def test_1(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() options = { "basis": "6-31G*", 'num_roots': 4, 'e_convergence': 1e-10, 'd_convergence': 1e-10, 'guess': 'gwh' } sf_opts = {"NUM_ROOTS": 4} J_ref = np.array([[0.0, -0.013540914654, -0.013265541784, -0.000536323049], [-0.013540914654, 0.0, -0.000536323049, -0.013265541784], [-0.013265541784, -0.000536323049, 0.0, -0.000033980621], [-0.000536323049, -0.013265541784, -0.000033980621, 0.0]]) wfn = sf_ip_ea.fock_ci(1, 1, h4, conf_space="", ref_opts=options, sf_opts=sf_opts) J = bloch.do_bloch(wfn, 4) assert np.allclose(J, J_ref)
def test_2(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() options = { "basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10, 'calc_s_squared': True, 'scf_type': 'pk' } expected = [ -108.630935262330539, -108.630935262330468, -108.431711959124172, -108.431711959124172 ] wfn = sf_ip_ea.fock_ci(0, 1, n2_3, conf_space="", ref_opts=options, sf_opts={'NUM_ROOTS': 4}) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_2(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() options = { "basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10, 'calc_s_squared': True, 'scf_type': 'pk' } expected = [ -108.714414191343366, -108.714414191343309, -108.525930630249476, -108.525930630249221 ] wfn = sf_ip_ea.fock_ci(0, 1, n2_3, conf_space="p", ref_opts=options, sf_opts={'NUM_ROOTS': 4}) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_1(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() options = { 'basis': 'cc-pvdz', 'e_convergence': 1e-10, 'd_convergence': 1e-10, 'scf_type': 'direct' } expected = [ -108.696835145327, -108.662316272217, -108.662316272217, -108.480005065603, -108.480005065603, -108.438584969439, -108.362904257363 ] sf_options = { 'SF_DIAG_METHOD': 'DAVIDSON', 'NUM_ROOTS': 7, 'INTEGRAL_TYPE': 'full', 'frozen_virt': 5, 'frozen_core': 3 } wfn = sf_ip_ea.fock_ci(1, 1, n2_7, conf_space="h,p", ref_opts=options, sf_opts=sf_options) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_2(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() options = { "basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10, 'scf_type': 'direct' } sf_opts = {"NUM_ROOTS": 4} expected = [ -108.779860044370, -108.717563861440, -108.717563861440, -108.711324264599 ] wfn = sf_ip_ea.fock_ci(1, 1, n2_3, conf_space="", ref_opts=options, sf_opts=sf_opts) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_2(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() expected = [-108.845616548841292, -108.779860044401957, -108.717563861488429, -108.717563861488415] options = {"basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10} wfn = sf_ip_ea.fock_ci( 2, 2, n2_3, conf_space="", ref_opts=options, sf_opts={'NUM_ROOTS': 6} ) for i, exp in enumerate(expected): assert abs(wfn.e[i] - exp) < threshold
def test_1(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() expected = [-108.774549178387815, -108.771464507398591, -108.766379708729502, -108.672439123596263] options = {"basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10} wfn = sf_ip_ea.fock_ci( 2, 2, n2_7, conf_space="", ref_opts=options, sf_opts={'NUM_ROOTS': 4} ) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_1(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() options = {"basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10} expected = [-108.600832070120390, -108.592328021131834, -108.589663624526210, -108.589663624526196] wfn = sf_ip_ea.fock_ci( 1, 2, n2_7, conf_space="", ref_opts=options, sf_opts={'NUM_ROOTS': 4} ) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_3(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() expected = [-149.594136747555211, -149.592058111435961] options = {"basis": "cc-pvdz", 'e_convergence': 1e-10, 'd_convergence': 1e-10} wfn = sf_ip_ea.fock_ci( 2, 2, o2, conf_space="", ref_opts=options, sf_opts={'NUM_ROOTS': 2} ) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_3(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() options = {"basis": "cc-pvdz", 'e_convergence': 1e-10, 'd_convergence': 1e-10, 'diag_method': 'rsp'} expected = [-149.578582948707009, -149.551809417080619] wfn = sf_ip_ea.fock_ci( 1, 2, o2, conf_space="p", ref_opts=options, sf_opts={'NUM_ROOTS': 2} ) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_2(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() options = {"basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10} expected = [-108.299904314302950, -108.247296829002906, -108.236785088491118, -108.236785088490976] wfn = sf_ip_ea.fock_ci( 1, 0, n2_3, conf_space="h", ref_opts=options, sf_opts={'NUM_ROOTS': 8} ) for i, exp in enumerate(expected): assert abs(exp - wfn.e[i]) < threshold
def test_2(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() options = {"basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10, 'calc_s_squared': True, 'scf_type': 'pk'} expected = [-108.230235021686696, -108.230235021686696, -108.042026971032641, -108.042026971032641] wfn = sf_ip_ea.fock_ci( 1, 0, n2_3, conf_space="", ref_opts=options, sf_opts={'NUM_ROOTS': 4} ) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_1(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() options = {"basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10} expected = [-108.607407879403027, -108.570261189159140, -108.570261189158586, -108.537213794308300] wfn = sf_ip_ea.fock_ci( 0, 1, n2_7, conf_space="h", ref_opts=options, sf_opts={'NUM_ROOTS': 4} ) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_1(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() options = {"basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10} expected = [-108.257015341635110, -108.220329170163453, -108.220329170162785, -108.199753179193195] wfn = sf_ip_ea.fock_ci( 1, 0, n2_7, conf_space="h", ref_opts=options, sf_opts={'NUM_ROOTS': 4} ) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_1(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() options = {"basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10} expected = [-108.702150563660652, -108.694275589992642, -108.690906433444567, -108.690906433441370] wfn = sf_ip_ea.fock_ci( 1, 2, n2_7, conf_space="p", ref_opts=options, sf_opts={'NUM_ROOTS': 4} ) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_1(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() options = {"basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10} expected = [-108.250639578975210, -108.216113001125137, -108.216113001125137, -108.194918023564696] wfn = sf_ip_ea.fock_ci( 1, 0, n2_7, conf_space="", ref_opts=options, sf_opts={'NUM_ROOTS': 4} ) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_3(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() options = {"basis": "cc-pvdz", 'e_convergence': 1e-10, 'd_convergence': 1e-10, 'diag_method': 'rsp'} expected = [-149.083861036267706, -149.083861036267706] wfn = sf_ip_ea.fock_ci( 1, 0, o2, conf_space="", ref_opts=options, sf_opts={'NUM_ROOTS': 2} ) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_3(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() options = {"basis": "cc-pvdz", 'e_convergence': 1e-10, 'd_convergence': 1e-10, 'diag_method': 'rsp', 'scf_type': 'df', 'scf_type': 'direct'} expected = [-149.609461120738757, -149.561899036996437] sf_opts = {"NUM_ROOTS": 2, 'INTEGRAL_TYPE': 'DF'} wfn = sf_ip_ea.fock_ci(1, 1, o2, conf_space="", ref_opts=options, sf_opts=sf_opts) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_1(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() options = {"basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10, 'scf_type': 'direct'} sf_opts = {"NUM_ROOTS": 4, 'INTEGRAL_TYPE': 'DF'} expected = [-108.771464507401, -108.766379708730, -108.672439123601, -108.667055270021] wfn = sf_ip_ea.fock_ci(1, 1, n2_7, conf_space="", ref_opts = options, sf_opts=sf_opts) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_3(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() options = { "basis": "cc-pvdz", 'e_convergence': 1e-10, 'd_convergence': 1e-10 } expected = [-149.207583364661616, -149.171950340935524] wfn = sf_ip_ea.fock_ci(2, 1, o2, conf_space="h", ref_opts=options, sf_opts={'NUM_ROOTS': 2}) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_3(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() expected = [-149.609461120738501, -149.562132340061027] options = { "basis": "cc-pvdz", 'e_convergence': 1e-10, 'd_convergence': 1e-10, 'diag_method': 'rsp' } wfn = sf_ip_ea.fock_ci(1, 1, o2, conf_space="p", ref_opts=options, sf_opts={'NUM_ROOTS': 2}) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_1(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() options = { "basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10 } expected = [ -108.702150564183071, -108.671498149899762, -108.671498149899747, -108.637557014379681 ] wfn = sf_ip_ea.fock_ci(0, 1, n2_7, conf_space="p", ref_opts=options, sf_opts={'NUM_ROOTS': 4}) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_2(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() options = { "basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10 } expected = [ -108.344924167067447, -108.310124617612658, -108.310124617612630, -108.299904314118322 ] wfn = sf_ip_ea.fock_ci(2, 1, n2_3, conf_space="h", ref_opts=options, sf_opts={'NUM_ROOTS': 4}) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_1(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() options = { "basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10 } expected = [ -108.257015341634414, -108.250447679154192, -108.231958280565408, -108.231958280565280 ] wfn = sf_ip_ea.fock_ci(2, 1, n2_7, conf_space="h", ref_opts=options, sf_opts={'NUM_ROOTS': 4}) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_2(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() expected = [ -108.779860044369755, -108.717563861440979, -108.717563861440254, -108.711324264599568 ] options = { "basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10 } wfn = sf_ip_ea.fock_ci(1, 1, n2_3, conf_space="h", ref_opts=options, sf_opts={'NUM_ROOTS': 4}) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_2(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() expected = [ -108.787240209836739, -108.729125830987144, -108.729125830987130, -108.711324264599156 ] options = { "basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10 } wfn = sf_ip_ea.fock_ci(1, 1, n2_3, conf_space="p", ref_opts=options, sf_opts={'NUM_ROOTS': 4}) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_1(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() expected = [ -108.773240258070189, -108.766379708729545, -108.677933383504808, -108.671261012421127 ] options = { "basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10 } wfn = sf_ip_ea.fock_ci(1, 1, n2_7, conf_space="p", ref_opts=options, sf_opts={'NUM_ROOTS': 4}) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_1(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() expected = [ -108.773794540919084, -108.766379708728593, -108.678161601827213, -108.671575459342051 ] options = { "basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10 } wfn = sf_ip_ea.fock_ci(1, 1, n2_7, conf_space="h,p", ref_opts=options, sf_opts={'NUM_ROOTS': 4}) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_1(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() options = { "basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10 } expected = [ -108.600832070120418, -108.566664526889454, -108.566664526889440, -108.533875094978811 ] wfn = sf_ip_ea.fock_ci(0, 1, n2_7, conf_space="", ref_opts=options, sf_opts={'NUM_ROOTS': 4}) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold
def test_1(): psi4.core.clean() psi4.core.clean_options() psi4.core.clean_variables() expected = [ -108.772041695321150, -108.766379708730256, -108.672644300797543, -108.667380820551372 ] options = { "basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10 } wfn = sf_ip_ea.fock_ci(1, 1, n2_7, conf_space="h", ref_opts=options, sf_opts={'NUM_ROOTS': 4}) for i, true in enumerate(wfn.e): assert abs(true - expected[i]) < threshold