def test_rdm(self): norb, nelec = 10, 4 strs = cistring.gen_strings4orblist(range(norb), nelec) numpy.random.seed(11) mask = numpy.random.random(len(strs)) > .6 strsa = strs[mask] mask = numpy.random.random(len(strs)) > .7 strsb = strs[mask] ci_strs = (strsa, strsb) ci_coeff = selected_ci._as_SCIvector( numpy.random.random((len(strsa), len(strsb))), ci_strs) ci0 = selected_ci.to_fci(ci_coeff, norb, (nelec, nelec)) dm1ref, dm2ref = direct_spin1.make_rdm12s(ci0, norb, (nelec, nelec)) dm1 = selected_ci.make_rdm1s(ci_coeff, norb, (nelec, nelec)) self.assertAlmostEqual(abs(dm1[0] - dm1ref[0]).sum(), 0, 9) self.assertAlmostEqual(abs(dm1[1] - dm1ref[1]).sum(), 0, 9) dm2 = selected_ci.make_rdm2s(ci_coeff, norb, (nelec, nelec)) self.assertAlmostEqual(abs(dm2[0] - dm2ref[0]).sum(), 0, 9) self.assertAlmostEqual(abs(dm2[1] - dm2ref[1]).sum(), 0, 9) self.assertAlmostEqual(abs(dm2[2] - dm2ref[2]).sum(), 0, 9) ci1_coeff = selected_ci._as_SCIvector( numpy.random.random((len(strsa), len(strsb))), ci_strs) ci1 = selected_ci.to_fci(ci1_coeff, norb, (nelec, nelec)) dm1ref, dm2ref = direct_spin1.trans_rdm12s(ci1, ci0, norb, (nelec, nelec)) dm1 = selected_ci.trans_rdm1s(ci1_coeff, ci_coeff, norb, (nelec, nelec)) self.assertAlmostEqual(abs(dm1[0] - dm1ref[0]).sum(), 0, 9) self.assertAlmostEqual(abs(dm1[1] - dm1ref[1]).sum(), 0, 9)
def test_rdm_2e(self): norb, nelec = 10, 1 strs = cistring.make_strings(range(norb), nelec) numpy.random.seed(11) mask = numpy.random.random(len(strs)) > .6 strsa = strs[mask] mask = numpy.random.random(len(strs)) > .7 strsb = strs[mask] ci_strs = (strsa, strsb) ci_coeff = selected_ci._as_SCIvector(numpy.random.random((len(strsa),len(strsb))), ci_strs) ci0 = selected_ci.to_fci(ci_coeff, norb, (nelec,nelec)) dm1ref, dm2ref = direct_spin1.make_rdm12s(ci0, norb, (nelec,nelec)) dm1 = selected_ci.make_rdm1s(ci_coeff, norb, (nelec,nelec)) self.assertAlmostEqual(abs(dm1[0]-dm1ref[0]).sum(), 0, 9) self.assertAlmostEqual(abs(dm1[1]-dm1ref[1]).sum(), 0, 9) dm2 = selected_ci.make_rdm2s(ci_coeff, norb, (nelec,nelec)) self.assertAlmostEqual(abs(dm2[0]-dm2ref[0]).sum(), 0, 9) self.assertAlmostEqual(abs(dm2[1]-dm2ref[1]).sum(), 0, 9) self.assertAlmostEqual(abs(dm2[2]-dm2ref[2]).sum(), 0, 9) ci1_coeff = selected_ci._as_SCIvector(numpy.random.random((len(strsa),len(strsb))), ci_strs) ci1 = selected_ci.to_fci(ci1_coeff, norb, (nelec,nelec)) dm1ref, dm2ref = direct_spin1.trans_rdm12s(ci1, ci0, norb, (nelec,nelec)) dm1 = selected_ci.trans_rdm1s(ci1_coeff, ci_coeff, norb, (nelec,nelec)) self.assertAlmostEqual(abs(dm1[0]-dm1ref[0]).sum(), 0, 9) self.assertAlmostEqual(abs(dm1[1]-dm1ref[1]).sum(), 0, 9)