def test_eval_ao(self):
cell = pbcgto.Cell()
cell.verbose = 5
cell.output = '/dev/null'
cell.a = np.eye(3) * 2.5
cell.gs = [10] * 3
cell.atom = [
['C', (1., .8, 1.9)],
['C', (.1, .2, .3)],
]
cell.basis = 'ccpvdz'
cell.build(False, False)
grids = gen_grid.UniformGrids(cell)
grids.build()
ni = numint._NumInt()
ao0 = eval_ao(cell, grids.coords)
ao1 = ni.eval_ao(cell, grids.coords)
self.assertTrue(numpy.allclose(ao0, ao1, atol=1e-9, rtol=1e-9))
self.assertAlmostEqual(finger(ao1), -0.54069672246407219, 8)
ao0 = eval_ao(cell, grids.coords, deriv=1)
ao1 = ni.eval_ao(cell, grids.coords, deriv=1)
self.assertTrue(numpy.allclose(ao0, ao1, atol=1e-9, rtol=1e-9))
self.assertAlmostEqual(finger(ao1), 8.8004405892746433, 8)
def __init__(self, cell, kpt=None):
pyscf.pbc.scf.hf.RHF.__init__(self, cell, kpt)
self.xc = 'LDA,VWN'
self._ecoul = 0
self._exc = 0
#FIXME (Q): lazy create self._numint, since self.kpt might be changed
# self.kpt is set in RHF.__init__()
self._numint = numint._NumInt(self.kpt)
self._keys = self._keys.union(['xc', 'grids'])
def __init__(self, cell, kpt=numpy.zeros(3)):
pbcuhf.UHF.__init__(self, cell, kpt)
self.xc = 'LDA,VWN'
self.grids = gen_grid.UniformGrids(cell)
self.small_rho_cutoff = 1e-7 # Use rho to filter grids
##################################################
# don't modify the following attributes, they are not input options
self._numint = numint._NumInt()
self._keys = self._keys.union(['xc', 'grids', 'small_rho_cutoff'])
def __init__(self, cell, kpt=numpy.zeros(3)):
pbcuhf.UHF.__init__(self, cell, kpt)
self.xc = 'LDA,VWN'
self.grids = gen_grid.UniformGrids(cell)
self.small_rho_cutoff = 1e-7 # Use rho to filter grids
##################################################
# don't modify the following attributes, they are not input options
self._ecoul = 0
self._exc = 0
self._numint = numint._NumInt()
self._keys = self._keys.union(['xc', 'grids', 'small_rho_cutoff'])
def test_nr_rks(self):
cell = pbcgto.Cell()
cell.verbose = 5
cell.output = '/dev/null'
cell.a = np.eye(3) * 2.5
cell.gs = [10] * 3
cell.atom = [
['He', (1., .8, 1.9)],
['He', (.1, .2, .3)],
]
cell.basis = 'ccpvdz'
cell.build(False, False)
grids = gen_grid.UniformGrids(cell)
grids.build()
nao = cell.nao_nr()
np.random.seed(1)
kpts = np.random.random((2, 3))
dms = np.random.random((2, nao, nao))
dms = (dms + dms.transpose(0, 2, 1)) * .5
ni = numint._NumInt()
ne, exc, vmat = ni.nr_rks(cell, grids, 'blyp', dms[0], 0, kpts[0])
self.assertAlmostEqual(ne, 5.0499199224525153, 8)
self.assertAlmostEqual(exc, -3.8870579114663886, 8)
self.assertAlmostEqual(finger(vmat),
0.42538491159934377 + 0.14139753327162483j, 8)
ni = numint._KNumInt()
ne, exc, vmat = ni.nr_rks(cell, grids, 'blyp', dms, 0, kpts)
self.assertAlmostEqual(ne, 6.0923292346269742, 8)
self.assertAlmostEqual(exc, -3.9899423803106466, 8)
self.assertAlmostEqual(finger(vmat[0]),
-2348.9577179701278 - 60.733087913116719j, 7)
self.assertAlmostEqual(finger(vmat[1]),
-2353.0350086740673 - 117.74811536967495j, 7)
ne, exc, vmat = ni.nr_rks(cell, grids, 'blyp', [dms, dms], 0, kpts)
self.assertAlmostEqual(ne[1], 6.0923292346269742, 8)
self.assertAlmostEqual(exc[1], -3.9899423803106466, 8)
self.assertAlmostEqual(finger(vmat[1][0]),
-2348.9577179701278 - 60.733087913116719j, 7)
self.assertAlmostEqual(finger(vmat[1][1]),
-2353.0350086740673 - 117.74811536967495j, 7)
def test_eval_ao_kpt(self):
cell = pbcgto.Cell()
cell.verbose = 5
cell.output = '/dev/null'
cell.h = np.eye(3) * 2.5
cell.gs = [10]*3
cell.atom = [['He', (1., .8, 1.9)],
['He', (.1, .2, .3)],]
cell.basis = 'ccpvdz'
cell.build(False, False)
grids = gen_grid.UniformGrids(cell)
grids.build()
np.random.seed(1)
kpt = np.random.random(3)
ni = numint._NumInt()
ao0 = eval_ao(cell, grids.coords, kpt)
ao1 = ni.eval_ao(cell, grids.coords, kpt)
self.assertTrue(numpy.allclose(ao0, ao1, atol=1e-9, rtol=1e-9))
self.assertAlmostEqual(finger(ao1), (-2.4066959390326477-0.98044994099240701j), 8)
def test_eval_ao_kpt(self):
cell = pbcgto.Cell()
cell.verbose = 5
cell.output = '/dev/null'
cell.a = np.eye(3) * 2.5
cell.gs = [10]*3
cell.atom = [['He', (1., .8, 1.9)],
['He', (.1, .2, .3)],]
cell.basis = 'ccpvdz'
cell.build(False, False)
grids = gen_grid.UniformGrids(cell)
grids.build()
np.random.seed(1)
kpt = np.random.random(3)
ni = numint._NumInt()
ao0 = eval_ao(cell, grids.coords, kpt)
ao1 = ni.eval_ao(cell, grids.coords, kpt)
self.assertTrue(numpy.allclose(ao0, ao1, atol=1e-9, rtol=1e-9))
self.assertAlmostEqual(finger(ao1), (-2.4066959390326477-0.98044994099240701j), 8)
def test_eval_ao(self):
cell = pbcgto.Cell()
cell.verbose = 5
cell.output = '/dev/null'
cell.h = np.eye(3) * 2.5
cell.gs = [10]*3
cell.atom = [['C', (1., .8, 1.9)],
['C', (.1, .2, .3)],]
cell.basis = 'ccpvdz'
cell.build(False, False)
grids = gen_grid.UniformGrids(cell)
grids.build()
ni = numint._NumInt()
ao0 = eval_ao(cell, grids.coords)
ao1 = ni.eval_ao(cell, grids.coords)
self.assertTrue(numpy.allclose(ao0, ao1, atol=1e-9, rtol=1e-9))
self.assertAlmostEqual(finger(ao1), -0.54069672246407219, 8)
ao0 = eval_ao(cell, grids.coords, deriv=1)
ao1 = ni.eval_ao(cell, grids.coords, deriv=1)
self.assertTrue(numpy.allclose(ao0, ao1, atol=1e-9, rtol=1e-9))
self.assertAlmostEqual(finger(ao1), 8.8004405892746433, 8)
def test_nr_rks(self):
cell = pbcgto.Cell()
cell.verbose = 5
cell.output = '/dev/null'
cell.h = np.eye(3) * 2.5
cell.gs = [10]*3
cell.atom = [['He', (1., .8, 1.9)],
['He', (.1, .2, .3)],]
cell.basis = 'ccpvdz'
cell.build(False, False)
grids = gen_grid.UniformGrids(cell)
grids.build()
nao = cell.nao_nr()
np.random.seed(1)
kpts = np.random.random((2,3))
dms = np.random.random((2,nao,nao))
dms = (dms + dms.transpose(0,2,1)) * .5
ni = numint._NumInt()
ne, exc, vmat = ni.nr_rks(cell, grids, 'blyp', dms[0], 0, kpts[0])
self.assertAlmostEqual(ne, 5.0499199224525153, 8)
self.assertAlmostEqual(exc, -3.8870579114663886, 8)
self.assertAlmostEqual(finger(vmat), 0.42538491159934377+0.14139753327162483j, 8)
ni = numint._KNumInt()
ne, exc, vmat = ni.nr_rks(cell, grids, 'blyp', dms, 0, kpts)
self.assertAlmostEqual(ne, 6.0923292346269742, 8)
self.assertAlmostEqual(exc, -3.9899423803106466, 8)
self.assertAlmostEqual(finger(vmat[0]), -2348.9577179701278-60.733087913116719j, 8)
self.assertAlmostEqual(finger(vmat[1]), -2353.0350086740673-117.74811536967495j, 8)
ne, exc, vmat = ni.nr_rks(cell, grids, 'blyp', [dms,dms], 0, kpts)
self.assertAlmostEqual(ne[1], 6.0923292346269742, 8)
self.assertAlmostEqual(exc[1], -3.9899423803106466, 8)
self.assertAlmostEqual(finger(vmat[1][0]), -2348.9577179701278-60.733087913116719j, 8)
self.assertAlmostEqual(finger(vmat[1][1]), -2353.0350086740673-117.74811536967495j, 8)