def get_hcore(self, mol=None):
'''1-component X2c Foldy-Wouthuysen (FW Hamiltonian (spin-free part only)
'''
if mol is None: mol = self.mol
if mol.has_ecp():
raise NotImplementedError
xmol, contr_coeff = self.get_xmol(mol)
c = lib.param.LIGHT_SPEED
assert ('1E' in self.approx.upper())
t = xmol.intor_symmetric('int1e_kin')
v = xmol.intor_symmetric('int1e_nuc')
s = xmol.intor_symmetric('int1e_ovlp')
w = xmol.intor_symmetric('int1e_pnucp')
if 'get_xmat' in self.__dict__:
# If the get_xmat method is overwritten by user, build the X
# matrix with the external get_xmat method
x = self.get_xmat(xmol)
h1 = x2c._get_hcore_fw(t, v, w, s, x, c)
elif 'ATOM' in self.approx.upper():
atom_slices = xmol.offset_nr_by_atom()
nao = xmol.nao_nr()
x = numpy.zeros((nao, nao))
for ia in range(xmol.natm):
ish0, ish1, p0, p1 = atom_slices[ia]
shls_slice = (ish0, ish1, ish0, ish1)
t1 = xmol.intor('int1e_kin', shls_slice=shls_slice)
s1 = xmol.intor('int1e_ovlp', shls_slice=shls_slice)
with xmol.with_rinv_at_nucleus(ia):
z = -xmol.atom_charge(ia)
v1 = z * xmol.intor('int1e_rinv', shls_slice=shls_slice)
w1 = z * xmol.intor('int1e_prinvp', shls_slice=shls_slice)
x[p0:p1, p0:p1] = x2c._x2c1e_xmatrix(t1, v1, w1, s1, c)
h1 = x2c._get_hcore_fw(t, v, w, s, x, c)
else:
h1 = x2c._x2c1e_get_hcore(t, v, w, s, c)
if self.basis is not None:
s22 = xmol.intor_symmetric('int1e_ovlp')
s21 = gto.intor_cross('int1e_ovlp', xmol, mol)
c = lib.cho_solve(s22, s21)
h1 = reduce(numpy.dot, (c.T, h1, c))
if self.xuncontract and contr_coeff is not None:
h1 = reduce(numpy.dot, (contr_coeff.T, h1, contr_coeff))
return h1
def get_hcore(self, cell=None, kpts=None):
if cell is None: cell = self.cell
if kpts is None:
kpts_lst = numpy.zeros((1, 3))
else:
kpts_lst = numpy.reshape(kpts, (-1, 3))
xcell, contr_coeff = self.get_xmol(cell)
with_df = aft.AFTDF(xcell)
c = lib.param.LIGHT_SPEED
assert ('1E' in self.approx.upper())
if 'ATOM' in self.approx.upper():
atom_slices = xcell.offset_nr_by_atom()
nao = xcell.nao_nr()
x = numpy.zeros((nao, nao))
vloc = numpy.zeros((nao, nao))
wloc = numpy.zeros((nao, nao))
for ia in range(xcell.natm):
ish0, ish1, p0, p1 = atom_slices[ia]
shls_slice = (ish0, ish1, ish0, ish1)
t1 = xcell.intor('int1e_kin', shls_slice=shls_slice)
s1 = xcell.intor('int1e_ovlp', shls_slice=shls_slice)
with xcell.with_rinv_at_nucleus(ia):
z = -xcell.atom_charge(ia)
v1 = z * xcell.intor('int1e_rinv', shls_slice=shls_slice)
w1 = z * xcell.intor('int1e_prinvp', shls_slice=shls_slice)
vloc[p0:p1, p0:p1] = v1
wloc[p0:p1, p0:p1] = w1
x[p0:p1, p0:p1] = x2c._x2c1e_xmatrix(t1, v1, w1, s1, c)
else:
raise NotImplementedError
t = xcell.pbc_intor('int1e_kin', 1, lib.HERMITIAN, kpts_lst)
s = xcell.pbc_intor('int1e_ovlp', 1, lib.HERMITIAN, kpts_lst)
v = with_df.get_nuc(kpts_lst)
#w = get_pnucp(with_df, kpts_lst)
if self.basis is not None:
s22 = s
s21 = pbcgto.intor_cross('int1e_ovlp', xcell, cell, kpts=kpts_lst)
h1_kpts = []
for k in range(len(kpts_lst)):
# The treatment of pnucp local part has huge effects to hcore
#h1 = x2c._get_hcore_fw(t[k], vloc, wloc, s[k], x, c) - vloc + v[k]
#h1 = x2c._get_hcore_fw(t[k], v[k], w[k], s[k], x, c)
h1 = x2c._get_hcore_fw(t[k], v[k], wloc, s[k], x, c)
if self.basis is not None:
c = lib.cho_solve(s22[k], s21[k])
h1 = reduce(numpy.dot, (c.T, h1, c))
if self.xuncontract and contr_coeff is not None:
h1 = reduce(numpy.dot, (contr_coeff.T, h1, contr_coeff))
h1_kpts.append(h1)
if kpts is None or numpy.shape(kpts) == (3, ):
h1_kpts = h1_kpts[0]
return lib.asarray(h1_kpts)
def get_hcore(self, cell=None, kpts=None):
if cell is None: cell = self.cell
if kpts is None:
kpts_lst = numpy.zeros((1,3))
else:
kpts_lst = numpy.reshape(kpts, (-1,3))
xcell, contr_coeff = self.get_xmol(cell)
with_df = aft.AFTDF(xcell)
c = lib.param.LIGHT_SPEED
assert('1E' in self.approx.upper())
if 'ATOM' in self.approx.upper():
atom_slices = xcell.offset_nr_by_atom()
nao = xcell.nao_nr()
x = numpy.zeros((nao,nao))
vloc = numpy.zeros((nao,nao))
wloc = numpy.zeros((nao,nao))
for ia in range(xcell.natm):
ish0, ish1, p0, p1 = atom_slices[ia]
shls_slice = (ish0, ish1, ish0, ish1)
t1 = xcell.intor('int1e_kin', shls_slice=shls_slice)
s1 = xcell.intor('int1e_ovlp', shls_slice=shls_slice)
with xcell.with_rinv_as_nucleus(ia):
z = -xcell.atom_charge(ia)
v1 = z * xcell.intor('int1e_rinv', shls_slice=shls_slice)
w1 = z * xcell.intor('int1e_prinvp', shls_slice=shls_slice)
vloc[p0:p1,p0:p1] = v1
wloc[p0:p1,p0:p1] = w1
x[p0:p1,p0:p1] = x2c._x2c1e_xmatrix(t1, v1, w1, s1, c)
else:
raise NotImplementedError
t = xcell.pbc_intor('int1e_kin', 1, lib.HERMITIAN, kpts_lst)
s = xcell.pbc_intor('int1e_ovlp', 1, lib.HERMITIAN, kpts_lst)
v = with_df.get_nuc(kpts_lst)
#w = get_pnucp(with_df, kpts_lst)
if self.basis is not None:
s22 = s
s21 = pbcgto.intor_cross('int1e_ovlp', xcell, cell, kpts=kpts_lst)
h1_kpts = []
for k in range(len(kpts_lst)):
# The treatment of pnucp local part has huge effects to hcore
#h1 = x2c._get_hcore_fw(t[k], vloc, wloc, s[k], x, c) - vloc + v[k]
#h1 = x2c._get_hcore_fw(t[k], v[k], w[k], s[k], x, c)
h1 = x2c._get_hcore_fw(t[k], v[k], wloc, s[k], x, c)
if self.basis is not None:
c = lib.cho_solve(s22[k], s21[k])
h1 = reduce(numpy.dot, (c.T, h1, c))
if self.xuncontract and contr_coeff is not None:
h1 = reduce(numpy.dot, (contr_coeff.T, h1, contr_coeff))
h1_kpts.append(h1)
if kpts is None or numpy.shape(kpts) == (3,):
h1_kpts = h1_kpts[0]
return lib.asarray(h1_kpts)
