def test_init_guess_atom(self):
dm = scf.hf.init_guess_by_atom(mol)
s = scf.hf.get_ovlp(mol)
occ, mo = scipy.linalg.eigh(dm, s, type=2)
ftmp = tempfile.NamedTemporaryFile(dir=lib.param.TMPDIR)
scf.chkfile.dump_scf(mol, ftmp.name, 0, occ, mo, occ)
self.assertAlmostEqual(numpy.linalg.norm(dm), 3.041411845876416, 8)
mf = scf.hf.RHF(mol)
dm0 = scf.rhf.init_guess_by_chkfile(mol, ftmp.name, project=False)
dm1 = mf.init_guess_by_atom(mol)
self.assertTrue(numpy.allclose(dm0, dm1))
mf = scf.DHF(mol)
dm0 = scf.dhf.init_guess_by_chkfile(mol, ftmp.name, project=False)
dm1 = mf.init_guess_by_atom(mol)
self.assertTrue(numpy.allclose(dm0, dm1))
pmol = gto.M(atom=mol.atom, basis='ccpvdz')
pmol.cart = True
dm = scf.hf.init_guess_by_atom(pmol)
self.assertAlmostEqual(numpy.linalg.norm(dm), 2.9173248538892547, 8)
pmol = gto.M(atom='ghost-O 0 0 0; H 0 0 0.5; H 0 0.5 0',
basis='ccpvdz')
dm = scf.hf.init_guess_by_atom(pmol)
self.assertAlmostEqual(numpy.linalg.norm(dm), 0.8436562326772896, 8)
def test_init_guess_1e(self):
dm = scf.hf.init_guess_by_1e(mol)
s = scf.hf.get_ovlp(mol)
occ, mo = scipy.linalg.eigh(dm, s, type=2)
ftmp = tempfile.NamedTemporaryFile(dir=lib.param.TMPDIR)
scf.chkfile.dump_scf(
mol, ftmp.name, 0, occ, mo, occ,
overwrite_mol=False) # dump_scf twice to test overwrite_mol
scf.chkfile.dump_scf(mol, ftmp.name, 0, occ, mo, occ)
self.assertAlmostEqual(numpy.linalg.norm(dm), 5.3700828975288122, 9)
mf = scf.hf.RHF(mol)
dm0 = scf.rhf.init_guess_by_chkfile(mol, ftmp.name, project=False)
dm1 = mf.init_guess_by_1e(mol)
self.assertTrue(numpy.allclose(dm0, dm1))
mf = scf.rohf.ROHF(mol)
dm1 = mf.init_guess_by_1e(mol)
self.assertAlmostEqual(numpy.linalg.norm(dm1),
5.3700828975288122 / numpy.sqrt(2), 9)
mf = scf.rohf.ROHF(molsym)
dm1 = mf.init_guess_by_1e(mol)
self.assertAlmostEqual(numpy.linalg.norm(dm1),
5.3700828975288122 / numpy.sqrt(2), 9)
mf = scf.DHF(mol)
dm1 = mf.init_guess_by_1e(mol)
self.assertAlmostEqual(numpy.linalg.norm(dm1), 7.5925205205065422, 9)
def test_rdirect_bindm(self):
n2c = nao * 2
eri0 = numpy.zeros((n2c, n2c, n2c, n2c), dtype=numpy.complex)
mfr = scf.DHF(mol)
mfr.scf()
dm = mfr.make_rdm1()[:n2c, :n2c].copy()
c_atm = numpy.array(mol._atm, dtype=numpy.int32)
c_bas = numpy.array(mol._bas, dtype=numpy.int32)
c_env = numpy.array(mol._env)
i0 = 0
for i in range(mol.nbas):
j0 = 0
for j in range(mol.nbas):
k0 = 0
for k in range(mol.nbas):
l0 = 0
for l in range(mol.nbas):
buf = gto.getints_by_shell('int2e_spsp1_spinor',
(i, j, k, l), c_atm, c_bas,
c_env, 1)
di, dj, dk, dl = buf.shape
eri0[i0:i0 + di, j0:j0 + dj, k0:k0 + dk,
l0:l0 + dl] = buf
l0 += dl
k0 += dk
j0 += dj
i0 += di
vk0 = numpy.einsum('ijkl,jk->il', eri0, dm)
vk1 = _vhf.rdirect_bindm('int2e_spsp1_spinor', 's4', ('jk->s1il', ),
(dm, ), 1, mol._atm, mol._bas, mol._env)
self.assertTrue(numpy.allclose(vk0, vk1))
def test_init_guess_atom(self):
dm = scf.hf.init_guess_by_atom(mol)
s = scf.hf.get_ovlp(mol)
occ, mo = scipy.linalg.eigh(dm, s, type=2)
ftmp = tempfile.NamedTemporaryFile(dir=lib.param.TMPDIR)
scf.chkfile.dump_scf(mol, ftmp.name, 0, occ, mo, occ)
self.assertAlmostEqual(numpy.linalg.norm(dm), 3.064429619915702, 8)
mf = scf.hf.RHF(mol)
dm0 = scf.rhf.init_guess_by_chkfile(mol, ftmp.name, project=False)
dm1 = mf.init_guess_by_atom(mol)
self.assertTrue(numpy.allclose(dm0, dm1))
mf = scf.DHF(mol)
dm0 = scf.dhf.init_guess_by_chkfile(mol, ftmp.name, project=False)
dm1 = mf.init_guess_by_atom(mol)
self.assertTrue(numpy.allclose(dm0, dm1))
pmol = gto.M(atom=mol.atom, basis='ccpvdz')
pmol.cart = True
dm = scf.hf.init_guess_by_atom(pmol)
self.assertAlmostEqual(numpy.linalg.norm(dm), 2.923422868807739, 8)
pmol = gto.M(atom='ghost-O 0 0 0; H 0 0 0.5; H 0 0.5 0',
basis='ccpvdz')
dm = scf.hf.init_guess_by_atom(pmol)
self.assertAlmostEqual(numpy.linalg.norm(dm), 0.86450726178750226, 8)
def test_dhf_nr_limit(self):
mol = gto.M(atom='''
H .8 0. 0.
H 0. .5 0.''',
basis='ccpvdz')
with lib.temporary_env(lib.param, LIGHT_SPEED=5000):
r = scf.DHF(mol).run().EFG()
nr = scf.RHF(mol).run().EFG()
self.assertAlmostEqual(abs(r - nr).max(), 0, 7)
def test_init_guess_atom(self):
dm = scf.hf.init_guess_by_atom(mol)
s = scf.hf.get_ovlp(mol)
occ, mo = scipy.linalg.eigh(dm, s, type=2)
ftmp = tempfile.NamedTemporaryFile(dir=lib.param.TMPDIR)
scf.chkfile.dump_scf(mol, ftmp.name, 0, occ, mo, occ)
self.assertAlmostEqual(numpy.linalg.norm(dm), 3.064429619915702, 8)
mf = scf.hf.RHF(mol)
dm0 = scf.rhf.init_guess_by_chkfile(mol, ftmp.name, project=False)
dm1 = mf.init_guess_by_atom(mol)
self.assertTrue(numpy.allclose(dm0, dm1))
mf = scf.DHF(mol)
dm0 = scf.dhf.init_guess_by_chkfile(mol, ftmp.name, project=False)
dm1 = mf.init_guess_by_atom(mol)
self.assertTrue(numpy.allclose(dm0, dm1))
def test_init_guess_minao(self):
dm = scf.hf.init_guess_by_minao(mol)
s = scf.hf.get_ovlp(mol)
occ, mo = scipy.linalg.eigh(dm, s, type=2)
ftmp = tempfile.NamedTemporaryFile()
scf.chkfile.dump_scf(mol, ftmp.name, 0, occ, mo, occ)
self.assertAlmostEqual(numpy.linalg.norm(dm), 3.0334714065913508, 9)
mf = scf.hf.RHF(mol)
dm0 = scf.hf.init_guess_by_chkfile(mol, ftmp.name, project=False)
dm1 = mf.get_init_guess(key='minao')
self.assertTrue(numpy.allclose(dm0, dm1))
mf = scf.DHF(mol)
dm0 = scf.dhf.init_guess_by_chkfile(mol, ftmp.name, project=False)
dm1 = mf.get_init_guess(key='minao')
self.assertTrue(numpy.allclose(dm0, dm1))
def test_dhf_grad_with_ssss_high_cost(self):
with lib.light_speed(30):
mf = scf.DHF(h2o).run()
g = mf.nuc_grad_method().kernel()
self.assertAlmostEqual(lib.finger(g), 0.0074940105486053926, 7)
ms = mf.as_scanner()
pmol = h2o.copy()
e1 = ms(
pmol.set_geom_([["O",
(0., 0., -0.001)], [1, (0., -0.757, 0.587)],
[1, (0., 0.757, 0.587)]],
unit='Ang'))
e2 = ms(
pmol.set_geom_([["O",
(0., 0., 0.001)], [1, (0., -0.757, 0.587)],
[1, (0., 0.757, 0.587)]],
unit='Ang'))
self.assertAlmostEqual(g[0, 2], (e2 - e1) / 0.002 * lib.param.BOHR,
6)
def test_init_guess_minao(self):
dm = scf.hf.init_guess_by_minao(mol)
s = scf.hf.get_ovlp(mol)
occ, mo = scipy.linalg.eigh(dm, s, type=2)
ftmp = tempfile.NamedTemporaryFile(dir=lib.param.TMPDIR)
scf.chkfile.dump_scf(mol, ftmp.name, 0, occ, mo, occ)
self.assertAlmostEqual(numpy.linalg.norm(dm), 3.0334714065913508, 9)
mf = scf.hf.RHF(mol)
dm0 = scf.hf.init_guess_by_chkfile(mol, ftmp.name, project=False)
dm1 = mf.get_init_guess(key='minao')
self.assertTrue(numpy.allclose(dm0, dm1))
mf = scf.DHF(mol)
dm0 = scf.dhf.init_guess_by_chkfile(mol, ftmp.name, project=False)
dm1 = mf.get_init_guess(key='minao')
self.assertTrue(numpy.allclose(dm0, dm1))
pmol = gto.M(atom='ghost-O 0 0 0; H 0 0 0.5; H 0 0.5 0', basis='ccpvdz')
dm1 = mf.get_init_guess(key='minao')
self.assertAlmostEqual(numpy.linalg.norm(dm), 3.0334714065913482, 8)
def fjk(mol, dm, *args, **kwargs):
# dm is 4C density matrix
cderi_ll = cderi[0].reshape(-1, n2c, n2c)
cderi_ss = cderi[1].reshape(-1, n2c, n2c)
vj = numpy.zeros((n2c * 2, n2c * 2), dtype=dm.dtype)
vk = numpy.zeros((n2c * 2, n2c * 2), dtype=dm.dtype)
rho = (numpy.dot(cderi[0], dm[:n2c, :n2c].T.reshape(-1)) +
numpy.dot(cderi[1], dm[n2c:, n2c:].T.reshape(-1) * c2**2))
vj[:n2c, :n2c] = numpy.dot(rho, cderi[0]).reshape(n2c, n2c)
vj[n2c:, n2c:] = numpy.dot(rho, cderi[1]).reshape(n2c, n2c) * c2**2
v1 = numpy.einsum('pij,jk->pik', cderi_ll, dm[:n2c, :n2c])
vk[:n2c, :n2c] = numpy.einsum('pik,pkj->ij', v1, cderi_ll)
v1 = numpy.einsum('pij,jk->pik', cderi_ss, dm[n2c:, n2c:])
vk[n2c:, n2c:] = numpy.einsum('pik,pkj->ij', v1, cderi_ss) * c2**4
v1 = numpy.einsum('pij,jk->pik', cderi_ll, dm[:n2c, n2c:])
vk[:n2c, n2c:] = numpy.einsum('pik,pkj->ij', v1, cderi_ss) * c2**2
vk[n2c:, :n2c] = vk[:n2c, n2c:].T.conj()
return vj, vk
mf = scf.DHF(mol)
mf.get_jk = fjk
mf.direct_scf = False
ehf1 = mf.scf()
print(ehf1, -76.08073868516945)
cderi = cderi[0].reshape(-1, n2c, n2c)
print(numpy.allclose(cderi, cderi.transpose(0, 2, 1).conj()))
return vind
SSC = SpinSpinCoupling
if __name__ == '__main__':
from pyscf import gto
from pyscf import scf
mol = gto.Mole()
mol.verbose = 3
mol.output = None
mol.atom.extend([
[1, (0., 0., .917)],
['F', (0., 0., 0.)],
])
mol.nucmod = {'F': 2} # gaussian nuclear model
mol.basis = {
'H': '6-31g',
'F': '6-31g',
}
mol.build()
rhf = scf.DHF(mol).run()
ssc = SSC(rhf)
ssc.cphf = True
#ssc.mb = 'RKB' # 'RMB'
jj = ssc.kernel()
print(jj)
print(lib.finger(jj) * 1e8 - 0.12144116396441988)
def test_init(self):
from pyscf import dft
from pyscf import x2c
mol_r = mol
mol_u = gto.M(atom='Li', spin=1, verbose=0)
mol_r1 = gto.M(atom='H', spin=1, verbose=0)
sym_mol_r = molsym
sym_mol_u = gto.M(atom='Li', spin=1, symmetry=1, verbose=0)
sym_mol_r1 = gto.M(atom='H', spin=1, symmetry=1, verbose=0)
self.assertTrue(isinstance(scf.RKS(mol_r), dft.rks.RKS))
self.assertTrue(isinstance(scf.RKS(mol_u), dft.roks.ROKS))
self.assertTrue(isinstance(scf.UKS(mol_r), dft.uks.UKS))
self.assertTrue(isinstance(scf.ROKS(mol_r), dft.roks.ROKS))
self.assertTrue(isinstance(scf.GKS(mol_r), dft.gks.GKS))
self.assertTrue(isinstance(scf.KS(mol_r), dft.rks.RKS))
self.assertTrue(isinstance(scf.KS(mol_u), dft.uks.UKS))
self.assertTrue(isinstance(scf.RHF(mol_r), scf.hf.RHF))
self.assertTrue(isinstance(scf.RHF(mol_u), scf.rohf.ROHF))
self.assertTrue(isinstance(scf.RHF(mol_r1), scf.rohf.ROHF))
self.assertTrue(isinstance(scf.UHF(mol_r), scf.uhf.UHF))
self.assertTrue(isinstance(scf.UHF(mol_u), scf.uhf.UHF))
self.assertTrue(isinstance(scf.UHF(mol_r1), scf.uhf.HF1e))
self.assertTrue(isinstance(scf.ROHF(mol_r), scf.rohf.ROHF))
self.assertTrue(isinstance(scf.ROHF(mol_u), scf.rohf.ROHF))
self.assertTrue(isinstance(scf.ROHF(mol_r1), scf.rohf.HF1e))
self.assertTrue(isinstance(scf.HF(mol_r), scf.hf.RHF))
self.assertTrue(isinstance(scf.HF(mol_u), scf.uhf.UHF))
self.assertTrue(isinstance(scf.HF(mol_r1), scf.rohf.HF1e))
self.assertTrue(isinstance(scf.GHF(mol_r), scf.ghf.GHF))
self.assertTrue(isinstance(scf.GHF(mol_u), scf.ghf.GHF))
self.assertTrue(isinstance(scf.GHF(mol_r1), scf.ghf.HF1e))
#TODO: self.assertTrue(isinstance(scf.DHF(mol_r), scf.dhf.RHF))
self.assertTrue(isinstance(scf.DHF(mol_u), scf.dhf.UHF))
self.assertTrue(isinstance(scf.DHF(mol_r1), scf.dhf.HF1e))
self.assertTrue(isinstance(scf.RHF(sym_mol_r), scf.hf_symm.RHF))
self.assertTrue(isinstance(scf.RHF(sym_mol_u), scf.hf_symm.ROHF))
self.assertTrue(isinstance(scf.RHF(sym_mol_r1), scf.hf_symm.HF1e))
self.assertTrue(isinstance(scf.UHF(sym_mol_r), scf.uhf_symm.UHF))
self.assertTrue(isinstance(scf.UHF(sym_mol_u), scf.uhf_symm.UHF))
self.assertTrue(isinstance(scf.UHF(sym_mol_r1), scf.uhf_symm.HF1e))
self.assertTrue(isinstance(scf.ROHF(sym_mol_r), scf.hf_symm.ROHF))
self.assertTrue(isinstance(scf.ROHF(sym_mol_u), scf.hf_symm.ROHF))
self.assertTrue(isinstance(scf.ROHF(sym_mol_r1), scf.hf_symm.HF1e))
self.assertTrue(isinstance(scf.HF(sym_mol_r), scf.hf_symm.RHF))
self.assertTrue(isinstance(scf.HF(sym_mol_u), scf.uhf_symm.UHF))
self.assertTrue(isinstance(scf.HF(sym_mol_r1), scf.hf_symm.ROHF))
self.assertTrue(isinstance(scf.GHF(sym_mol_r), scf.ghf_symm.GHF))
self.assertTrue(isinstance(scf.GHF(sym_mol_u), scf.ghf_symm.GHF))
self.assertTrue(isinstance(scf.GHF(sym_mol_r1), scf.ghf_symm.HF1e))
self.assertTrue(isinstance(scf.X2C(mol_r), x2c.x2c.UHF))
self.assertTrue(isinstance(scf.sfx2c1e(scf.HF(mol_r)), scf.rhf.RHF))
self.assertTrue(isinstance(scf.sfx2c1e(scf.HF(mol_u)), scf.uhf.UHF))
self.assertTrue(isinstance(scf.sfx2c1e(scf.HF(mol_r1)), scf.rohf.ROHF))
self.assertTrue(
isinstance(scf.sfx2c1e(scf.HF(sym_mol_r)), scf.rhf_symm.RHF))
self.assertTrue(
isinstance(scf.sfx2c1e(scf.HF(sym_mol_u)), scf.uhf_symm.UHF))
self.assertTrue(
isinstance(scf.sfx2c1e(scf.HF(sym_mol_r1)), scf.hf_symm.ROHF))
self.assertTrue(isinstance(scf.density_fit(scf.HF(mol_r)),
scf.rhf.RHF))
self.assertTrue(isinstance(scf.density_fit(scf.HF(mol_u)),
scf.uhf.UHF))
self.assertTrue(
isinstance(scf.density_fit(scf.HF(mol_r1)), scf.rohf.ROHF))
self.assertTrue(
isinstance(scf.density_fit(scf.HF(sym_mol_r)), scf.rhf_symm.RHF))
self.assertTrue(
isinstance(scf.density_fit(scf.HF(sym_mol_u)), scf.uhf_symm.UHF))
self.assertTrue(
isinstance(scf.density_fit(scf.HF(sym_mol_r1)), scf.hf_symm.ROHF))
self.assertTrue(isinstance(scf.newton(scf.HF(mol_r)), scf.rhf.RHF))
self.assertTrue(isinstance(scf.newton(scf.HF(mol_u)), scf.uhf.UHF))
self.assertTrue(isinstance(scf.newton(scf.HF(mol_r1)), scf.rohf.ROHF))
self.assertTrue(
isinstance(scf.newton(scf.HF(sym_mol_r)), scf.rhf_symm.RHF))
self.assertTrue(
isinstance(scf.newton(scf.HF(sym_mol_u)), scf.uhf_symm.UHF))
self.assertTrue(
isinstance(scf.newton(scf.HF(sym_mol_r1)), scf.hf_symm.ROHF))
def test_r_rhf(self):
uhf = scf.DHF(mol)
uhf.conv_tol_grad = 1e-5
self.assertAlmostEqual(uhf.scf(), -76.038520463270061, 7)
def test_dhf(self):
pmol = mol.copy()
pmol.build(False, False)
mf = scf.density_fit(scf.DHF(pmol), auxbasis='weigend')
mf.conv_tol = 1e-10
self.assertAlmostEqual(mf.scf(), -76.080738677021458, 8)
def test_dhf(self):
pmol = mol.copy()
pmol.build(False, False)
mf = scf.density_fit(scf.DHF(pmol))
mf.conv_tol_grad = 1e-5
self.assertAlmostEqual(mf.scf(), -76.080738677021458, 8)
def test_convert(self):
rhf = scf.RHF(mol)
uhf = scf.UHF(mol)
ghf = scf.GHF(mol)
rks = dft.RKS(mol)
uks = dft.UKS(mol)
gks = dft.GKS(mol)
dhf = scf.DHF(mol)
dks = dft.DKS(mol)
udhf = scf.dhf.UDHF(mol)
udks = dft.dks.UDKS(mol)
self.assertTrue(isinstance(rhf.to_rhf(), scf.rhf.RHF))
self.assertTrue(isinstance(rhf.to_uhf(), scf.uhf.UHF))
self.assertTrue(isinstance(rhf.to_ghf(), scf.ghf.GHF))
self.assertTrue(isinstance(rhf.to_rks(), dft.rks.RKS))
self.assertTrue(isinstance(rhf.to_uks(), dft.uks.UKS))
self.assertTrue(isinstance(rhf.to_gks(), dft.gks.GKS))
self.assertTrue(isinstance(rks.to_rhf(), scf.rhf.RHF))
self.assertTrue(isinstance(rks.to_uhf(), scf.uhf.UHF))
self.assertTrue(isinstance(rks.to_ghf(), scf.ghf.GHF))
self.assertTrue(isinstance(rks.to_rks('pbe'), dft.rks.RKS))
self.assertTrue(isinstance(rks.to_uks('pbe'), dft.uks.UKS))
self.assertTrue(isinstance(rks.to_gks('pbe'), dft.gks.GKS))
self.assertTrue(isinstance(uhf.to_rhf(), scf.rhf.RHF))
self.assertTrue(isinstance(uhf.to_uhf(), scf.uhf.UHF))
self.assertTrue(isinstance(uhf.to_ghf(), scf.ghf.GHF))
self.assertTrue(isinstance(uhf.to_rks(), dft.rks.RKS))
self.assertTrue(isinstance(uhf.to_uks(), dft.uks.UKS))
self.assertTrue(isinstance(uhf.to_gks(), dft.gks.GKS))
self.assertTrue(isinstance(rks.to_rhf(), scf.rhf.RHF))
self.assertTrue(isinstance(rks.to_uhf(), scf.uhf.UHF))
self.assertTrue(isinstance(rks.to_ghf(), scf.ghf.GHF))
self.assertTrue(isinstance(uks.to_rks('pbe'), dft.rks.RKS))
self.assertTrue(isinstance(uks.to_uks('pbe'), dft.uks.UKS))
self.assertTrue(isinstance(uks.to_gks('pbe'), dft.gks.GKS))
#self.assertTrue(isinstance(ghf.to_rhf(), scf.rhf.RHF))
#self.assertTrue(isinstance(ghf.to_uhf(), scf.uhf.UHF))
self.assertTrue(isinstance(ghf.to_ghf(), scf.ghf.GHF))
#self.assertTrue(isinstance(ghf.to_rks(), dft.rks.RKS))
#self.assertTrue(isinstance(ghf.to_uks(), dft.uks.UKS))
self.assertTrue(isinstance(ghf.to_gks(), dft.gks.GKS))
#self.assertTrue(isinstance(gks.to_rhf(), scf.rhf.RHF))
#self.assertTrue(isinstance(gks.to_uhf(), scf.uhf.UHF))
self.assertTrue(isinstance(gks.to_ghf(), scf.ghf.GHF))
#self.assertTrue(isinstance(gks.to_rks('pbe'), dft.rks.RKS))
#self.assertTrue(isinstance(gks.to_uks('pbe'), dft.uks.UKS))
self.assertTrue(isinstance(gks.to_gks('pbe'), dft.gks.GKS))
self.assertRaises(RuntimeError, dhf.to_rhf)
self.assertRaises(RuntimeError, dhf.to_uhf)
self.assertRaises(RuntimeError, dhf.to_ghf)
self.assertRaises(RuntimeError, dks.to_rks)
self.assertRaises(RuntimeError, dks.to_uks)
self.assertRaises(RuntimeError, dks.to_gks)
if scf.dhf.zquatev is not None:
self.assertTrue(isinstance(dhf.to_dhf(), scf.dhf.RDHF))
self.assertTrue(isinstance(dhf.to_dks(), dft.dks.RDKS))
self.assertTrue(isinstance(dks.to_dhf(), scf.dhf.RDHF))
self.assertTrue(isinstance(dks.to_dks('pbe'), dft.dks.RDKS))
self.assertTrue(isinstance(dhf.to_dhf(), scf.dhf.DHF))
self.assertTrue(isinstance(dhf.to_dks(), dft.dks.DKS))
self.assertTrue(isinstance(dks.to_dhf(), scf.dhf.DHF))
self.assertTrue(isinstance(dks.to_dks('pbe'), dft.dks.DKS))
self.assertTrue(isinstance(udhf.to_dhf(), scf.dhf.DHF))
self.assertTrue(isinstance(udhf.to_dks(), dft.dks.DKS))
self.assertTrue(isinstance(udks.to_dhf(), scf.dhf.DHF))
self.assertTrue(isinstance(udks.to_dks('pbe'), dft.dks.DKS))