def test_get_lattice_Ls(self):
numpy.random.seed(2)
cl1 = pbcgto.M(a = numpy.random.random((3,3))*3,
mesh = [3]*3,
atom ='''He .1 .0 .0''',
basis = 'ccpvdz')
Ls = tools.get_lattice_Ls(cl1)
self.assertEqual(Ls.shape, (2099,3))
Ls = tools.get_lattice_Ls(cl1, rcut=0)
self.assertEqual(Ls.shape, (1,3))
def test_get_lattice_Ls1(self):
cell = pbcgto.Cell()
cell.verbose = 0
cell.a = '''
-10.11124892 0. 10.11124892
0. 10.11124892 10.11124892
-10.11124892 10.11124892 0. '''
cell.atom = '''
C 0. 0. 0.
C 13.48166522 6.74083261 6.74083261
C 15.16687337 8.42604076 8.42604076
C 13.48166522 10.11124892 10.11124892
C 15.16687337 11.79645707 11.79645707
C 10.11124892 13.48166522 10.11124892
C 11.79645707 15.16687337 11.79645707
C 13.48166522 13.48166522 13.48166522
C 15.16687337 15.16687337 15.16687337
'''
cell.unit= 'B'
cell.basis = 'gth-dzvp'
cell.pseudo = 'gth-pade'
cell.precision = 1e-10
cell.build()
Ls = cell.get_lattice_Ls()
self.assertTrue(Ls.shape[0] > 140)
S = cell.pbc_intor('int1e_ovlp')
w, v = numpy.linalg.eigh(S)
self.assertTrue(w.min() > 0)
self.assertAlmostEqual(abs(S - S.T.conj()).max(), 0, 13)
self.assertAlmostEqual(w.min(), 0.0007176363230, 8)
Ls = tools.get_lattice_Ls(cl1, rcut=0)
self.assertEqual(Ls.shape, (1,3))
def eval_ao(cell, coords, kpt=None, deriv=0, relativity=0, bastart=0,
bascount=None, non0tab=None, verbose=None):
'''Collocate AO crystal orbitals (opt. gradients) on the real-space grid.
Args:
cell : instance of :class:`Cell`
coords : (nx*ny*nz, 3) ndarray
The real-space grid point coordinates.
Kwargs:
kpt : (3,) ndarray
The k-point corresponding to the crystal AO.
deriv : int
AO derivative order. It affects the shape of the return array.
If deriv=0, the returned AO values are stored in a (N,nao) array.
Otherwise the AO values are stored in an array of shape (M,N,nao).
Here N is the number of grids, nao is the number of AO functions,
M is the size associated to the derivative deriv.
Returns:
aoR : ([4,] nx*ny*nz, nao=cell.nao_nr()) ndarray
The value of the AO crystal orbitals on the real-space grid by default.
If deriv=1, also contains the value of the orbitals gradient in the
x, y, and z directions. It can be either complex or float array,
depending on the kpt argument. If kpt is not given (gamma point),
aoR is a float array.
See Also:
pyscf.dft.numint.eval_ao
'''
aoR = 0
for L in tools.get_lattice_Ls(cell, cell.nimgs):
if kpt is None:
aoR += pyscf.dft.numint.eval_ao(cell, coords-L, deriv, relativity,
bastart, bascount,
non0tab, verbose)
else:
factor = numpy.exp(1j*numpy.dot(kpt,L))
aoR += pyscf.dft.numint.eval_ao(cell, coords-L, deriv, relativity,
bastart, bascount,
non0tab, verbose) * factor
if cell.ke_cutoff is not None:
ke = 0.5*numpy.einsum('gi,gi->g', cell.Gv, cell.Gv)
ke_mask = ke < cell.ke_cutoff
aoG = numpy.zeros_like(aoR)
for i in range(cell.nao_nr()):
if deriv == 1:
for c in range(4):
aoG[c][ke_mask, i] = tools.fft(aoR[c][:,i], cell.gs)[ke_mask]
aoR[c][:,i] = tools.ifft(aoG[c][:,i], cell.gs)
else:
aoG[ke_mask, i] = tools.fft(aoR[:,i], cell.gs)[ke_mask]
aoR[:,i] = tools.ifft(aoG[:,i], cell.gs)
return numpy.asarray(aoR)
def test_get_lattice_Ls(self):
numpy.random.seed(2)
cl1 = pbcgto.M(a=numpy.random.random((3, 3)) * 3,
gs=[1] * 3,
atom='''He .1 .0 .0''',
basis='ccpvdz')
Ls = tools.get_lattice_Ls(cl1)
self.assertEqual(Ls.shape, (1725, 3))
def test_get_lattice_Ls(self):
numpy.random.seed(2)
cl1 = pbcgto.M(a = numpy.random.random((3,3))*3,
mesh = [3]*3,
atom ='''He .1 .0 .0''',
basis = 'ccpvdz')
Ls = tools.get_lattice_Ls(cl1)
self.assertEqual(Ls.shape, (1725,3))
def cell_plus_imgs(cell, nimgs):
"""Create a supercell via nimgs[i] in each +/- direction, as in get_lattice_Ls().
Args:
cell : instance of :class:`Cell`
nimgs : (3,) array
Returns:
supcell : instance of :class:`Cell`
"""
Ls = tools.get_lattice_Ls(cell, nimgs)
supcell = cell.copy()
supcell.atom = []
for L in Ls:
atom1 = []
for ia in range(cell.natm):
atom1.append([cell._atom[ia][0], cell._atom[ia][1] + L])
supcell.atom.extend(atom1)
supcell.unit = "B"
supcell.h = np.dot(cell._h, np.diag(nimgs))
supcell.build(False, False, verbose=0)
return supcell
def get_int1e_cross(intor, cell1, cell2, kpt=None, comp=1):
r'''1-electron integrals from two molecules like
.. math::
\langle \mu | intor | \nu \rangle, \mu \in cell1, \nu \in cell2
'''
nimgs = np.max((cell1.nimgs, cell2.nimgs), axis=0)
Ls = tools.get_lattice_Ls(cell1, nimgs)
# Change the basis position only, keep all other envrionments
cellL = cell2.copy()
ptr_coord = cellL._atm[:,pyscf.gto.PTR_COORD]
_envL = cellL._env
int1e = 0
for L in Ls:
_envL[ptr_coord+0] = cell2._env[ptr_coord+0] + L[0]
_envL[ptr_coord+1] = cell2._env[ptr_coord+1] + L[1]
_envL[ptr_coord+2] = cell2._env[ptr_coord+2] + L[2]
if kpt is None:
int1e += pyscf.gto.intor_cross(intor, cell1, cellL, comp)
else:
factor = np.exp(1j*np.dot(kpt, L))
int1e += pyscf.gto.intor_cross(intor, cell1, cellL, comp) * factor
return int1e
