Пример #1
0
 def update_mf_(self, mf):
     from pyscf.df import mdf_jk
     def get_j(mol, dm, hermi=1):
         return mdf_jk.get_jk(self, dm, hermi, mf.opt, with_j=True, with_k=False)[0]
     def get_k(mol, dm, hermi=1):
         return mdf_jk.get_jk(self, dm, hermi, mf.opt, with_j=False, with_k=True)[1]
     mf.get_j = get_j
     mf.get_k = get_k
     mf.get_jk = lambda mol, dm, hermi=1: mdf_jk.get_jk(self, dm, hermi, mf.opt)
     return mf
Пример #2
0
 def get_k(mol, dm, hermi=1):
     return mdf_jk.get_jk(self, dm, hermi, mf.opt, with_j=False, with_k=True)[1]
Пример #3
0
 def get_jk(self, dm, hermi=1, vhfopt=None, with_j=True, with_k=True):
     from pyscf.df import mdf_jk
     return mdf_jk.get_jk(self, dm, hermi, vhfopt, with_j, with_k)