def get_ham_response(self,
iroot=None,
atmlst=None,
verbose=None,
mo=None,
ci=None,
eris=None,
mf_grad=None,
**kwargs):
if iroot is None: iroot = self.iroot
if atmlst is None: atmlst = self.atmlst
if verbose is None: verbose = self.verbose
if mo is None: mo = self.base.mo_coeff
if ci is None: ci = self.base.ci
if eris is None and self.eris is None:
eris = self.eris = self.base.ao2mo(mo)
elif eris is None:
eris = self.eris
fcasscf_grad = casscf_grad.Gradients(self.make_fcasscf())
fcasscf_grad.mo_coeff = mo
fcasscf_grad.ci = ci[iroot]
return fcasscf_grad.kernel(mo_coeff=mo,
ci=ci[iroot],
atmlst=atmlst,
verbose=verbose)
def test_casscf_grad(self):
mc = mcscf.CASSCF(mf, 4, 4).run()
g1 = casscf_grad.Gradients(mc).kernel()
self.assertAlmostEqual(lib.finger(g1), -0.065094188906156134, 7)
g1ref = grad_elec(mc, mf.nuc_grad_method())
g1ref += rhf_grad.grad_nuc(mol)
self.assertAlmostEqual(abs(g1-g1ref).max(), 0, 9)
mcs = mc.as_scanner()
pmol = mol.copy()
e1 = mcs(pmol.set_geom_('N 0 0 0; N 0 0 1.201; H 1 1 0; H 1 1 1.2'))
e2 = mcs(pmol.set_geom_('N 0 0 0; N 0 0 1.199; H 1 1 0; H 1 1 1.2'))
self.assertAlmostEqual(g1[1,2], (e1-e2)/0.002*lib.param.BOHR, 4)
def kernel (self, state=None, atmlst=None, verbose=None, mo=None, ci=None, eris=None, mf_grad=None, e_states=None, level_shift=None, **kwargs):
if state is None: state = self.state
if atmlst is None: atmlst = self.atmlst
if verbose is None: verbose = self.verbose
if mo is None: mo = self.base.mo_coeff
if ci is None: ci = self.base.ci
if eris is None:
eris = self.eris = self.base.ao2mo (mo)
if mf_grad is None: mf_grad = self.base._scf.nuc_grad_method ()
if state is None:
return casscf_grad.Gradients (self.base).kernel (mo_coeff=mo, ci=ci, atmlst=atmlst, verbose=verbose)
if e_states is None:
try:
e_states = self.e_states = np.asarray (self.base.e_states)
except AttributeError as e:
e_states = self.e_states = np.asarray (self.base.e_tot)
if level_shift is None: level_shift=self.level_shift
return lagrange.Gradients.kernel (self, state=state, atmlst=atmlst, verbose=verbose, mo=mo, ci=ci, eris=eris, mf_grad=mf_grad, e_states=e_states, level_shift=level_shift, **kwargs)