def test_u_uhf_hess(self):
scf_eng = scf.UHF(self.mol); scf_eng.conv_tol = 1e-12; scf_eng.conv_tol_grad = 1e-10
scf_eng.max_cycle = 256; scf_eng.run()
gradh = GradUSCF({"scf_eng": scf_eng})
hessh = HessUSCF({"deriv_A": gradh})
formchk = FormchkInterface(resource_filename("pyxdh", "Validation/gaussian/CH3-HF-freq.fchk"))
assert np.allclose(hessh.E_2, formchk.hessian(), atol=1e-6, rtol=1e-4)
def test_B2PLYP_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 GradMP2
import pickle
H2O2 = Mol_H2O2(xc="0.53*HF + 0.47*B88, 0.73*LYP")
config = {"scf_eng": H2O2.gga_eng, "cc": 0.27}
grad_helper = GradMP2(config)
config = {
"deriv_A": grad_helper,
"deriv_B": grad_helper,
}
helper = HessMP2(config)
E_2 = helper.E_2
formchk = FormchkInterface(
resource_filename("pyxdh",
"Validation/gaussian/H2O2-B2PLYP-freq.fchk"))
assert (np.allclose(E_2, formchk.hessian(), atol=1e-5, rtol=1e-4))
with open(
resource_filename(
"pyxdh",
"Validation/numerical_deriv/mp2_hessian_b2plyp.dat"),
"rb") as f:
ref_hess = pickle.load(f)["hess"]
assert (np.allclose(E_2, ref_hess, atol=1e-6, rtol=1e-4))
def test_MP2_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 GradMP2
H2O2 = Mol_H2O2()
config = {
"scf_eng": H2O2.hf_eng,
"rotation": True,
}
grad_helper = GradMP2(config)
config = {
"deriv_A": grad_helper,
"deriv_B": grad_helper,
}
helper = HessMP2(config)
E_2 = helper.E_2
formchk = FormchkInterface(
resource_filename("pyxdh",
"Validation/gaussian/H2O2-MP2-freq.fchk"))
assert (np.allclose(E_2, formchk.hessian(), atol=1e-6, rtol=1e-4))
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 test_r_mp2_hess(self):
scf_eng = scf.RHF(self.mol).run()
gradh = GradMP2({"scf_eng": scf_eng})
hessh = HessMP2({"deriv_A": gradh})
formchk = FormchkInterface(
resource_filename("pyxdh",
"Validation/gaussian/NH3-MP2-freq.fchk"))
# ASSERT: hessian - Gaussian
assert np.allclose(hessh.E_2, formchk.hessian(), 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_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)
def test_r_xyg3_hess(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
}
gradh = GradXDH(config)
hessh = HessXDH({"deriv_A": gradh})
formchk = FormchkInterface(
resource_filename("pyxdh",
"Validation/gaussian/NH3-XYG3-freq.fchk"))
# ASSERT: hessian - Gaussian
np.allclose(hessh.E_2, formchk.hessian(), atol=2e-5, rtol=2e-4)
def test_r_xygjos_hess(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
}
gradh = GradXDH(config)
hessh = HessXDH({"deriv_A": gradh})
formchk = FormchkInterface(
resource_filename("pyxdh",
"Validation/gaussian/NH3-XYGJOS-freq.fchk"))
# ASSERT: hessian - Gaussian
np.allclose(hessh.E_2, formchk.hessian(), atol=2e-5, rtol=2e-4)
def test_UHF_hess(self):
from pkg_resources import resource_filename
from pyxdh.Utilities.test_molecules import Mol_CH3
from pyxdh.Utilities import FormchkInterface
from pyxdh.DerivOnce import GradUSCF
CH3 = Mol_CH3()
config = {
"scf_eng": CH3.hf_eng,
"cphf_tol": 1e-10,
}
grad_helper = GradUSCF(config)
config = {
"deriv_A": grad_helper,
"deriv_B": grad_helper,
"cphf_tol": 1e-10,
}
helper = HessUSCF(config)
E_2 = helper.E_2
formchk = FormchkInterface(
resource_filename("pyxdh", "Validation/gaussian/CH3-HF-freq.fchk"))
assert (np.allclose(E_2, formchk.hessian(), atol=1e-5, rtol=1e-4))