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)
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_spin0_contract(self): myci = selected_ci_spin0.SCI() civec_strs = selected_ci._as_SCIvector(spin0_ci_coeff, spin0_ci_strs) ci0 = selected_ci.to_fci(civec_strs, norb, nelec) e1 = numpy.dot(civec_strs.ravel(), myci.contract_2e(eri, civec_strs, norb, nelec).ravel()) eref = numpy.dot(ci0.ravel(), direct_spin1.contract_2e(eri, ci0, norb, nelec).ravel()) self.assertAlmostEqual(e1, eref, 9) e2 = numpy.dot(civec_strs.ravel(), myci.contract_2e(eri, spin0_ci_coeff, norb, nelec).ravel()) self.assertAlmostEqual(e2, eref, 9)
def test_spin_square(self): norb, nelec = 10, 4 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)) ss0 = selected_ci.spin_square(ci_coeff, norb, (nelec,nelec)) ss1 = spin_op.spin_square0(ci0, norb, (nelec,nelec)) self.assertAlmostEqual(ss0[0], ss1[0], 9)
def test_contract(self): myci = selected_ci.SCI() ci0 = selected_ci.to_fci(civec_strs, norb, nelec) e1 = numpy.dot( civec_strs.ravel(), selected_ci.contract_2e(eri, civec_strs, norb, nelec).ravel()) e2 = numpy.dot(ci0.ravel(), direct_spin1.contract_2e(eri, ci0, norb, nelec).ravel()) self.assertAlmostEqual(e1, e2, 9) dm1 = myci.make_rdm1(civec_strs, norb, nelec) self.assertAlmostEqual(finger(dm1), 0.70181046385686563, 9) dm1 = myci.trans_rdm1(civec_strs, civec_strs, norb, nelec) self.assertAlmostEqual(finger(dm1), 0.70181046385686563, 9) dm2 = myci.make_rdm2(civec_strs, norb, nelec) self.assertAlmostEqual(finger(dm2), -3.8397469683353962, 9)
def test_contract_2e(self): myci = selected_ci.SCI() ci0 = selected_ci.to_fci(civec_strs, norb, nelec) e1 = numpy.dot(civec_strs.ravel(), myci.contract_2e(eri, civec_strs, norb, nelec).ravel()) eref = numpy.dot(ci0.ravel(), direct_spin1.contract_2e(eri, ci0, norb, nelec).ravel()) self.assertAlmostEqual(e1, eref, 9) e2 = numpy.dot(civec_strs.ravel(), myci.contract_2e(eri, ci_coeff, norb, nelec).ravel()) self.assertAlmostEqual(e2, eref, 9) dm1 = myci.make_rdm1(civec_strs, norb, nelec) self.assertAlmostEqual(finger(dm1), 0.70181046385686563, 9) dm1 = myci.trans_rdm1(civec_strs, civec_strs, norb, nelec) self.assertAlmostEqual(finger(dm1), 0.70181046385686563, 9) dm2 = myci.make_rdm2(civec_strs, norb, nelec) self.assertAlmostEqual(finger(dm2), -3.8397469683353962, 9)
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 = [
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)
from pyscf.fci import cistring 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
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)