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 valid_assert(config, resource_path):
from pkg_resources import resource_filename
from pyxdh.Utilities import FormchkInterface
helper = DipoleSCF(config)
assert (np.allclose(helper.E_1, helper.scf_eng.dip_moment(unit="A.U."), atol=1e-6, rtol=1e-4))
formchk = FormchkInterface(resource_filename("pyxdh", resource_path))
assert (np.allclose(helper.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_u_uhf_dipole(self):
scf_eng = scf.UHF(self.mol)
scf_eng.conv_tol_grad = 1e-10
scf_eng.max_cycle = 128
scf_eng.run()
diph = DipoleUSCF({"scf_eng": scf_eng})
formchk = FormchkInterface(
resource_filename("pyxdh", "Validation/gaussian/CH3-HF-freq.fchk"))
# ASSERT: dipole - Gaussian
assert np.allclose(diph.E_1, formchk.dipole(), atol=1e-6, rtol=1e-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_B2PLYP_dipole(self):
from pkg_resources import resource_filename
from pyxdh.Utilities.test_molecules import Mol_H2O2
from pyxdh.Utilities import FormchkInterface
H2O2 = Mol_H2O2(xc="0.53*HF + 0.47*B88, 0.73*LYP")
config = {"scf_eng": H2O2.gga_eng, "cc": 0.27}
helper = DipoleMP2(config)
formchk = FormchkInterface(
resource_filename("pyxdh",
"Validation/gaussian/H2O2-B2PLYP-freq.fchk"))
assert (np.allclose(helper.E_1, formchk.dipole(), atol=1e-6,
rtol=1e-4))
def test_MP2_dipole(self):
from pkg_resources import resource_filename
from pyxdh.Utilities.test_molecules import Mol_H2O2
from pyxdh.Utilities import FormchkInterface
H2O2 = Mol_H2O2()
config = {"scf_eng": H2O2.hf_eng}
helper = DipoleMP2(config)
formchk = FormchkInterface(
resource_filename("pyxdh",
"Validation/gaussian/H2O2-MP2-freq.fchk"))
assert (np.allclose(helper.E_1, formchk.dipole(), atol=1e-6,
rtol=1e-4))
def test_r_xyg3_dipole(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
}
diph = DipoleXDH(config)
formchk = FormchkInterface(
resource_filename("pyxdh",
"Validation/gaussian/NH3-XYG3-freq.fchk"))
# ASSERT: grad - Gaussian
assert np.allclose(diph.E_1, formchk.dipole(), atol=1e-6, rtol=1e-4)
def test_r_xygjos_dipole(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
}
diph = DipoleXDH(config)
formchk = FormchkInterface(
resource_filename("pyxdh",
"Validation/gaussian/NH3-XYGJOS-freq.fchk"))
# ASSERT: grad - Gaussian
assert np.allclose(diph.E_1, formchk.dipole(), atol=1e-6, rtol=1e-4)
def test_XYG3_dipole(self):
from pkg_resources import resource_filename
from pyxdh.Utilities.test_molecules import Mol_H2O2
from pyxdh.Utilities import FormchkInterface
H2O2_sc = Mol_H2O2(xc="B3LYPg")
H2O2_nc = Mol_H2O2(
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
}
dmh = DipoleXDH(config)
formchk = FormchkInterface(
resource_filename("pyxdh",
"Validation/gaussian/H2O2-XYG3-force.fchk"))
assert (np.allclose(dmh.E_1, formchk.dipole(), atol=1e-6, rtol=1e-4))
def valid_assert(helper, resource_path):
from pkg_resources import resource_filename
from pyxdh.Utilities import FormchkInterface
formchk = FormchkInterface(resource_filename("pyxdh", resource_path))
assert (np.allclose(helper.E_1, formchk.dipole(), atol=1e-6,
rtol=1e-4))