def test_get_jk(self):
df = fft.DF(cell)
dm = mf0.get_init_guess()
vj0, vk0 = get_jk(mf0, cell, dm, kpt=kpts[0])
vj1, vk1 = df.get_jk(dm, kpts=kpts[0], exxdiv=None)
self.assertTrue(vj1.dtype == numpy.complex128)
self.assertTrue(vk1.dtype == numpy.complex128)
self.assertTrue(np.allclose(vj0, vj1, atol=1e-9, rtol=1e-9))
self.assertTrue(np.allclose(vk0, vk1, atol=1e-9, rtol=1e-9))
ej1 = numpy.einsum('ij,ji->', vj1, dm)
ek1 = numpy.einsum('ij,ji->', vk1, dm)
self.assertAlmostEqual(ej1, 2.2642719646779832, 9)
self.assertAlmostEqual(ek1, 3.2581479552187513, 9)
dm = mf0.get_init_guess()
vj0, vk0 = get_jk(mf0, cell, dm)
vj1, vk1 = df.get_jk(dm, exxdiv=None)
self.assertTrue(vj1.dtype == numpy.float64)
self.assertTrue(vk1.dtype == numpy.float64)
self.assertTrue(np.allclose(vj0, vj1, atol=1e-9, rtol=1e-9))
self.assertTrue(np.allclose(vk0, vk1, atol=1e-9, rtol=1e-9))
ej1 = numpy.einsum('ij,ji->', vj1, dm)
ek1 = numpy.einsum('ij,ji->', vk1, dm)
self.assertAlmostEqual(ej1, 2.4216815457582102, 9)
self.assertAlmostEqual(ek1, 3.6061858403253977, 9)
def test_pwdf_get_nuc(self):
v0 = fft.DF(cell).get_nuc(kpts[0])
df = pwdf.PWDF(cell)
v1 = df.get_nuc(kpts[0])
self.assertTrue(np.allclose(v0, v1, atol=1e-4, rtol=1e-4))
self.assertAlmostEqual(finger(v1),
(-5.7646030917912663 + 0.19126291999423831j), 8)
def test_get_eri_0123(self):
odf = pwdf.PWDF(cell1)
ref = kdf0.get_eri(kpts)
eri1111 = odf.get_eri(kpts)
self.assertTrue(np.allclose(eri1111, ref, atol=1e-8, rtol=1e-8))
self.assertAlmostEqual(finger(eri1111),
(1.2917759427391706 - 0.013340252488069412j), 9)
ref = fft.DF(cell1).get_mo_eri([numpy.eye(cell1.nao_nr())] * 4, kpts)
self.assertTrue(np.allclose(eri1111, ref, atol=1e-8, rtol=1e-8))
def test_get_jk_kpts(self):
df = fft.DF(cell)
dm = mf0.get_init_guess()
dms = [dm] * len(kpts)
vj0, vk0 = get_jk_kpts(mf0, cell, dms, kpts=kpts)
vj1, vk1 = df.get_jk(dms, kpts=kpts, exxdiv=None)
self.assertTrue(vj1.dtype == numpy.complex128)
self.assertTrue(vk1.dtype == numpy.complex128)
self.assertTrue(np.allclose(vj0, vj1, atol=1e-9, rtol=1e-9))
self.assertTrue(np.allclose(vk0, vk1, atol=1e-9, rtol=1e-9))
ej1 = numpy.einsum('xij,xji->', vj1, dms) / len(kpts)
ek1 = numpy.einsum('xij,xji->', vk1, dms) / len(kpts)
self.assertAlmostEqual(ej1, 2.2785994326264971, 9)
self.assertAlmostEqual(ek1, 7.5122832961825941, 9)
def test_get_pp(self):
v0 = pgto.pseudo.get_pp(cell, kpts[0])
v1 = fft.DF(cell).get_pp(kpts)
self.assertTrue(np.allclose(v0, v1[0], atol=1e-9, rtol=1e-9))
self.assertAlmostEqual(finger(v1[0]),
(-5.6240249083785869 + 0.22094834302524968j), 8)
v0 = pgto.pseudo.get_pp(cell, kpts[1])
self.assertTrue(np.allclose(v0, v1[1], atol=1e-9, rtol=1e-9))
self.assertAlmostEqual(finger(v1[1]),
(-5.5387702576467603 + 1.0439333717227581j), 8)
self.assertAlmostEqual(finger(v1[2]),
(-6.0530899866313366 + 0.2817289667029651j), 8)
self.assertAlmostEqual(finger(v1[3]),
(-5.6011543542444446 + 0.27597306418805201j), 8)
def test_get_nuc(self):
v0 = get_nuc(cell, kpts[0])
v1 = fft.DF(cell).get_nuc(kpts)
self.assertTrue(np.allclose(v0, v1[0], atol=1e-9, rtol=1e-9))
self.assertAlmostEqual(finger(v1[0]),
(-5.7646608099493841 + 0.19126294430138713j), 8)
v0 = get_nuc(cell, kpts[1])
self.assertTrue(np.allclose(v0, v1[1], atol=1e-9, rtol=1e-9))
self.assertAlmostEqual(finger(v1[1]),
(-5.6567258309199193 + 0.86813371243952175j), 8)
self.assertAlmostEqual(finger(v1[2]),
(-6.1528952645454895 + 0.09517054428060109j), 8)
self.assertAlmostEqual(finger(v1[3]),
(-5.7445962879770942 + 0.24611951427601772j), 8)
def test_get_ao_eri(self):
df = fft.DF(cell)
eri0 = get_ao_eri(cell)
eri1 = df.get_ao_eri(compact=True)
self.assertTrue(np.allclose(eri0, eri1, atol=1e-9, rtol=1e-9))
self.assertAlmostEqual(finger(eri1), 0.80425358275734926, 8)
eri0 = get_ao_eri(cell, kpts[0])
eri1 = df.get_ao_eri(kpts[0])
self.assertTrue(np.allclose(eri0, eri1, atol=1e-9, rtol=1e-9))
self.assertAlmostEqual(finger(eri1),
(2.9346374584901898 - 0.20479054936744959j), 8)
eri4 = df.get_ao_eri(kpts)
self.assertAlmostEqual(finger(eri4),
(0.33709288394542991 - 0.94185725001175313j), 8)
def test_get_eri_0011(self):
odf = pwdf.PWDF(cell1)
ref = kdf0.get_eri((kpts[0], kpts[0], kpts[1], kpts[1]))
eri0011 = odf.get_eri((kpts[0], kpts[0], kpts[1], kpts[1]))
self.assertTrue(np.allclose(eri0011, ref, atol=1e-3, rtol=1e-3))
self.assertAlmostEqual(finger(eri0011),
(1.2410162858084512 + 0.00074485383749912936j),
9)
ref = fft.DF(cell1).get_mo_eri([numpy.eye(cell1.nao_nr())] * 4,
(kpts[0], kpts[0], kpts[1], kpts[1]))
eri0011 = odf.get_eri((kpts[0], kpts[0], kpts[1], kpts[1]))
self.assertTrue(np.allclose(eri0011, ref, atol=1e-9, rtol=1e-9))
self.assertAlmostEqual(finger(eri0011),
(1.2410162860852818 + 0.00074485383748954838j),
9)
def test_pwdf_get_ao_eri(self):
df0 = fft.DF(cell)
df = pwdf.PWDF(cell)
eri0 = df0.get_ao_eri(compact=True)
eri1 = df.get_ao_eri(compact=True)
self.assertTrue(np.allclose(eri0, eri1, atol=1e-5, rtol=1e-5))
self.assertAlmostEqual(finger(eri1), 0.80425361966560172, 8)
eri0 = df0.get_ao_eri(kpts[0])
eri1 = df.get_ao_eri(kpts[0])
self.assertTrue(np.allclose(eri0, eri1, atol=1e-5, rtol=1e-5))
self.assertAlmostEqual(finger(eri1),
(2.9346374476387949 - 0.20479054936779137j), 8)
eri0 = df0.get_ao_eri(kpts)
eri1 = df.get_ao_eri(kpts)
self.assertTrue(np.allclose(eri0, eri1, atol=1e-5, rtol=1e-5))
self.assertAlmostEqual(finger(eri1),
(0.33709287302019619 - 0.94185725020966538j), 8)
def test_get_eri_gamma(self):
odf = pwdf.PWDF(cell1)
ref = odf.get_eri(compact=True)
df = fft.DF(cell1)
eri0000 = df.get_eri(compact=True)
self.assertTrue(eri0000.dtype == numpy.double)
self.assertTrue(np.allclose(eri0000, ref, atol=1e-9, rtol=1e-9))
self.assertAlmostEqual(finger(eri0000), 0.23714016293926865, 9)
ref = odf.get_eri((kpts[0], kpts[0], kpts[0], kpts[0]))
eri1111 = df.get_eri((kpts[0], kpts[0], kpts[0], kpts[0]))
self.assertTrue(np.allclose(eri1111, ref, atol=1e-9, rtol=1e-9))
self.assertAlmostEqual(finger(eri1111),
(1.2410388899583582 - 5.2370501878355006e-06j),
9)
eri1111 = df.get_eri(
(kpts[0] + 1e-8, kpts[0] + 1e-8, kpts[0], kpts[0]))
self.assertTrue(np.allclose(eri1111, ref, atol=1e-9, rtol=1e-9))
self.assertAlmostEqual(finger(eri1111),
(1.2410388899583582 - 5.2370501878355006e-06j),
9)
def test_get_eri_0110(self):
odf = pwdf.PWDF(cell1)
ref = kdf0.get_eri((kpts[0], kpts[1], kpts[1], kpts[0]))
eri0110 = odf.get_eri((kpts[0], kpts[1], kpts[1], kpts[0]))
self.assertTrue(np.allclose(eri0110, ref, atol=1e-6, rtol=1e-6))
eri0110 = odf.get_eri(
(kpts[0] + 1e-8, kpts[1] + 1e-8, kpts[1], kpts[0]))
self.assertTrue(np.allclose(eri0110, ref, atol=1e-6, rtol=1e-6))
self.assertAlmostEqual(finger(eri0110),
(1.2928399254827956 - 0.011820590601969154j), 9)
ref = fft.DF(cell1).get_mo_eri([numpy.eye(cell1.nao_nr())] * 4,
(kpts[0], kpts[1], kpts[1], kpts[0]))
eri0110 = odf.get_eri((kpts[0], kpts[1], kpts[1], kpts[0]))
self.assertTrue(np.allclose(eri0110, ref, atol=1e-9, rtol=1e-9))
self.assertAlmostEqual(finger(eri0110),
(1.2928399254827956 - 0.011820590601969154j), 9)
eri0110 = odf.get_eri(
(kpts[0] + 1e-8, kpts[1] + 1e-8, kpts[1], kpts[0]))
self.assertTrue(np.allclose(eri0110, ref, atol=1e-9, rtol=1e-9))
self.assertAlmostEqual(finger(eri0110),
(1.2928399254827956 - 0.011820590601969154j), 9)
def test_get_mo_eri(self):
df = fft.DF(cell)
nao = cell.nao_nr()
numpy.random.seed(5)
mo = (numpy.random.random((nao, nao)) + numpy.random.random(
(nao, nao)) * 1j)
eri_mo0 = get_mo_eri(cell, (mo, ) * 4, kpts)
eri_mo1 = df.get_mo_eri((mo, ) * 4, kpts)
self.assertTrue(np.allclose(eri_mo1, eri_mo0, atol=1e-9, rtol=1e-9))
kpts_t = (kpts[2], kpts[3], kpts[0], kpts[1])
eri_mo2 = get_mo_eri(cell, (mo, ) * 4, kpts_t)
eri_mo2 = eri_mo2.reshape(
(nao, ) * 4).transpose(2, 3, 0, 1).reshape(nao**2, -1)
self.assertTrue(np.allclose(eri_mo2, eri_mo0, atol=1e-9, rtol=1e-9))
eri_mo0 = get_mo_eri(cell, (mo, ) * 4, (kpts[0], ) * 4)
eri_mo1 = df.get_mo_eri((mo, ) * 4, (kpts[0], ) * 4)
self.assertTrue(np.allclose(eri_mo1, eri_mo0, atol=1e-9, rtol=1e-9))
eri_mo0 = get_mo_eri(cell, (mo, ) * 4, (
kpts[0],
kpts[1],
kpts[1],
kpts[0],
))
eri_mo1 = df.get_mo_eri((mo, ) * 4, (
kpts[0],
kpts[1],
kpts[1],
kpts[0],
))
self.assertTrue(np.allclose(eri_mo1, eri_mo0, atol=1e-9, rtol=1e-9))
eri_mo0 = get_mo_eri(cell, (mo, ) * 4, (
kpt0,
kpt0,
kpts[0],
kpts[0],
))
eri_mo1 = df.get_mo_eri((mo, ) * 4, (
kpt0,
kpt0,
kpts[0],
kpts[0],
))
self.assertTrue(np.allclose(eri_mo1, eri_mo0, atol=1e-9, rtol=1e-9))
eri_mo0 = get_mo_eri(cell, (mo, ) * 4, (
kpts[0],
kpts[0],
kpt0,
kpt0,
))
eri_mo1 = df.get_mo_eri((mo, ) * 4, (
kpts[0],
kpts[0],
kpt0,
kpt0,
))
self.assertTrue(np.allclose(eri_mo1, eri_mo0, atol=1e-9, rtol=1e-9))
mo1 = mo[:, :nao // 2 + 1]
eri_mo0 = get_mo_eri(cell, (mo1, mo, mo, mo1), (kpts[0], ) * 4)
eri_mo1 = df.get_mo_eri((mo1, mo, mo, mo1), (kpts[0], ) * 4)
self.assertTrue(np.allclose(eri_mo1, eri_mo0, atol=1e-9, rtol=1e-9))
eri_mo0 = get_mo_eri(cell, (mo1, mo, mo1, mo), (
kpts[0],
kpts[1],
kpts[1],
kpts[0],
))
eri_mo1 = df.get_mo_eri((mo1, mo, mo1, mo), (
kpts[0],
kpts[1],
kpts[1],
kpts[0],
))
self.assertTrue(np.allclose(eri_mo1, eri_mo0, atol=1e-9, rtol=1e-9))