def get_energy(atomz, with_ii=True):
atomzs = [atomz, atomz]
poss = torch.tensor([[-0.5, 0.0, 0.0], [0.5, 0.0, 0.0]], dtype=dtype)
mol = Mol((atomzs, poss), basis=basis, spin=0, dtype=dtype)
qc = HF(mol, restricted=True).run()
ene = qc.energy()
if with_ii:
ene = ene - mol.get_nuclei_energy()
return ene
def get_energy(atomzs):
poss = torch.tensor([[-0.5, 0.0, 0.0], [0.5, 0.0, 0.0]], dtype=dtype)
mol = Mol((atomzs, poss),
basis="6-311++G**",
spin=0,
dtype=dtype,
grid="sg3")
qc = KS(mol, xc="lda_x", restricted=True).run()
ene = qc.energy() - mol.get_nuclei_energy()
return ene
def get_ene_ii(atomz, atompos):
m = Mol((atomz, atompos), basis="6-311++G**", dtype=dtype, spin=1)
return m.get_nuclei_energy()
def get_energy(atomzs):
poss = torch.tensor([[-0.5, 0.0, 0.0], [0.5, 0.0, 0.0]], dtype=dtype)
mol = Mol((atomzs, poss), basis=basis, spin=0, dtype=dtype)
qc = HF(mol, restricted=True).run()
ene = qc.energy() - mol.get_nuclei_energy()
return ene
