Esempio n. 1
0
 def init_prod_log_df(self, auxmol, sv, rcut_tol=1e-7):
   """ Initializes the radial functions from pyscf"""
   from pyscf.df.incore import aux_e2
   self.init_log_mesh(sv.ao_log.rr, sv.ao_log.pp)
   self.auxmol = auxmol
   ao_log_c.__init__(self)
   self.init_ao_log_gto_lm(auxmol, sv, sv.ao_log, rcut_tol)
   j3c = aux_e2(sv.mol, auxmol, intor='cint3c2e_sph', aosym='s1')
   nao = sv.mol.nao_nr()
   naoaux = auxmol.nao_nr()
   j3c = j3c.reshape(nao,nao,naoaux)
   #print(nao, naoaux)
   return self
Esempio n. 2
0
 def __init__(self):
   ao_log_c.__init__(self) # only log_mesh will be initialized and all the procedures from the class ao_log.
   return