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_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")