def test_aux_e2(self):
cell = pgto.Cell()
cell.unit = 'B'
cell.a = numpy.eye(3) * 3.
cell.gs = numpy.array([20,20,20])
cell.atom = 'He 0 1 1; He 1 1 0'
cell.basis = { 'He': [[0, (0.8, 1.0)],
[0, (1.2, 1.0)]] }
cell.verbose = 0
cell.build(0, 0)
auxcell = incore.format_aux_basis(cell)
cell.nimgs = auxcell.nimgs = [3,3,3]
a1 = incore.aux_e2(cell, auxcell, 'cint3c1e_sph')
self.assertAlmostEqual(finger(a1), 0.1208944790152819, 9)
a2 = incore.aux_e2(cell, auxcell, 'cint3c1e_sph', aosym='s2ij')
self.assertTrue(numpy.allclose(a1, lib.unpack_tril(a2, axis=0).reshape(a1.shape)))
numpy.random.seed(3)
kpti_kptj = [numpy.random.random(3)]*2
a1 = incore.aux_e2(cell, auxcell, 'cint3c1e_sph', kpti_kptj=kpti_kptj)
self.assertAlmostEqual(finger(a1), -0.073719031689332651-0.054002639392614758j, 9)
a2 = incore.aux_e2(cell, auxcell, 'cint3c1e_sph', aosym='s2ij', kpti_kptj=kpti_kptj)
self.assertTrue(numpy.allclose(a1, lib.unpack_tril(a2, 1, axis=0).reshape(a1.shape)))
numpy.random.seed(1)
kpti_kptj = numpy.random.random((2,3))
a1 = incore.aux_e2(cell, auxcell, 'cint3c1e_sph', kpti_kptj=kpti_kptj)
self.assertAlmostEqual(finger(a1), 0.039329191948685879-0.039836453846241987j, 9)
def test_fill_2c2e(self):
cell = pgto.Cell()
cell.unit = 'B'
cell.a = numpy.eye(3) * 3.
cell.gs = [20]*3
cell.atom = 'He 0 1 1; He 1 1 0'
cell.basis = { 'He': [[0, (0.8, 1.0)],
[0, (1.2, 1.0)]] }
cell.verbose = 0
cell.build(0, 0)
auxcell = incore.format_aux_basis(cell)
cell.rcut = 3.5
a1 = incore.fill_2c2e(cell, cell)
self.assertAlmostEqual(finger(a1), 33.981935245408039, 9)
a2 = incore.fill_2c2e(cell, cell, hermi=1)
self.assertTrue(numpy.allclose(a1, a2))
numpy.random.seed(1)
k = numpy.random.random(3)
a1 = incore.fill_2c2e(cell, cell, kpt=k)
self.assertAlmostEqual(finger(a1), 2.1912890905216189+1.5010437341376976j, 9)
def test_aux_e2(self):
cell = pgto.Cell()
cell.unit = 'B'
cell.a = numpy.eye(3) * 3.
cell.mesh = numpy.array([41] * 3)
cell.atom = 'He 0 1 1; He 1 1 0'
cell.basis = {'He': [[0, (0.8, 1.0)], [0, (1.2, 1.0)]]}
cell.verbose = 0
cell.build(0, 0)
auxcell = incore.format_aux_basis(cell)
a1 = incore.aux_e2(cell, auxcell, 'int3c1e_sph')
self.assertAlmostEqual(lib.fp(a1), 0.1208944790152819, 9)
a2 = incore.aux_e2(cell, auxcell, 'int3c1e_sph', aosym='s2ij')
self.assertTrue(
numpy.allclose(a1,
lib.unpack_tril(a2, axis=0).reshape(a1.shape)))
numpy.random.seed(3)
kpt = numpy.random.random(3)
kptij_lst = numpy.array([[kpt, kpt]])
a1 = incore.aux_e2(cell, auxcell, 'int3c1e_sph', kptij_lst=kptij_lst)
self.assertAlmostEqual(lib.fp(a1),
-0.073719031689332651 - 0.054002639392614758j,
9)
a2 = incore.aux_e2(cell,
auxcell,
'int3c1e_sph',
aosym='s2',
kptij_lst=kptij_lst)
self.assertTrue(
numpy.allclose(a1,
lib.unpack_tril(a2, 1, axis=0).reshape(a1.shape)))
numpy.random.seed(1)
kptij_lst = numpy.random.random((1, 2, 3))
a1 = incore.aux_e2(cell, auxcell, 'int3c1e_sph', kptij_lst=kptij_lst)
self.assertAlmostEqual(lib.fp(a1),
0.039329191948685879 - 0.039836453846241987j, 9)
