def test_restricted_TDA_singlet_df(): "Build out the full CIS/TDA hamiltonian (A) col by col with the product engine" h2o = psi4.geometry(""" O H 1 0.96 H 1 0.96 2 104.5 """) psi4.set_options({"scf_type": "df", 'save_jk': True}) e, wfn = psi4.energy("hf/cc-pvdz", molecule=h2o, return_wfn=True) A_blocks, B_blocks = build_RHF_AB_singlet_df(wfn) eng = TDRSCFEngine(wfn, ptype='tda', triplet=False) vir_dim = wfn.nmopi() - wfn.doccpi() for hia, A_block in enumerate(A_blocks): ID = [] # Construct a matrix for each (O, V) pair with hia symmetry. for hi in range(wfn.nirrep()): for i in range(wfn.Ca_subset("SO", "OCC").coldim()[hi]): for a in range(wfn.Ca_subset("SO", "VIR").coldim()[hi ^ hia]): matrix = psi4.core.Matrix("Test Matrix", wfn.doccpi(), vir_dim, hia) matrix.set(hi, i, a, 1) ID.append(matrix) x = eng.compute_products(ID)[0][0] # Assemble the A values as a single (ia, jb) matrix, all possible ia and jb of symmetry hia. A_test = np.column_stack([ np.concatenate([y.flatten() for y in x.to_array()]) for x in eng.compute_products(ID)[0] ]) assert compare_arrays(A_block, A_test, 8, "DF-RHF Ax C2v products")
def test_RU_TDA_C1(): h2o = psi4.geometry("""0 1 O 0.000000 0.000000 0.135446 H -0.000000 0.866812 -0.541782 H -0.000000 -0.866812 -0.541782 symmetry c1 no_reorient no_com """) psi4.set_options({"scf_type": "pk", 'save_jk': True}) e, wfn = psi4.energy("hf/sto-3g", molecule=h2o, return_wfn=True) A_ref, _ = build_UHF_AB_C1(wfn) ni, na, _, _ = A_ref['IAJB'].shape nia = ni * na A_sing_ref = A_ref['IAJB'] + A_ref['IAjb'] A_sing_ref = A_sing_ref.reshape(nia, nia) A_trip_ref = A_ref['IAJB'] - A_ref['IAjb'] A_trip_ref = A_trip_ref.reshape(nia, nia) sing_vals, _ = np.linalg.eigh(A_sing_ref) trip_vals, _ = np.linalg.eigh(A_trip_ref) trip_eng = TDRSCFEngine(wfn, ptype='tda', triplet=True) sing_eng = TDRSCFEngine(wfn, ptype='tda', triplet=False) ID = [ psi4.core.Matrix.from_array(v.reshape((ni, na))) for v in tuple(np.eye(nia).T) ] psi4.core.print_out("\nA sing:\n" + str(A_sing_ref) + "\n\n") psi4.core.print_out("\nA trip:\n" + str(A_trip_ref) + "\n\n") A_trip_test = np.column_stack( [x.to_array().flatten() for x in trip_eng.compute_products(ID)[0]]) assert compare_arrays(A_trip_ref, A_trip_test, 8, "Triplet Ax C1 products") A_sing_test = np.column_stack( [x.to_array().flatten() for x in sing_eng.compute_products(ID)[0]]) assert compare_arrays(A_sing_ref, A_sing_test, 8, "Singlet Ax C1 products") sing_vals_2, _ = np.linalg.eigh(A_sing_test) trip_vals_2, _ = np.linalg.eigh(A_trip_test) psi4.core.print_out("\n\n SINGLET EIGENVALUES\n") for x, y in zip(sing_vals, sing_vals_2): psi4.core.print_out("{:10.6f} {:10.6f}\n".format(x, y)) # assert compare_values(x, y, 4, "Singlet ROOT") psi4.core.print_out("\n\n Triplet EIGENVALUES\n") for x, y in zip(trip_vals, trip_vals_2): psi4.core.print_out("{:10.6f} {:10.6f}\n".format(x, y)) # assert compare_values(x, y, 4, "Triplet Root") for x, y in zip(sing_vals, sing_vals_2): assert compare_values(x, y, 4, "Singlet ROOT") for x, y in zip(trip_vals, trip_vals_2): assert compare_values(x, y, 4, "Triplet Root")
def test_restricted_RPA_triplet_c1(): "Build out the full CIS/TDA hamiltonian (A) col by col with the product engine" h2o = psi4.geometry(""" O H 1 0.96 H 1 0.96 2 104.5 symmetry c1 """) psi4.set_options({"scf_type": "pk", 'save_jk': True}) e, wfn = psi4.energy("hf/cc-pvdz", molecule=h2o, return_wfn=True) A_ref, B_ref = build_RHF_AB_C1_triplet(wfn) ni, na, _, _ = A_ref.shape nia = ni * na A_ref = A_ref.reshape((nia, nia)) B_ref = B_ref.reshape((nia, nia)) P_ref = A_ref + B_ref M_ref = A_ref - B_ref # Build engine eng = TDRSCFEngine(wfn, ptype='rpa', triplet=True) # our "guess"" vectors ID = [psi4.core.Matrix.from_array(v.reshape((ni, na))) for v in tuple(np.eye(nia).T)] Px, Mx = eng.compute_products(ID)[:-1] P_test = np.column_stack([x.to_array().flatten() for x in Px]) assert compare_arrays(P_ref, P_test, 8, "RHF (A+B)x C1 products") M_test = np.column_stack([x.to_array().flatten() for x in Mx]) assert compare_arrays(M_ref, M_test, 8, "RHF (A-B)x C1 products")
def test_RU_TDA_C1(): h2o = psi4.geometry("""0 1 O 0.000000 0.000000 0.135446 H -0.000000 0.866812 -0.541782 H -0.000000 -0.866812 -0.541782 symmetry c1 no_reorient no_com """) psi4.set_options({"scf_type": "pk", 'save_jk': True}) e, wfn = psi4.energy("hf/sto-3g", molecule=h2o, return_wfn=True) A_ref, _ = build_UHF_AB_C1(wfn) ni, na, _, _ = A_ref['IAJB'].shape nia = ni * na A_sing_ref = A_ref['IAJB'] + A_ref['IAjb'] A_sing_ref = A_sing_ref.reshape(nia, nia) A_trip_ref = A_ref['IAJB'] - A_ref['IAjb'] A_trip_ref = A_trip_ref.reshape(nia, nia) sing_vals, _ = np.linalg.eigh(A_sing_ref) trip_vals, _ = np.linalg.eigh(A_trip_ref) trip_eng = TDRSCFEngine(wfn, ptype='tda', triplet=True) sing_eng = TDRSCFEngine(wfn, ptype='tda', triplet=False) ID = [psi4.core.Matrix.from_array(v.reshape((ni, na))) for v in tuple(np.eye(nia).T)] psi4.core.print_out("\nA sing:\n" + str(A_sing_ref) + "\n\n") psi4.core.print_out("\nA trip:\n" + str(A_trip_ref) + "\n\n") A_trip_test = np.column_stack([x.to_array().flatten() for x in trip_eng.compute_products(ID)[0]]) assert compare_arrays(A_trip_ref, A_trip_test, 8, "Triplet Ax C1 products") A_sing_test = np.column_stack([x.to_array().flatten() for x in sing_eng.compute_products(ID)[0]]) assert compare_arrays(A_sing_ref, A_sing_test, 8, "Singlet Ax C1 products") sing_vals_2, _ = np.linalg.eigh(A_sing_test) trip_vals_2, _ = np.linalg.eigh(A_trip_test) psi4.core.print_out("\n\n SINGLET EIGENVALUES\n") for x, y in zip(sing_vals, sing_vals_2): psi4.core.print_out("{:10.6f} {:10.6f}\n".format(x, y)) # assert compare_values(x, y, 4, "Singlet ROOT") psi4.core.print_out("\n\n Triplet EIGENVALUES\n") for x, y in zip(trip_vals, trip_vals_2): psi4.core.print_out("{:10.6f} {:10.6f}\n".format(x, y)) # assert compare_values(x, y, 4, "Triplet Root") for x, y in zip(sing_vals, sing_vals_2): assert compare_values(x, y, 4, "Singlet ROOT") for x, y in zip(trip_vals, trip_vals_2): assert compare_values(x, y, 4, "Triplet Root")
def test_restricted_TDA_singlet_df_c1(): "Build out the full CIS/TDA hamiltonian (A) col by col with the product engine" h2o = psi4.geometry(""" O H 1 0.96 H 1 0.96 2 104.5 symmetry c1 """) psi4.set_options({"scf_type": "df", 'save_jk': True}) e, wfn = psi4.energy("hf/cc-pvdz", molecule=h2o, return_wfn=True) A_ref, _ = build_RHF_AB_C1_singlet_df(wfn) ni, na, _, _ = A_ref.shape nia = ni * na A_ref = A_ref.reshape((nia, nia)) # Build engine eng = TDRSCFEngine(wfn, ptype='tda', triplet=False) # our "guess"" vectors ID = [psi4.core.Matrix.from_array(v.reshape((ni, na))) for v in tuple(np.eye(nia).T)] A_test = np.column_stack([x.to_array().flatten() for x in eng.compute_products(ID)[0]]) assert compare_arrays(A_ref, A_test, 8, "DF-RHF Ax C1 products")