def resp(self):
if self._resp is NotImplemented:
self._resp = _gen_rhf_response(self.scf_eng,
mo_coeff=self.C,
mo_occ=self.mo_occ,
hermi=1,
max_memory=self.grdit_memory)
return self._resp
def resp_cphf(self):
if self.xc_type == "HF":
return self.resp
else:
mf = dft.RKS(self.mol)
mf.xc = self.scf_eng.xc
mf.grids = self.cphf_grids
return _gen_rhf_response(mf,
mo_coeff=self.C,
mo_occ=self.mo_occ,
hermi=1,
max_memory=self.grdit_memory)
def rhf_deriv_generator(mf, mo_coeff, mo_occ):
nao, nmo = mo_coeff.shape
mocc = mo_coeff[:,mo_occ>0]
nocc = mocc.shape[1]
vresp = _gen_rhf_response(mf, mo_coeff, mo_occ, hermi=1)
def fx(mo1):
mo1 = mo1.reshape(-1,nmo,nocc)
nset = len(mo1)
dm1 = np.empty((nset,nao,nao))
for i, x in enumerate(mo1):
dm = np.dot(x*2, mocc.T) # *2 for double occupancy
dm1[i] = dm + dm.T
v1 = vresp(dm1)
return v1
return fx
def resp(self):
return _gen_rhf_response(self.scf_eng,
mo_coeff=self.C,
mo_occ=self.mo_occ,
hermi=1,
max_memory=self.grdit_memory)