def test_olvp(self):
cell = make_cell1(4, 20)
s0 = get_ovlp(cell)
s1 = scfint.get_ovlp(cell)
self.assertAlmostEqual(numpy.linalg.norm(s0-s1), 0, 8)
self.assertAlmostEqual(finger(s1), 1.3229918679678208, 10)
s0 = get_ovlp(cell, kpt=k)
s1 = scfint.get_ovlp(cell, kpt=k)
self.assertAlmostEqual(numpy.linalg.norm(s0-s1), 0, 8)
def get_ovlp(self, cell=None, kpt=None):
if cell is None: cell = self.cell
if kpt is None: kpt = self.kpt
if self.analytic_int:
logger.info(self, "Using analytic integrals")
return scfint.get_ovlp(cell, kpt)
else:
return get_ovlp(cell, kpt)
def test_becke_grids(self):
L = 4.
n = 30
cell = pgto.Cell()
cell.h = numpy.eye(3)*L
cell.h[0,1] = cell.h[1,2] = 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()
kpt = None
s1 = get_ovlp(cell, kpt)
s2 = scfint.get_ovlp(cell, kpt)
self.assertAlmostEqual(numpy.linalg.norm(s1-s2), 0, 5)
def get_ovlp(mf, cell, kpts):
'''Get the overlap AO matrices at sampled k-points.
Args:
kpts : (nkpts, 3) ndarray
Returns:
ovlp_kpts : (nkpts, nao, nao) ndarray
'''
nkpts = len(kpts)
nao = cell.nao_nr()
ovlp_kpts = np.zeros((nkpts,nao,nao), np.complex128)
for k in range(nkpts):
kpt = kpts[k,:]
if mf.analytic_int:
ovlp_kpts[k,:,:] = scfint.get_ovlp(cell, kpt)
else:
ovlp_kpts[k,:,:] = pbchf.get_ovlp(cell, kpt)
return ovlp_kpts
def test_becke_grids(self):
L = 4.
n = 30
cell = pgto.Cell()
cell.h = numpy.eye(3)*L
cell.h[0,1] = cell.h[1,2] = 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 = scfint.get_ovlp(cell)
self.assertAlmostEqual(numpy.linalg.norm(s1-s2), 0, 5)
self.assertEqual(grids.weights.size, 14829)
def test_olvp(self):
cell = make_cell1(4, 20)
cell.nimgs = [2,2,2]
s1 = scfint.get_ovlp(cell)
self.assertAlmostEqual(finger(s1), 1.3229918679678208, 10)