def test_B2PLYP_hess(self):
from pkg_resources import resource_filename
from pyxdh.Utilities.test_molecules import Mol_H2O2
from pyxdh.Utilities import FormchkInterface
from pyxdh.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("pyxdh",
"Validation/gaussian/H2O2-B2PLYP-freq.fchk"))
assert (np.allclose(E_2, formchk.hessian(), atol=1e-5, rtol=1e-4))
with open(
resource_filename(
"pyxdh",
"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 pyxdh.Utilities.test_molecules import Mol_H2O2
from pyxdh.Utilities import FormchkInterface
from pyxdh.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("pyxdh",
"Validation/gaussian/H2O2-MP2-freq.fchk"))
assert (np.allclose(E_2, formchk.hessian(), atol=1e-6, rtol=1e-4))
def test_r_b2plyp_grad(self):
scf_eng = dft.RKS(self.mol, xc="0.53*HF + 0.47*B88, 0.73*LYP"); scf_eng.grids = self.grids; scf_eng.run()
gradh = GradMP2({"scf_eng": scf_eng, "cc": 0.27, "cphf_grids": self.grids_cphf})
formchk = FormchkInterface(resource_filename("pyxdh", "Validation/gaussian/NH3-B2PLYP-freq.fchk"))
# ASSERT: energy - Gaussian
assert np.allclose(gradh.eng, formchk.total_energy())
# ASSERT: grad - Gaussian
assert np.allclose(gradh.E_1, formchk.grad(), atol=1e-6, rtol=1e-4)
def mol_to_grad_helper(mol):
print("Processing...")
H2O2 = Mol_H2O2(mol=mol, xc="0.53*HF + 0.47*B88, 0.73*LYP")
config = {
"scf_eng": H2O2.gga_eng,
"cc": 0.27
}
helper = GradMP2(config)
return helper
def test_r_mp2_hess(self):
scf_eng = scf.RHF(self.mol).run()
gradh = GradMP2({"scf_eng": scf_eng})
hessh = HessMP2({"deriv_A": gradh})
formchk = FormchkInterface(
resource_filename("pyxdh",
"Validation/gaussian/NH3-MP2-freq.fchk"))
# ASSERT: hessian - Gaussian
assert np.allclose(hessh.E_2, formchk.hessian(), atol=1e-6, rtol=1e-4)
def test_r_mp2_dipderiv(self):
scf_eng = scf.RHF(self.mol).run()
gradh = GradMP2({"scf_eng": scf_eng})
diph = DipoleMP2({"scf_eng": scf_eng})
ddh = DipDerivMP2({"deriv_A": diph, "deriv_B": gradh})
formchk = FormchkInterface(
resource_filename("pyxdh",
"Validation/gaussian/NH3-MP2-freq.fchk"))
# ASSERT: hessian - Gaussian
assert np.allclose(ddh.E_2.T,
formchk.dipolederiv(),
atol=5e-6,
rtol=2e-4)
def test_r_mp2_grad(self):
scf_eng = scf.RHF(self.mol).run()
mp2_eng = mp.MP2(scf_eng).run()
mp2_grad = mp2_eng.Gradients().run()
gradh = GradMP2({"scf_eng": scf_eng})
formchk = FormchkInterface(resource_filename("pyxdh", "Validation/gaussian/NH3-MP2-freq.fchk"))
# ASSERT: energy - Gaussian
assert np.allclose(gradh.eng, formchk.total_energy())
# ASSERT: energy - PySCF
assert np.allclose(gradh.eng, mp2_eng.e_tot)
# ASSERT: grad - Gaussian
assert np.allclose(gradh.E_1, formchk.grad(), atol=1e-6, rtol=1e-4)
# ASSERT: grad - PySCF
assert np.allclose(gradh.E_1, mp2_grad.de, atol=1e-6, rtol=1e-4)
def test_MP2_dipderiv(self):
from pkg_resources import resource_filename
from pyxdh.Utilities.test_molecules import Mol_H2O2
from pyxdh.Utilities import FormchkInterface
from pyxdh.DerivOnce import DipoleMP2, GradMP2
H2O2 = Mol_H2O2()
config = {"scf_eng": H2O2.hf_eng, "cphf_tol": 1e-10}
dip_helper = DipoleMP2(config)
grad_helper = GradMP2(config)
config = {"deriv_A": dip_helper, "deriv_B": grad_helper}
helper = DipDerivMP2(config)
E_2 = helper.E_2
formchk = FormchkInterface(resource_filename("pyxdh", "Validation/gaussian/H2O2-MP2-freq.fchk"))
assert(np.allclose(E_2.T, formchk.dipolederiv(), atol=1e-6, rtol=1e-4))
def test_B2PLYP_dipderiv(self):
from pkg_resources import resource_filename
from pyxdh.Utilities.test_molecules import Mol_H2O2
from pyxdh.Utilities import FormchkInterface
from pyxdh.DerivOnce import DipoleMP2, GradMP2
H2O2 = Mol_H2O2(xc="0.53*HF + 0.47*B88, 0.73*LYP")
grids_cphf = H2O2.gen_grids(50, 194)
config = {"scf_eng": H2O2.gga_eng, "cc": 0.27, "cphf_grids": grids_cphf}
dip_helper = DipoleMP2(config)
grad_helper = GradMP2(config)
config = {"deriv_A": dip_helper, "deriv_B": grad_helper}
helper = DipDerivMP2(config)
E_2 = helper.E_2
formchk = FormchkInterface(resource_filename("pyxdh", "Validation/gaussian/H2O2-B2PLYP-freq.fchk"))
assert(np.allclose(E_2.T, formchk.dipolederiv(), atol=1e-6, rtol=1e-4))