def get_nc(mol, grids):
scfh = HFHelper(mol, init_scf=True)
nch = GGAHelper(mol, "b3lypg", grids, init_scf=False)
ncengine = NCGGAEngine(scfh, nch)
d = {
"E_0": ncengine.get_E_0(),
"E_1": ncengine.get_E_1(),
"E_2": ncengine.get_E_2(),
}
with open("H2O2-bak.dat", "wb") as f:
pickle.dump(d, f, pickle.HIGHEST_PROTOCOL)
return d
H 1.237330 1.160145 -1.833324
H 2.503520 0.001674 -0.014122
H 1.259250 -1.151864 1.823627
H -1.227970 -1.162968 1.831961
"""
mol.basis = "aug-cc-pVTZ"
mol.verbose = 0
mol.max_memory = 72000
mol.build()
grids = dft.gen_grid.Grids(mol)
grids.atom_grid = (99, 590)
grids.becke_scheme = dft.gen_grid.stratmann
grids.build()
scfh = HFHelper(mol)
nch = GGAHelper(mol, "b3lypg", grids, init_scf=False)
ncengine = NCGGAEngine(scfh, nch)
print("Initialization time: ", time.time() - time0)
time0 = time.time()
ncengine.get_E_0()
print("E_0 time ", time.time() - time0)
time0 = time.time()
print(ncengine.E_0)
ncengine.get_E_1()
print("E_1 time ", time.time() - time0)
time0 = time.time()
print(ncengine.E_1)
def mol_to_E_1(mol):
scfh_ = HFHelper(mol)
nch_ = GGAHelper(mol, "b3lypg", grids, init_scf=False)
ncengine_ = NCGGAEngine(scfh_, nch_)
return ncengine_.get_E_1()
def get_numeric_1(mol, grids):
scfh = HFHelper(mol, init_scf=True)
nch = GGAHelper(mol, "b3lypg", grids, init_scf=False)
ncengine = NCGGAEngine(scfh, nch)
return ncengine.get_E_1()
print = partial(print, flush=True)
np.set_printoptions(8, linewidth=1000, suppress=True)
if __name__ == "__main__":
mol = gto.Mole()
mol.atom = """
O 0.0 0.0 0.0
O 0.0 0.0 1.5
H 1.5 0.0 0.0
H 0.0 0.7 1.5
"""
mol.basis = "6-31G"
mol.verbose = 0
mol.build()
grids = dft.gen_grid.Grids(mol)
grids.atom_grid = (99, 590)
grids.becke_scheme = dft.gen_grid.stratmann
grids.build()
scfh_ = HFHelper(mol)
nch_ = GGAHelper(mol, "b3lypg", grids, init_scf=False)
ncengine = NCGGAEngine(scfh_, nch_)
with open("H2O2-bak.dat", "rb") as f:
d = pickle.load(f)
print(np.allclose(ncengine.get_E_0(), d["E_0"]))
print(np.allclose(ncengine.get_E_1(), d["E_1"]))
print(np.allclose(ncengine.get_E_2(), d["E_2"]))