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))