def new_df(self, auxbasis=None, with_df=None, *args, **kwargs):
mf = density_fit(self, auxbasis, with_df, *args, **kwargs)
mf.with_df._j_only = True
mf.grids = gen_grid.BeckeGrids(self.cell)
mf.grids.level = getattr(__config__, 'pbc_dft_rks_RKS_grids_level',
mf.grids.level)
return mf
def get_ovlp(cell, grids=None):
if grids is None:
grids = gen_grid.BeckeGrids(cell)
grids.level = 3
grids.build()
aoR = numint.eval_ao(cell, grids.coords)
s = numpy.dot(aoR.T.conj(), grids.weights.reshape(-1, 1) * aoR).real
return s
def test_becke_grids_1d(self):
L = 4.
n = 61
cell = pgto.Cell()
cell.a = numpy.eye(3) * L
cell.mesh = numpy.array([n, n, n])
cell.atom = 'He 1 0 1'
cell.basis = {'He': [[0, (1.0, 1.0)]]}
cell.rcut = 6.78614042442
cell.dimension = 1
cell.build()
grids = gen_grid.BeckeGrids(cell)
grids.level = 3
grids.build()
s1 = get_ovlp(cell, grids)
s2 = cell.pbc_intor('int1e_ovlp_sph')
self.assertAlmostEqual(numpy.linalg.norm(s1 - s2), 0, 5)
self.assertEqual(grids.weights.size, 8040)
def test_becke_grids(self):
L = 4.
n = 30
cell = pgto.Cell()
cell.a = numpy.eye(3) * L
cell.a[1, 0] = cell.a[2, 1] = L / 2
cell.gs = numpy.array([n, n, n])
cell.atom = [['He', (L / 2 + 0., L / 2 + 0., L / 2 + 1.)],
['He', (L / 2 + 1., L / 2 + 0., L / 2 + 1.)]]
cell.basis = {'He': [[0, (1.0, 1.0)]]}
cell.build()
grids = gen_grid.BeckeGrids(cell)
grids.level = 3
grids.build()
s1 = get_ovlp(cell, grids)
s2 = cell.pbc_intor('cint1e_ovlp_sph')
self.assertAlmostEqual(numpy.linalg.norm(s1 - s2), 0, 5)
self.assertEqual(grids.weights.size, 14829)
def new_df(self, auxbasis=None, gs=None):
mf = density_fit(self, auxbasis, gs)
mf.with_df._j_only = True
mf.grids = gen_grid.BeckeGrids(self.cell)
return mf
