def test_nbody_dimer_gradient_1_0(mtd, kw):
mol = psi4.geometry(
"""
He 0 0 -5
--
He 0 0 5
units au
"""
)
plan = task_planner(
"gradient",
f"{mtd}/cc-pVDZ",
mol,
**kw,
bsse_type="cp",
findif_stencil_size=3,
findif_step_size=0.005 / math.sqrt(2 / 4.00260325413),
)
displacements = {
"0: -1": np.array([[0.0, 0.0, -5.0025], [0.0, 0.0, 5.0025]]),
"0: 1": np.array([[0.0, 0.0, -4.9975], [0.0, 0.0, 4.9975]]),
"reference": np.array([[0.0, 0.0, -5.0], [0.0, 0.0, 5.0]]),
}
nbody_displacements = {
"1_((2,), (2,))": {k: v[1] for k, v in displacements.items()},
"1_((1,), (1,))": {k: v[0] for k, v in displacements.items()},
"1_((1, 2), (1, 2))": displacements,
"1_((1,), (1, 2))": displacements,
"1_((2,), (1, 2))": displacements,
}
assert isinstance(plan, ManyBodyComputer)
assert len(plan.task_list) == 5
ghostiness = {
"1_((2,), (2,))": (["He"], [True]),
"1_((1,), (1,))": (["He"], [True]),
"1_((1, 2), (1, 2))": (["He", "He"], [True, True]),
"1_((1,), (1, 2))": (["He", "He"], [True, False]),
"1_((2,), (1, 2))": (["He", "He"], [False, True]),
}
for k2, plan2 in plan.task_list.items():
assert isinstance(plan2, FiniteDifferenceComputer)
assert plan2.basis == "cc-pvdz"
assert plan2.method == f"{mtd}"
assert plan2.driver == "gradient"
kmol = plan2.molecule.to_schema(dtype=2)
assert kmol["symbols"] == ghostiness[k2][0]
assert kmol["real"] == ghostiness[k2][1]
for k3, plan3 in plan2.task_list.items():
assert isinstance(plan3, AtomicComputer)
assert plan3.basis == "cc-pvdz"
assert plan3.method == f"{mtd}"
assert plan3.driver == "energy"
assert np.allclose(plan3.molecule.geometry().np, nbody_displacements[k2][k3])
def test_findif_2_1(kw, pts):
mol = psi4.geometry("H\nH 1 2.0\nunits au")
psi4.set_options({"E_CONVERGENCE": 6})
plan = task_planner(
"hessian",
"MP2/cc-pVDZ",
mol,
**kw,
dertype=1,
findif_stencil_size=3,
findif_step_size=0.005 / math.sqrt(2 / 1.00782503223),
)
displacements = {
"0: -1": np.array([[0.0, 0.0, -1.0025], [0.0, 0.0, 1.0025]]),
"0: 1": np.array([[0.0, 0.0, -0.9975], [0.0, 0.0, 0.9975]]),
"reference": np.array([[0.0, 0.0, -1.0], [0.0, 0.0, 1.0]]),
# below here for r_proj False
"1: -1": np.array([[-0.0025, 0.0, -1.0], [0.0025, 0.0, 1.0]]),
"2: -1": np.array([[0.0, -0.0025, -1.0], [0.0, 0.0025, 1.0]]),
}
assert isinstance(plan, FiniteDifferenceComputer)
assert len(plan.task_list) == pts
for k2, plan2 in plan.task_list.items():
assert isinstance(plan2, AtomicComputer)
assert plan2.basis == "cc-pvdz"
assert plan2.method == "mp2"
assert plan2.driver == "gradient"
assert np.allclose(plan2.molecule.geometry().np, displacements[k2])
assert plan2.keywords["SCF__D_CONVERGENCE"] == 1.0e-10
assert plan2.keywords["E_CONVERGENCE"] == 1.0e-6
def test_findif_1_0(mtd, kw):
mol = psi4.geometry("H\nH 1 2.0\nunits au")
plan = task_planner(
"gradient",
f"{mtd}/cc-pVDZ",
mol,
**kw,
findif_stencil_size=3,
findif_step_size=0.005 / math.sqrt(2 / 1.00782503223),
)
displacements = {
"0: -1": np.array([[0.0, 0.0, -1.0025], [0.0, 0.0, 1.0025]]),
"0: 1": np.array([[0.0, 0.0, -0.9975], [0.0, 0.0, 0.9975]]),
"reference": np.array([[0.0, 0.0, -1.0], [0.0, 0.0, 1.0]]),
}
assert isinstance(plan, FiniteDifferenceComputer)
assert len(plan.task_list) == 3
for k2, plan2 in plan.task_list.items():
assert isinstance(plan2, AtomicComputer)
assert plan2.basis == "cc-pvdz"
assert plan2.method == mtd
assert plan2.driver == "energy"
assert np.allclose(plan2.molecule.geometry().np, displacements[k2])
assert plan2.keywords["SCF__E_CONVERGENCE"] == 1.0e-10
assert plan2.keywords["SCF__D_CONVERGENCE"] == 1.0e-10
assert plan2.keywords["E_CONVERGENCE"] == 1.0e-8
def test_nbody_dimer_gradient():
mol = psi4.geometry(
"""
He 0 0 -5
--
He 0 0 5
units au"""
)
plan = task_planner("gradient", "MP2/cc-pVDZ", mol, bsse_type="cp")
ghostiness = {
"1_((2,), (2,))": (["He"], [True]),
"1_((1,), (1,))": (["He"], [True]),
"1_((1, 2), (1, 2))": (["He", "He"], [True, True]),
"1_((1,), (1, 2))": (["He", "He"], [True, False]),
"1_((2,), (1, 2))": (["He", "He"], [False, True]),
}
assert isinstance(plan, ManyBodyComputer)
assert len(plan.task_list) == 5
for k2, plan2 in plan.task_list.items():
assert isinstance(plan2, AtomicComputer)
assert plan2.basis == "cc-pvdz"
assert plan2.method == "mp2"
assert plan2.driver == "gradient"
kmol = plan2.molecule.to_schema(dtype=2)
assert kmol["symbols"] == ghostiness[k2][0]
assert kmol["real"] == ghostiness[k2][1]
def test_single_result_cbs_unpack():
mol = psi4.geometry("He")
plan = task_planner("energy", "MP2/cc-pVDZ", mol)
assert isinstance(plan, AtomicComputer)
assert plan.basis == "cc-pvdz"
assert plan.method == "mp2"
assert plan.driver == "energy"
def test_findif_1_1():
mol = psi4.geometry("H\nH 1 2.0\nunits au")
plan = task_planner("gradient", "MP2/cc-pVDZ", mol)
assert isinstance(plan, AtomicComputer)
assert plan.basis == "cc-pvdz"
assert plan.method == "mp2"
assert plan.driver == "gradient"
def test_single_result():
mol = psi4.geometry("He")
plan = task_planner("energy", "HF", mol, basis="sto-3G")
assert isinstance(plan, AtomicComputer)
assert plan.basis == "sto-3g"
assert plan.method == "hf"
assert plan.driver == "energy"
assert plan.keywords == {"function_kwargs": {}}
def test_cbs_extrapolation_gradient():
mol = psi4.geometry("He")
plan = task_planner("gradient", "MP2/cc-pV[D,T]Z", mol)
assert isinstance(plan, CompositeComputer)
assert len(plan.task_list) == 4
for ires, plan2 in enumerate(plan.task_list):
assert isinstance(plan2, AtomicComputer)
assert plan2.basis == ["cc-pvtz", "cc-pvdz", "cc-pvtz", "cc-pvdz"][ires]
assert plan2.method == ["hf", "mp2", "mp2", "hf"][ires]
assert plan2.driver == "gradient"
def test_cbs_extrapolation_delta():
mol = psi4.geometry("He")
plan = task_planner("energy", "MP2/cc-pV[D,T]Z + D:ccsd(t)/cc-pv[tq]z", mol)
assert isinstance(plan, CompositeComputer)
assert len(plan.task_list) == 3
for i2, plan2 in enumerate(plan.task_list):
assert isinstance(plan2, AtomicComputer)
assert plan2.basis == ["cc-pvdz", "cc-pvtz", "cc-pvqz"][i2]
assert plan2.method == ["mp2", "ccsd(t)", "ccsd(t)"][i2]
assert plan2.driver == "energy"
def test_nbody_dimer_cbs_gradient():
mol = psi4.geometry(
"""
He 0 0 -5
--
He 0 0 5
units au"""
)
plan = task_planner("gradient", "MP2/cc-pV[D,T]Z", mol, bsse_type="cp")
assert isinstance(plan, ManyBodyComputer)
assert len(plan.task_list) == 5
for k2, plan2 in plan.task_list.items():
assert isinstance(plan2, CompositeComputer)
assert len(plan2.task_list) == 4
for i3, plan3 in enumerate(plan2.task_list):
assert isinstance(plan3, AtomicComputer)
assert plan3.basis == ["cc-pvtz", "cc-pvdz", "cc-pvtz", "cc-pvdz"][i3]
assert plan3.method == ["hf", "mp2", "mp2", "hf"][i3]
assert plan3.driver == "gradient"
def test_cbs_extrapolation_gradient_1_0(mtd, kw):
mol = psi4.geometry("H\nH 1 2.0\nunits au")
plan = task_planner(
"gradient",
f"{mtd}/cc-pV[D,T]Z",
mol,
**kw,
findif_stencil_size=3,
findif_step_size=0.005 / math.sqrt(2 / 1.00782503223),
findif_verbose=4,
)
assert isinstance(plan, FiniteDifferenceComputer)
assert len(plan.task_list) == 3
for key, plan2 in plan.task_list.items():
assert isinstance(plan2, CompositeComputer)
assert len(plan2.task_list) == 2
for ires, plan3 in enumerate(plan2.task_list):
assert isinstance(plan3, AtomicComputer)
assert plan3.basis == ["cc-pvdz", "cc-pvtz"][ires]
assert plan3.method == mtd
assert plan3.driver == "energy"