def test__gradient():
""" test the gradient pipeline
"""
basis = 'sto-3g'
geo = (('O', (0.0, 0.0, -0.110)), ('H', (0.0, -1.635, 0.876)),
('H', (-0.0, 1.635, 0.876)))
mult_vals = [1, 2]
charge_vals = [0, 1]
for prog in elstruct.writer.gradient_programs():
methods = list(elstruct.program_nondft_methods(prog))
dft_methods = list(elstruct.program_dft_methods(prog))
if dft_methods:
methods.append(numpy.random.choice(dft_methods))
for method in methods:
for mult, charge in zip(mult_vals, charge_vals):
for orb_type in (elstruct.program_method_orbital_types(
prog, method, singlet=(mult == 1))):
vals = _test_pipeline(
script_str=SCRIPT_DCT[prog],
writer=elstruct.writer.gradient,
readers=(
elstruct.reader.energy,
elstruct.reader.gradient,
),
args=(prog, geo, charge, mult, method, basis),
kwargs={'orb_type': orb_type},
)
# Print the value for Psi4 since it was run and read
if prog == elstruct.par.Program.PSI4:
print('grad\n', vals)
def test__hessian():
""" test the hessian pipeline
"""
basis = 'sto-3g'
geom = (('O', (0.0, 0.0, -0.110)), ('H', (0.0, -1.635, 0.876)),
('H', (-0.0, 1.635, 0.876)))
mult_vals = [1, 2]
charge_vals = [0, 1]
for prog in elstruct.writer.hessian_programs():
methods = list(elstruct.program_nondft_methods(prog))
dft_methods = list(elstruct.program_dft_methods(prog))
if dft_methods:
methods.append(numpy.random.choice(dft_methods))
for method in methods:
for mult, charge in zip(mult_vals, charge_vals):
for orb_type in (elstruct.program_method_orbital_types(
prog, method, singlet=(mult == 1))):
vals = _test_pipeline(
script_str=SCRIPT_DCT[prog],
writer=elstruct.writer.hessian,
readers=(
elstruct.reader.energy_(prog, method),
elstruct.reader.hessian_(prog),
),
args=(geom, charge, mult, method, basis, prog),
kwargs={'orb_type': orb_type},
)
print(vals)
def test__energy():
""" test the energy pipeline
"""
basis = '6-31g'
geo = (('O', (0.0, 0.0, -0.110)), ('H', (0.0, -1.635, 0.876)),
('H', (-0.0, 1.635, 0.876)))
mult_vals = [1, 2]
charge_vals = [0, 1]
for prog in elstruct.writer.programs():
print(prog)
for method in elstruct.program_methods(prog):
print(method)
for mult, charge in zip(mult_vals, charge_vals):
for orb_type in (elstruct.program_method_orbital_types(
prog, method, singlet=(mult == 1))):
vals = _test_pipeline(
script_str=SCRIPT_DCT[prog],
writer=elstruct.writer.energy,
readers=(elstruct.reader.energy, ),
args=(prog, geo, charge, mult, method, basis),
kwargs={'orb_type': orb_type},
error=elstruct.Error.SCF_NOCONV,
error_kwargs={
'scf_options': [
elstruct.option.specify(
elstruct.Option.Scf.MAXITER_, 2)
]
},
)
# Print the value for Psi4 since it was run and read
if prog == elstruct.par.Program.PSI4:
print('ene\n', vals)
def test__energy():
""" test the energy pipeline
"""
basis = '6-31g'
geom = (('O', (0.0, 0.0, -0.110)), ('H', (0.0, -1.635, 0.876)),
('H', (-0.0, 1.635, 0.876)))
mult_vals = [1, 2]
charge_vals = [0, 1]
for prog in elstruct.writer.programs():
for method in elstruct.program_methods(prog):
for mult, charge in zip(mult_vals, charge_vals):
for orb_type in (elstruct.program_method_orbital_types(
prog, method, singlet=(mult == 1))):
vals = _test_pipeline(
script_str=SCRIPT_DCT[prog],
writer=elstruct.writer.energy,
readers=(elstruct.reader.energy_(prog, method), ),
args=(geom, charge, mult, method, basis, prog),
kwargs={'orb_type': orb_type},
error=elstruct.Error.SCF_NOCONV,
error_kwargs={
'scf_options': [
elstruct.option.specify(
elstruct.Option.Scf.MAXITER_, 2)
]
},
)
print(vals)