def solve(frag, guess_1RDM, chempot_imp):
# Augment OEI with the chemical potential
OEI = frag.impham_OEI_C - chempot_imp
# Get the RHF solution
mol = gto.Mole()
mol.spin = int(round(2 * frag.target_MS))
mol.verbose = 0 if frag.mol_output is None else 4
mol.output = frag.mol_output
mol.build()
mol.atom.append(('H', (0, 0, 0)))
mol.nelectron = frag.nelec_imp
#mol.incore_anyway = True
#mf.get_hcore = lambda *args: OEI
#mf.get_ovlp = lambda *args: np.eye(frag.norbs_imp)
#mf._eri = ao2mo.restore(8, frag.impham_TEI, frag.norbs_imp)
h1e = OEI
eri = ao2mo.restore(8, frag.impham_TEI, frag.norbs_imp)
ed = fci.FCI(mol, singlet=(frag.target_S == 0))
if frag.target_S != 0:
s2_eval = frag.target_S * (frag.target_S + 1)
fix_spin_(ed, ss=s2_eval)
# Guess vector
ci = None
if len(frag.imp_cache) == 1:
ci = frag.imp_cache[0]
print("Taking initial ci vector from cache")
t_start = time.time()
ed.conv_tol = 1e-12
E_FCI, ci = ed.kernel(h1e, eri, frag.norbs_imp, frag.nelec_imp, ci0=ci)
assert (ed.converged)
frag.imp_cache = [ci]
t_end = time.time()
print(
'Impurity FCI energy (incl chempot): {}; spin multiplicity: {}; time to solve: {}'
.format(frag.impham_CONST + E_FCI,
ed.spin_square(ci, frag.norbs_imp, frag.nelec_imp)[1],
t_end - t_start))
# oneRDM and twoCDM
oneRDM_imp, twoRDM_imp = ed.make_rdm12(ci, frag.norbs_imp, frag.nelec_imp)
oneRDMs_imp = ed.make_rdm1s(ci, frag.norbs_imp, frag.nelec_imp)
twoCDM_imp = get_2CDM_from_2RDM(twoRDM_imp, oneRDMs_imp)
# General impurity data
frag.oneRDM_loc = symmetrize_tensor(
frag.oneRDMfroz_loc +
represent_operator_in_basis(oneRDM_imp, frag.imp2loc))
frag.twoCDM_imp = symmetrize_tensor(twoCDM_imp)
frag.E_imp = frag.impham_CONST + E_FCI + np.einsum('ab,ab->', chempot_imp,
oneRDM_imp)
return None
h1e = reduce(numpy.dot, (m.mo_coeff.T, m.get_hcore(), m.mo_coeff))
eri = ao2mo.kernel(m._eri, m.mo_coeff, compact=False)
eri = eri.reshape(norb, norb, norb, norb)
e1, c1 = kernel(h1e, eri, norb, nelec)
e2, c2 = direct_spin1.kernel(h1e, eri, norb, nelec)
print(e1, e1 - -11.894559902235565, 'diff to FCI', e1 - e2)
print(c1.shape, c2.shape)
dm1_1 = make_rdm1(c1, norb, nelec)
dm1_2 = direct_spin1.make_rdm1(c2, norb, nelec)
print(abs(dm1_1 - dm1_2).sum())
dm2_1 = make_rdm2(c1, norb, nelec)
dm2_2 = direct_spin1.make_rdm12(c2, norb, nelec)[1]
print(abs(dm2_1 - dm2_2).sum())
myci = SelectedCI()
e, c = kernel_fixed_space(myci, h1e, eri, norb, nelec, c1._strs)
print(e - -11.894559902235565)
print(myci.large_ci(c1, norb, nelec))
print(
myci.spin_square(c1, norb, nelec)[0] -
spin_op.spin_square0(to_fci(c1, norb, nelec), norb, nelec)[0])
myci = SelectedCI()
myci = addons.fix_spin_(myci)
e1, c1 = myci.kernel(h1e, eri, norb, nelec)
print(e1, e1 - -11.89467612053687)
print(myci.spin_square(c1, norb, nelec))
nelec = mol.nelectron
h1e = reduce(numpy.dot, (m.mo_coeff.T, m.get_hcore(), m.mo_coeff))
eri = ao2mo.kernel(m._eri, m.mo_coeff, compact=False)
eri = eri.reshape(norb,norb,norb,norb)
e1, c1 = kernel(h1e, eri, norb, nelec)
e2, c2 = direct_spin1.kernel(h1e, eri, norb, nelec)
print(e1, e1 - -11.894559902235565, 'diff to FCI', e1-e2)
print(c1.shape, c2.shape)
dm1_1 = make_rdm1(c1, norb, nelec)
dm1_2 = direct_spin1.make_rdm1(c2, norb, nelec)
print(abs(dm1_1 - dm1_2).sum())
dm2_1 = make_rdm2(c1, norb, nelec)
dm2_2 = direct_spin1.make_rdm12(c2, norb, nelec)[1]
print(abs(dm2_1 - dm2_2).sum())
myci = SelectCI()
e, c = kernel_fixed_space(myci, h1e, eri, norb, nelec, c1._strs)
print(e - -11.894559902235565)
print(myci.large_ci(c1, norb, nelec))
print(myci.spin_square(c1, norb, nelec)[0] -
spin_op.spin_square0(to_fci(c1, norb, nelec), norb, nelec)[0])
myci = SelectCI()
myci = addons.fix_spin_(myci)
e1, c1 = myci.kernel(h1e, eri, norb, nelec)
print(e1, e1 - -11.89467612053687)
print(myci.spin_square(c1, norb, nelec))