def test_kernel_symm(self): mol = gto.Mole() mol.verbose = 0 mol.output = None mol.atom = [ ['O', ( 0., 0. , 0. )], ['H', ( 0., -0.757, 0.587)], ['H', ( 0., 0.757 , 0.587)],] mol.basis = 'sto-3g' mol.symmetry = 1 mol.build() m = scf.RHF(mol).run() norb = m.mo_coeff.shape[1] nelec = mol.nelectron - 2 h1e = reduce(numpy.dot, (m.mo_coeff.T, scf.hf.get_hcore(mol), m.mo_coeff)) eri = ao2mo.incore.full(m._eri, m.mo_coeff) orbsym = symm.label_orb_symm(mol, mol.irrep_id, mol.symm_orb, m.mo_coeff) myci = selected_ci_symm.SCI().set(orbsym=orbsym, select_cutoff=.5e-3) e1, c1 = myci.kernel(h1e, eri, norb, nelec) myci = direct_spin1_symm.FCISolver().set(orbsym=orbsym) e2, c2 = myci.kernel(h1e, eri, norb, nelec) self.assertAlmostEqual(e1, e2, 6) c2_cut = selected_ci.from_fci(c2, c1._strs, norb, nelec) self.assertAlmostEqual(abs(numpy.dot(c1.ravel(), c2_cut.ravel())), 1, 6) myci = selected_ci_symm.SCI().set(orbsym=orbsym, select_cutoff=1e-5) e1, c1 = myci.kernel(h1e, eri, norb, nelec, ci0=c2_cut, wfnsym=0) self.assertAlmostEqual(e1, e2, 9) c2_cut = selected_ci.from_fci(c2, c1._strs, norb, nelec) self.assertAlmostEqual(abs(numpy.dot(c1.ravel(), c2_cut.ravel())), 1, 9)
strs = cistring.gen_strings4orblist(range(norb), nelec[0]) numpy.random.seed(11) mask = numpy.random.random(len(strs)) > .3 strsa = strs[mask] mask = numpy.random.random(len(strs)) > .2 strsb = strs[mask] ci_strs = (strsa, strsb) civec_strs = selected_ci._as_SCIvector( numpy.random.random((len(strsa), len(strsb))), ci_strs) orbsym = (numpy.random.random(norb) * 4).astype(int) nn = norb * (norb + 1) // 2 eri = (numpy.random.random(nn * (nn + 1) // 2) - .2)**3 ci0 = selected_ci.to_fci(civec_strs, norb, nelec) ci0 = addons.symmetrize_wfn(ci0, norb, nelec, orbsym) civec_strs = selected_ci.from_fci(ci0, civec_strs._strs, norb, nelec) e1 = numpy.dot( civec_strs.ravel(), contract_2e(eri, civec_strs, norb, nelec, orbsym=orbsym).ravel()) e2 = numpy.dot( ci0.ravel(), direct_spin1_symm.contract_2e(eri, ci0, norb, nelec, orbsym=orbsym).ravel()) print(e1 - e2) mol = gto.Mole() mol.verbose = 0 mol.output = None mol.atom = [ ['O', (0., 0., 0.)], ['H', (0., -0.757, 0.587)],
def test_from_to_fci(self): ci0 = selected_ci.to_fci(civec_strs, norb, nelec) ci1 = selected_ci.from_fci(ci0, ci_strs, norb, nelec) self.assertAlmostEqual(abs(ci1 - ci_coeff).sum(), 0, 12)
norb, nelec = 7, (4,4) strs = cistring.gen_strings4orblist(range(norb), nelec[0]) numpy.random.seed(11) mask = numpy.random.random(len(strs)) > .3 strsa = strs[mask] mask = numpy.random.random(len(strs)) > .2 strsb = strs[mask] ci_strs = (strsa, strsb) civec_strs = selected_ci._as_SCIvector(numpy.random.random((len(strsa),len(strsb))), ci_strs) orbsym = (numpy.random.random(norb) * 4).astype(int) nn = norb*(norb+1)//2 eri = (numpy.random.random(nn*(nn+1)//2)-.2)**3 ci0 = selected_ci.to_fci(civec_strs, norb, nelec) ci0 = addons.symmetrize_wfn(ci0, norb, nelec, orbsym) civec_strs = selected_ci.from_fci(ci0, civec_strs._strs, norb, nelec) e1 = numpy.dot(civec_strs.ravel(), contract_2e(eri, civec_strs, norb, nelec, orbsym=orbsym).ravel()) e2 = numpy.dot(ci0.ravel(), direct_spin1_symm.contract_2e(eri, ci0, norb, nelec, orbsym=orbsym).ravel()) print(e1-e2) mol = gto.Mole() mol.verbose = 0 mol.output = None mol.atom = [ ['O', ( 0., 0. , 0. )], ['H', ( 0., -0.757, 0.587)], ['H', ( 0., 0.757 , 0.587)],] mol.basis = 'sto-3g' mol.symmetry = 1 mol.build() m = scf.RHF(mol).run()
def test_from_to_fci(self): ci0 = selected_ci.to_fci(civec_strs, norb, nelec) ci1 = selected_ci.from_fci(ci0, ci_strs, norb, nelec) self.assertAlmostEqual(abs(ci1-ci_coeff).sum(), 0, 12)