def test_finite_diff_uhf_grad(self):
mf = scf.UHF(mol)
mf.conv_tol = 1e-14
e0 = mf.kernel()
g = grad.UHF(mf).kernel()
mf_scanner = mf.as_scanner()
e1 = mf_scanner('''O 0. 0. 0.
1 0. -0.758 0.587
1 0. 0.757 0.587''')
e2 = mf_scanner('''O 0. 0. 0.
1 0. -0.756 0.587
1 0. 0.757 0.587''')
self.assertAlmostEqual(g[1, 1], (e2 - e1) / 2e-3 * lib.param.BOHR, 5)
e1 = mf_scanner('''O 0. 0. 0.
1 0. -0.7571 0.587
1 0. 0.757 0.587''')
e2 = mf_scanner('''O 0. 0. 0.
1 0. -0.7569 0.587
1 0. 0.757 0.587''')
self.assertAlmostEqual(g[1, 1], (e2 - e1) / 2e-4 * lib.param.BOHR, 7)
mf = scf.UHF(mol1)
mf.conv_tol = 1e-14
e0 = mf.kernel()
g = grad.UHF(mf).kernel()
mf_scanner = mf.as_scanner()
e1 = mf_scanner('''
C 0.63540095 0.65803739 -0.00861418
H 0.99205538 -0.35077261 -0.00861418
H 0.99207379 1.16143558 -0.88226569
H -0.43459905 0.65805058 -0.00861418''')
e2 = mf_scanner('''
C 0.63540095 0.65803739 -0.00861418
H 0.99205538 -0.35077261 -0.00861418
H 0.99207379 1.16343558 -0.88226569
H -0.43459905 0.65805058 -0.00861418''')
self.assertAlmostEqual(g[2, 1], (e2 - e1) / 2e-3 * lib.param.BOHR, 5)
e1 = mf_scanner('''
C 0.63540095 0.65803739 -0.00861418
H 0.99205538 -0.35077261 -0.00861418
H 0.99207379 1.16233558 -0.88226569
H -0.43459905 0.65805058 -0.00861418''')
e2 = mf_scanner('''
C 0.63540095 0.65803739 -0.00861418
H 0.99205538 -0.35077261 -0.00861418
H 0.99207379 1.16253558 -0.88226569
H -0.43459905 0.65805058 -0.00861418''')
self.assertAlmostEqual(g[2, 1], (e2 - e1) / 2e-4 * lib.param.BOHR, 7)
def test_nr_uhf(self):
mf = scf.UHF(h2o_n)
mf.conv_tol = 1e-14
mf.kernel()
g = grad.UHF(mf)
self.assertAlmostEqual(lib.finger(g.grad_elec()), 4.2250348208172541,
6)
def test_frozen(self):
pt = mp.MP2(mf)
pt.frozen = [0, 1, 10, 11, 12]
pt.max_memory = 1
pt.kernel()
g1 = ump2_grad.kernel(pt, pt.t2, mf_grad=grad.UHF(mf))
self.assertAlmostEqual(lib.finger(g1), -0.22437278030057645, 6)
def test_frozen(self):
myci = ucisd.UCISD(mf)
myci.frozen = [0, 1, 10, 11, 12]
myci.max_memory = 1
myci.kernel()
g1 = ucisd_grad.kernel(myci, myci.ci, mf_grad=grad.UHF(mf))
self.assertAlmostEqual(lib.finger(g1), -0.23578589551312196, 6)
def test_cisd_grad(self):
myci = ucisd.UCISD(mf)
myci.max_memory = 1
myci.conv_tol = 1e-10
myci.kernel()
g1 = ucisd_grad.kernel(myci, myci.ci, mf_grad=grad.UHF(mf))
self.assertAlmostEqual(lib.finger(g1), -0.22651925227633429, 6)
def hf_grad(self):
if self._hf_grad is not NotImplemented:
return self._hf_grad
if self.hf_eng.mo_coeff is None:
self.hf_eng.kernel()
hf_grad = grad.UHF(self.hf_eng)
self._hf_grad = hf_grad
return self._hf_grad
def calc_gradients_elec(mole, one_dm: np.ndarray, mf, coeffs, occs, energies):
"""Calculate electronic part of nuclear gradients.
Parameters
----------
mole
A PySCF mole object.
one_dm
One-particle density matrix understood by IOdata
projected and formatted in a PySCF-compatible way
(single 2d array or list for a,b 2d arrays)
mf
A PySCF mean field object. Its only use is method specification.
coeffs
AO coefficient matrix understood by IOdata
projected and formatted in a PySCF-compatible way
(single 2d array or list for a,b 2d arrays)
occs
Occupation numbers formatted in a PySCF-compatible way
(single 1d array or list for a,b 1d arrays)
energies
MO energies formatted in a PySCF-compatible way
(single 1d array or list for a,b 1d arrays)
Returns
-------
grad_elec
Nuclear gradients in a.u. per cartesian coordinate per atom.
(Due to electrons)
"""
mo_energy = energies
mo_coeff = coeffs
mo_occ = occs
if len(one_dm) == 2:
try:
grad_elec = grad.UKS(mf).grad_elec(mo_energy=mo_energy,
mo_coeff=mo_coeff,
mo_occ=mo_occ)
except:
grad_elec = grad.UHF(mf).grad_elec(mo_energy=mo_energy,
mo_coeff=mo_coeff,
mo_occ=mo_occ)
else:
try:
grad_elec = grad.RKS(mf).grad_elec(mo_energy=mo_energy,
mo_coeff=mo_coeff,
mo_occ=mo_occ)
except:
grad_elec = grad.RHF(mf).grad_elec(mo_energy=mo_energy,
mo_coeff=mo_coeff,
mo_occ=mo_occ)
return grad_elec
def test_finite_diff_uhf_grad(self):
mf = scf.UHF(mol)
mf.conv_tol = 1e-14
e0 = mf.kernel()
g = grad.UHF(mf).kernel()
mf_scanner = mf.as_scanner()
e1 = mf_scanner(make_mol(0, (0, 0, 1e-4)))
self.assertAlmostEqual(g[0, 2], (e1 - e0) / 1e-4 * lib.param.BOHR, 4)
e1 = mf_scanner(make_mol(0, (0, 1e-5, 0)))
self.assertAlmostEqual(g[0, 1], (e1 - e0) / 1e-5 * lib.param.BOHR, 4)
e1 = mf_scanner(make_mol(1, (0., -0.7571, 0.587)))
self.assertAlmostEqual(g[1, 1], (e0 - e1) / 1e-4 * lib.param.BOHR, 4)
e1 = mf_scanner(make_mol(1, (0., -0.757, 0.5871)))
self.assertAlmostEqual(g[1, 2], (e1 - e0) / 1e-4 * lib.param.BOHR, 4)
def initialization_pyscf(self):
if (self.scf_eng.mo_coeff is NotImplemented
or self.scf_eng.mo_coeff is None) and self.init_scf:
self.scf_eng.kernel()
if not self.scf_eng.converged:
warnings.warn("SCF not converged!")
if isinstance(self.scf_eng, dft.rks.RKS) or isinstance(
self.scf_eng, dft.uks.UKS):
self.xc = self.scf_eng.xc
self.grids = self.scf_eng.grids
self.xc_type = dft.libxc.xc_type(self.xc)
self.cx = dft.numint.NumInt().hybrid_coeff(self.xc)
self.scf_grad = grad.uks.Gradients(self.scf_eng)
self.scf_hess = hessian.uks.Hessian(self.scf_eng)
else:
self.scf_grad = grad.UHF(self.scf_eng)
self.scf_hess = hessian.UHF(self.scf_eng)
return
