def valid_assert(dip_helper, grad_helper, resource_path):
from pkg_resources import resource_filename
from pyxdh.Utilities import FormchkInterface
dipderiv_config = {"deriv_A": dip_helper, "deriv_B": grad_helper}
helper = DipDerivSCF(dipderiv_config)
E_2 = helper.E_2
formchk = FormchkInterface(resource_filename("pyxdh", resource_path))
assert (np.allclose(E_2.T, formchk.dipolederiv(), atol=1e-6,
rtol=1e-4))
def test_r_rhf_dipderiv(self):
scf_eng = scf.RHF(self.mol).run()
gradh = GradSCF({"scf_eng": scf_eng})
diph = DipoleSCF({"scf_eng": scf_eng})
ddh = DipDerivSCF({"deriv_A": diph, "deriv_B": gradh})
formchk = FormchkInterface(
resource_filename("pyxdh", "Validation/gaussian/NH3-HF-freq.fchk"))
# ASSERT: hessian - Gaussian
assert np.allclose(ddh.E_2.T,
formchk.dipolederiv(),
atol=5e-6,
rtol=2e-4)
def test_r_b3lyp_dipderiv(self):
scf_eng = dft.RKS(self.mol, xc="B3LYPg")
scf_eng.grids = self.grids
scf_eng.run()
gradh = GradSCF({"scf_eng": scf_eng, "cphf_grids": self.grids_cphf})
diph = DipoleSCF({"scf_eng": scf_eng, "cphf_grids": self.grids_cphf})
ddh = DipDerivSCF({"deriv_A": diph, "deriv_B": gradh})
formchk = FormchkInterface(
resource_filename("pyxdh",
"Validation/gaussian/NH3-B3LYP-freq.fchk"))
# ASSERT: hessian - Gaussian
assert np.allclose(ddh.E_2.T,
formchk.dipolederiv(),
atol=5e-6,
rtol=2e-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))
def test_r_xyg3_dipderiv(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)
diph = DipoleXDH(config)
ddh = DipDerivXDH({"deriv_A": diph, "deriv_B": gradh})
formchk = FormchkInterface(
resource_filename("pyxdh",
"Validation/gaussian/NH3-XYG3-freq.fchk"))
# ASSERT: hessian - Gaussian
np.allclose(ddh.E_2.T, formchk.dipolederiv(), atol=5e-6, rtol=2e-4)
def test_r_xygjos_dipderiv(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)
diph = DipoleXDH(config)
ddh = DipDerivXDH({"deriv_A": diph, "deriv_B": gradh})
formchk = FormchkInterface(
resource_filename("pyxdh",
"Validation/gaussian/NH3-XYGJOS-freq.fchk"))
# ASSERT: hessian - Gaussian
np.allclose(ddh.E_2.T, formchk.dipolederiv(), atol=5e-6, rtol=2e-4)