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_B3LYP_hess(self):
from pkg_resources import resource_filename
from pyxdh.Utilities.test_molecules import Mol_H2O2
from pyxdh.Utilities import FormchkInterface
from pyxdh.DerivOnce import GradSCF
H2O2 = Mol_H2O2()
grids_cphf = H2O2.gen_grids(50, 194)
config = {
"scf_eng": H2O2.gga_eng
}
grad_helper = GradSCF(config)
config = {
"deriv_A": grad_helper,
"deriv_B": grad_helper,
"cphf_grids": grids_cphf
}
helper = HessSCF(config)
E_2 = helper.E_2
formchk = FormchkInterface(resource_filename("pyxdh", "Validation/gaussian/H2O2-B3LYP-freq.fchk"))
assert(np.allclose(
E_2, formchk.hessian(),
atol=1e-5, rtol=1e-4
))
def _get_E_1(self):
E_1 = GradSCF._get_E_1(self)
j_1 = self.scf_grad.get_j(dm=self.D)
k_1 = self.scf_grad.get_k(dm=self.D)
v_aux = j_1.aux - 0.5 * self.cx * k_1.aux
E_1 += v_aux
return E_1
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_grad(self):
scf_eng = dft.RKS(self.mol, xc="B3LYPg"); scf_eng.grids = self.grids; scf_eng.run()
scf_grad = scf_eng.Gradients().run()
gradh = GradSCF({"scf_eng": scf_eng})
formchk = FormchkInterface(resource_filename("pyxdh", "Validation/gaussian/NH3-B3LYP-freq.fchk"))
# ASSERT: energy - Gaussian
assert np.allclose(gradh.eng, formchk.total_energy())
# ASSERT: energy - PySCF
assert np.allclose(gradh.eng, scf_eng.e_tot)
# ASSERT: grad - Gaussian
assert np.allclose(gradh.E_1, formchk.grad(), atol=5e-6, rtol=1e-4)
# ASSERT: grad - PySCF
assert np.allclose(gradh.E_1, scf_grad.de, atol=1e-6, rtol=1e-4)
def test_r_rhf_grad(self):
scf_eng = scf.RHF(self.mol).run()
scf_grad = scf_eng.Gradients().run()
gradh = GradSCF({"scf_eng": scf_eng})
formchk = FormchkInterface(resource_filename("pyxdh", "Validation/gaussian/NH3-HF-freq.fchk"))
# ASSERT: energy - Gaussian
assert np.allclose(gradh.eng, formchk.total_energy())
# ASSERT: energy - PySCF
assert np.allclose(gradh.eng, scf_eng.e_tot)
# ASSERT: grad - Gaussian
assert np.allclose(gradh.E_1, formchk.grad(), atol=1e-6, rtol=1e-4)
# ASSERT: grad - PySCF
assert np.allclose(gradh.E_1, scf_grad.de, atol=1e-6, rtol=1e-4)
def test_r_rhf_hess(self):
scf_eng = scf.RHF(self.mol).run()
scf_hess = scf_eng.Hessian().run()
gradh = GradSCF({"scf_eng": scf_eng})
hessh = HessSCF({"deriv_A": gradh})
formchk = FormchkInterface(
resource_filename("pyxdh", "Validation/gaussian/NH3-HF-freq.fchk"))
# ASSERT: hessian - Gaussian
assert np.allclose(hessh.E_2, formchk.hessian(), atol=1e-6, rtol=1e-4)
# ASSERT: hessian - PySCF
assert np.allclose(hessh.E_2,
scf_hess.de.swapaxes(-2, -3).reshape(
(-1, self.mol.natm * 3)),
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)
def test_r_b3lyp_hess(self):
scf_eng = dft.RKS(self.mol, xc="B3LYPg")
scf_eng.grids = self.grids
scf_eng.run()
scf_hess = scf_eng.Hessian().run()
gradh = GradSCF({"scf_eng": scf_eng, "cphf_grids": self.grids_cphf})
hessh = HessSCF({"deriv_A": gradh})
formchk = FormchkInterface(
resource_filename("pyxdh",
"Validation/gaussian/NH3-B3LYP-freq.fchk"))
# ASSERT: hessian - Gaussian
assert np.allclose(hessh.E_2, formchk.hessian(), atol=1e-5, rtol=2e-4)
# ASSERT: hessian - PySCF
assert np.allclose(hessh.E_2,
scf_hess.de.swapaxes(-2, -3).reshape(
(-1, self.mol.natm * 3)),
atol=1e-6,
rtol=1e-4)