared(lattvectors[0],
lattvectors[1],
lattvectors[2], 1.3)),
brecip)
# test orthorhombic case
lattconsts = [a, a / 2., 3. * a]
lattvectors = [[lattconsts[i] if i == j else 0. for j in range(3)] for i
in range(3)]
brval = 0.4873878716587337
brecip = [brval, brval / 4., brval / 4., brval]
self.assertAlmostEqual(
list(generate_reciprocal_vectors_squared(lattvectors[0],
lattvectors[1],
lattvectors[2], 1.)),
brecip)
# test triclinic case
lattvectors = [[1.5, 0.2, 0.3], [0.3, 1.2, .2], [0.5, 0.4, 1.3]]
brval = 24.28330561545568
brecip = [brval, brval]
self.assertAlmostEqual(
list(generate_reciprocal_vectors_squared(lattvectors[0],
lattvectors[1],
lattvectors[2], 30.)),
brecip)
def test_generate_reciprocal_vectors_squared(self):
# test cubic case
a = 6.
lattvectors = [[a if i == j else 0. for j in range(3)] for i in
range(3)]
brecip = [1.0966227112321507 for i in range(6)]
self.assertAlmostEqual(
list(generate_reciprocal_vectors_squared(lattvectors[0],
lattvectors[1],
lattvectors[2], 1.3)),
brecip)
# test orthorhombic case
lattconsts = [a, a / 2., 3. * a]
lattvectors = [[lattconsts[i] if i == j else 0. for j in range(3)] for i
in range(3)]
brval = 0.4873878716587337
brecip = [brval, brval / 4., brval / 4., brval]
self.assertAlmostEqual(
list(generate_reciprocal_vectors_squared(lattvectors[0],
lattvectors[1],
lattvectors[2], 1.)),
brecip)
# test triclinic case
lattvectors = [[1.5, 0.2, 0.3], [0.3, 1.2, .2], [0.5, 0.4, 1.3]]
brval = 24.28330561545568
brecip = [brval, brval]
self.assertAlmostEqual(
list(generate_reciprocal_vectors_squared(lattvectors[0],
lattvectors[1],
lattvectors[2], 30.)),
brecip)
def e_per(encut):
eper = 0
for g2 in generate_reciprocal_vectors_squared(a1, a2, a3, encut):
eper += (self.q_model.rho_rec(g2) ** 2) / g2
eper *= (q ** 2) * 2 * round(np.pi, 6) / vol
eper += (q ** 2) * 4 * round(np.pi, 6) * self.q_model.rho_rec_limit0 / vol
return eper
def e_per(encut):
eper = 0
for g2 in generate_reciprocal_vectors_squared(a1, a2, a3, encut):
eper += (self.q_model.rho_rec(g2)**2) / g2
eper *= (q**2) * 2 * round(np.pi, 6) / vol
eper += (q**2) * 4 * round(np.pi, 6) \
* self.q_model.rho_rec_limit0 / vol
return eper
