def test_B2PLYP_polar(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
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)
config = {"deriv_A": dip_helper, "deriv_B": dip_helper}
helper = PolarMP2(config)
E_2 = helper.E_2
formchk = FormchkInterface(
resource_filename("pyxdh",
"Validation/gaussian/H2O2-B2PLYP-freq.fchk"))
assert (np.allclose(-E_2,
formchk.polarizability(),
atol=1e-6,
rtol=1e-4))
def test_MP2_polar(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
H2O2 = Mol_H2O2()
config = {"scf_eng": H2O2.hf_eng}
dip_helper = DipoleMP2(config)
config = {
"deriv_A": dip_helper,
"deriv_B": dip_helper,
}
helper = PolarMP2(config)
E_2 = helper.E_2
formchk = FormchkInterface(
resource_filename("pyxdh",
"Validation/gaussian/H2O2-MP2-freq.fchk"))
assert (np.allclose(-E_2,
formchk.polarizability(),
atol=1e-6,
rtol=1e-4))
def test_r_mp2_dipole(self):
scf_eng = scf.RHF(self.mol).run()
diph = DipoleMP2({"scf_eng": scf_eng})
formchk = FormchkInterface(
resource_filename("pyxdh",
"Validation/gaussian/NH3-MP2-freq.fchk"))
# ASSERT: dipole - Gaussian
assert np.allclose(diph.E_1, formchk.dipole(), atol=1e-6, rtol=1e-4)
def test_r_mp2_polar(self):
scf_eng = scf.RHF(self.mol).run()
diph = DipoleMP2({"scf_eng": scf_eng})
polh = PolarMP2({"deriv_A": diph})
formchk = FormchkInterface(
resource_filename("pyxdh",
"Validation/gaussian/NH3-MP2-freq.fchk"))
# ASSERT: polar - Gaussian
assert np.allclose(-polh.E_2,
formchk.polarizability(),
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_b2plyp_dipole(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()
diph = DipoleMP2({
"scf_eng": scf_eng,
"cc": 0.27,
"cphf_grids": self.grids_cphf
})
formchk = FormchkInterface(
resource_filename("pyxdh",
"Validation/gaussian/NH3-B2PLYP-freq.fchk"))
# ASSERT: dipole - Gaussian
assert np.allclose(diph.E_1, formchk.dipole(), 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))