def test_XYG3_dipderiv(self):
from pkg_resources import resource_filename
from pyxdh.Utilities.test_molecules import Mol_H2O2
from pyxdh.DerivOnce import DipoleXDH, GradXDH
import pickle
H2O2_sc = Mol_H2O2(xc="B3LYPg")
H2O2_nc = Mol_H2O2(xc="0.8033*HF - 0.0140*LDA + 0.2107*B88, 0.6789*LYP")
grids_cphf = H2O2_sc.gen_grids(50, 194)
config = {
"scf_eng": H2O2_sc.gga_eng,
"nc_eng": H2O2_nc.gga_eng,
"cc": 0.3211,
"cphf_grids": grids_cphf
}
dip_helper = DipoleXDH(config)
grad_helper = GradXDH(config)
config = {
"deriv_A": dip_helper,
"deriv_B": grad_helper,
}
helper = DipDerivXDH(config)
E_2 = helper.E_2
with open(resource_filename("pyxdh", "Validation/numerical_deriv/xdh_dipderiv_xyg3.dat"), "rb") as f:
ref_polar = pickle.load(f)["dipderiv"]
assert(np.allclose(E_2.T, ref_polar, atol=1e-6, rtol=1e-4))
def test_r_xygjos_grad(self):
scf_eng = dft.RKS(self.mol, xc="B3LYPg"); scf_eng.grids = self.grids; scf_eng.run()
nc_eng = dft.RKS(self.mol, xc="0.7731*HF + 0.2269*LDA, 0.2309*VWN3 + 0.2754*LYP"); nc_eng.grids = self.grids
config = {"scf_eng": scf_eng, "nc_eng": nc_eng, "cc": 0.4364, "ss": 0., "cphf_grids": self.grids_cphf}
gradh = GradXDH(config)
formchk = FormchkInterface(resource_filename("pyxdh", "Validation/gaussian/NH3-XYGJOS-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=5e-6, rtol=1e-4)
def test_r_xyg3_grad(self):
scf_eng = dft.RKS(self.mol, xc="B3LYPg"); scf_eng.grids = self.grids; scf_eng.run()
nc_eng = dft.RKS(self.mol, xc="0.8033*HF - 0.0140*LDA + 0.2107*B88, 0.6789*LYP"); nc_eng.grids = self.grids
config = {"scf_eng": scf_eng, "nc_eng": nc_eng, "cc": 0.3211, "cphf_grids": self.grids_cphf}
gradh = GradXDH(config)
formchk = FormchkInterface(resource_filename("pyxdh", "Validation/gaussian/NH3-XYG3-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=5e-6, rtol=1e-4)
def mol_to_grad_helper(mol):
print("Processing...")
H2O2_sc = Mol_H2O2(mol=mol, xc="B3LYPg")
H2O2_nc = Mol_H2O2(mol=mol, xc="0.8033*HF - 0.0140*LDA + 0.2107*B88, 0.6789*LYP")
config = {
"scf_eng": H2O2_sc.gga_eng,
"nc_eng": H2O2_nc.gga_eng,
"cc": 0.3211
}
helper = GradXDH(config)
return helper
def test_r_xyg3_hess(self):
scf_eng = dft.RKS(self.mol, xc="B3LYPg")
scf_eng.grids = self.grids
scf_eng.run()
nc_eng = dft.RKS(self.mol,
xc="0.8033*HF - 0.0140*LDA + 0.2107*B88, 0.6789*LYP")
nc_eng.grids = self.grids
config = {
"scf_eng": scf_eng,
"nc_eng": nc_eng,
"cc": 0.3211,
"cphf_grids": self.grids_cphf
}
gradh = GradXDH(config)
hessh = HessXDH({"deriv_A": gradh})
formchk = FormchkInterface(
resource_filename("pyxdh",
"Validation/gaussian/NH3-XYG3-freq.fchk"))
# ASSERT: hessian - Gaussian
np.allclose(hessh.E_2, formchk.hessian(), atol=2e-5, rtol=2e-4)
def test_r_xygjos_hess(self):
scf_eng = dft.RKS(self.mol, xc="B3LYPg")
scf_eng.grids = self.grids
scf_eng.run()
nc_eng = dft.RKS(self.mol,
xc="0.7731*HF + 0.2269*LDA, 0.2309*VWN3 + 0.2754*LYP")
nc_eng.grids = self.grids
config = {
"scf_eng": scf_eng,
"nc_eng": nc_eng,
"cc": 0.4364,
"ss": 0.,
"cphf_grids": self.grids_cphf
}
gradh = GradXDH(config)
hessh = HessXDH({"deriv_A": gradh})
formchk = FormchkInterface(
resource_filename("pyxdh",
"Validation/gaussian/NH3-XYGJOS-freq.fchk"))
# ASSERT: hessian - Gaussian
np.allclose(hessh.E_2, formchk.hessian(), atol=2e-5, rtol=2e-4)