def test_contract_2e_symm(self):
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 = ao2mo.restore(1,
(numpy.random.random(nn * (nn + 1) // 2) - .2)**3,
norb)
oosym = orbsym[:, None] ^ orbsym
oosym = oosym.reshape(-1, 1) ^ oosym.ravel()
eri[oosym.reshape([norb] * 4) != 0] = 0
ci0 = fci.selected_ci.to_fci(civec_strs, norb, nelec)
ci0 = fci.addons.symmetrize_wfn(ci0, norb, nelec, orbsym)
civec_strs = fci.selected_ci.from_fci(ci0, civec_strs._strs, norb,
nelec)
e1 = numpy.dot(
civec_strs.ravel(),
selected_ci_symm.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())
self.assertAlmostEqual(e1, e2, 9)
def test_contract_2e_symm(self):
norb, nelec = 7, (4,4)
strs = cistring.make_strings(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 = ao2mo.restore(1, (numpy.random.random(nn*(nn+1)//2)-.2)**3, norb)
oosym = orbsym[:,None] ^ orbsym
oosym = oosym.reshape(-1,1) ^ oosym.ravel()
eri[oosym.reshape([norb]*4)!=0] = 0
ci0 = fci.selected_ci.to_fci(civec_strs, norb, nelec)
ci0 = fci.addons.symmetrize_wfn(ci0, norb, nelec, orbsym)
civec_strs = fci.selected_ci.from_fci(ci0, civec_strs._strs, norb, nelec)
e1 = numpy.dot(civec_strs.ravel(), selected_ci_symm.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())
self.assertAlmostEqual(e1, e2, 9)