def test_B2PLYP_hess(self):
from pkg_resources import resource_filename
from pyxdhalpha.Utilities.test_molecules import Mol_H2O2
from pyxdhalpha.Utilities import FormchkInterface
from pyxdhalpha.DerivOnce import GradMP2
import pickle
H2O2 = Mol_H2O2(xc="0.53*HF + 0.47*B88, 0.73*LYP")
config = {"scf_eng": H2O2.gga_eng, "cc": 0.27}
grad_helper = GradMP2(config)
config = {
"deriv_A": grad_helper,
"deriv_B": grad_helper,
}
helper = HessMP2(config)
E_2 = helper.E_2
formchk = FormchkInterface(
resource_filename("pyxdhalpha",
"Validation/gaussian/H2O2-B2PLYP-freq.fchk"))
assert (np.allclose(E_2, formchk.hessian(), atol=1e-5, rtol=1e-4))
with open(
resource_filename(
"pyxdhalpha",
"Validation/numerical_deriv/mp2_hessian_b2plyp.dat"),
"rb") as f:
ref_hess = pickle.load(f)["hess"]
assert (np.allclose(E_2, ref_hess, atol=1e-6, rtol=1e-4))
def test_MP2_hess(self):
from pkg_resources import resource_filename
from pyxdhalpha.Utilities.test_molecules import Mol_H2O2
from pyxdhalpha.Utilities import FormchkInterface
from pyxdhalpha.DerivOnce import GradMP2
H2O2 = Mol_H2O2()
config = {
"scf_eng": H2O2.hf_eng,
"rotation": True,
}
grad_helper = GradMP2(config)
config = {
"deriv_A": grad_helper,
"deriv_B": grad_helper,
}
helper = HessMP2(config)
E_2 = helper.E_2
formchk = FormchkInterface(
resource_filename("pyxdhalpha",
"Validation/gaussian/H2O2-MP2-freq.fchk"))
assert (np.allclose(E_2, formchk.hessian(), atol=1e-6, rtol=1e-4))