def test_SCF_dipderiv(self):
from pyxdh.Utilities.test_molecules import Mol_H2O2
from pyxdh.DerivOnce import DipoleSCF, GradSCF
# HF
H2O2 = Mol_H2O2()
dip_deriv = DipoleSCF({"scf_eng": H2O2.hf_eng, "cphf_tol": 1e-10})
grad_deriv = GradSCF({"scf_eng": H2O2.hf_eng, "cphf_tol": 1e-10})
self.valid_assert(dip_deriv, grad_deriv,
"Validation/gaussian/H2O2-HF-freq.fchk")
# B3LYP
H2O2 = Mol_H2O2()
grids_cphf = H2O2.gen_grids(50, 194)
dip_deriv = DipoleSCF({
"scf_eng": H2O2.gga_eng,
"cphf_grids": grids_cphf,
"cphf_tol": 1e-10
})
grad_deriv = GradSCF({
"scf_eng": H2O2.gga_eng,
"cphf_grids": grids_cphf,
"cphf_tol": 1e-10
})
self.valid_assert(dip_deriv, grad_deriv,
"Validation/gaussian/H2O2-B3LYP-freq.fchk")
def test_r_rhf_dipole(self):
scf_eng = scf.RHF(self.mol).run()
diph = DipoleSCF({"scf_eng": scf_eng})
formchk = FormchkInterface(
resource_filename("pyxdh", "Validation/gaussian/NH3-HF-freq.fchk"))
# ASSERT: dipole - Gaussian
assert np.allclose(diph.E_1, formchk.dipole(), atol=1e-6, rtol=1e-4)
def test_r_b3lyp_dipole(self):
scf_eng = dft.RKS(self.mol, xc="B3LYPg")
scf_eng.grids = self.grids
scf_eng.run()
diph = DipoleSCF({"scf_eng": scf_eng})
formchk = FormchkInterface(
resource_filename("pyxdh",
"Validation/gaussian/NH3-B3LYP-freq.fchk"))
# ASSERT: dipole - Gaussian
assert np.allclose(diph.E_1, formchk.dipole(), atol=1e-6, rtol=1e-4)
def test_r_rhf_polar(self):
scf_eng = scf.RHF(self.mol).run()
diph = DipoleSCF({"scf_eng": scf_eng})
polh = PolarSCF({"deriv_A": diph})
formchk = FormchkInterface(
resource_filename("pyxdh", "Validation/gaussian/NH3-HF-freq.fchk"))
# ASSERT: polar - Gaussian
assert np.allclose(-polh.E_2,
formchk.polarizability(),
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 valid_assert(dip_config, resource_path):
from pkg_resources import resource_filename
from pyxdh.Utilities import FormchkInterface
from pyxdh.DerivOnce import DipoleSCF
dip_helper = DipoleSCF(dip_config)
polar_config = {"deriv_A": dip_helper, "deriv_B": dip_helper}
helper = PolarSCF(polar_config)
E_2 = helper.E_2
formchk = FormchkInterface(resource_filename("pyxdh", resource_path))
assert (np.allclose(-E_2,
formchk.polarizability(),
atol=1e-6,
rtol=1e-4))
def test_r_b3lyp_polar(self):
scf_eng = dft.RKS(self.mol, xc="B3LYPg")
scf_eng.grids = self.grids
scf_eng.run()
diph = DipoleSCF({"scf_eng": scf_eng, "cphf_grids": self.grids_cphf})
polh = PolarSCF({"deriv_A": diph})
formchk = FormchkInterface(
resource_filename("pyxdh",
"Validation/gaussian/NH3-B3LYP-freq.fchk"))
# ASSERT: polar - Gaussian
assert np.allclose(-polh.E_2,
formchk.polarizability(),
atol=1e-6,
rtol=1e-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)