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 = select_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 = select_ci.from_fci(c2, c1._strs, norb, nelec)
self.assertAlmostEqual(abs(numpy.dot(c1.ravel(), c2.ravel())), 1, 6)
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 = select_ci_symm.SelectCI().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 = select_ci.from_fci(c2, c1._strs, norb, nelec)
self.assertAlmostEqual(abs(numpy.dot(c1.ravel(), c2.ravel())), 1, 6)
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 = select_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 = select_ci.to_fci(civec_strs, norb, nelec)
ci0 = addons.symmetrize_wfn(ci0, norb, nelec, orbsym)
civec_strs = select_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 = select_ci.to_fci(civec_strs, norb, nelec)
ci1 = select_ci.from_fci(ci0, ci_strs, norb, nelec)
self.assertAlmostEqual(abs(ci1 - ci_coeff).sum(), 0, 12)
def test_from_to_fci(self):
ci0 = select_ci.to_fci(civec_strs, norb, nelec)
ci1 = select_ci.from_fci(ci0, ci_strs, norb, nelec)
self.assertAlmostEqual(abs(ci1-ci_coeff).sum(), 0, 12)
