move auxbasis_response out of __init__ (pyscf#2192)

* move auxbasis_response out of __init__

* relax unit test in test_c_agf2

* import hessian

* Update __init__.py

pyscf/df/grad/rhf.py

@@ -482,11 +482,12 @@ class Gradients(rhf_grad.Gradients):
     _keys = {'with_df', 'auxbasis_response'}
 
     def __init__(self, mf):
-        # Whether to include the response of DF auxiliary basis when computing
-        # nuclear gradients of J/K matrices
-        self.auxbasis_response = True
         rhf_grad.Gradients.__init__(self, mf)
 
+    # Whether to include the response of DF auxiliary basis when computing
+    # nuclear gradients of J/K matrices
+    auxbasis_response = True
+
     def check_sanity(self):
         assert isinstance(self.base, df.df_jk._DFHF)
 

pyscf/df/grad/rks.py

@@ -107,11 +107,12 @@ class Gradients(rks_grad.Gradients):
     _keys = {'with_df', 'auxbasis_response'}
 
     def __init__(self, mf):
-        # Whether to include the response of DF auxiliary basis when computing
-        # nuclear gradients of J/K matrices
-        self.auxbasis_response = True
         rks_grad.Gradients.__init__(self, mf)
 
+    # Whether to include the response of DF auxiliary basis when computing
+    # nuclear gradients of J/K matrices
+    auxbasis_response = True
+
     get_jk = df_rhf_grad.Gradients.get_jk
     get_j = df_rhf_grad.Gradients.get_j
     get_k = df_rhf_grad.Gradients.get_k

pyscf/df/grad/uhf.py

@@ -35,11 +35,12 @@ class Gradients(uhf_grad.Gradients):
     _keys = {'with_df', 'auxbasis_response'}
 
     def __init__(self, mf):
-        # Whether to include the response of DF auxiliary basis when computing
-        # nuclear gradients of J/K matrices
-        self.auxbasis_response = True
         uhf_grad.Gradients.__init__(self, mf)
 
+    # Whether to include the response of DF auxiliary basis when computing
+    # nuclear gradients of J/K matrices
+    auxbasis_response = True
+
     get_jk = df_rhf_grad.Gradients.get_jk
     get_j = df_rhf_grad.Gradients.get_j
     get_k = df_rhf_grad.Gradients.get_k

pyscf/df/grad/uks.py

@@ -108,11 +108,11 @@ class Gradients(uks_grad.Gradients):
     _keys = {'with_df', 'auxbasis_response'}
 
     def __init__(self, mf):
-        # Whether to include the response of DF auxiliary basis when computing
-        # nuclear gradients of J/K matrices
-        self.auxbasis_response = True
         uks_grad.Gradients.__init__(self, mf)
 
+    # Whether to include the response of DF auxiliary basis when computing
+    # nuclear gradients of J/K matrices
+    auxbasis_response = True
     get_jk = df_rhf_grad.Gradients.get_jk
     get_j = df_rhf_grad.Gradients.get_j
     get_k = df_rhf_grad.Gradients.get_k

pyscf/df/hessian/rhf.py

@@ -475,9 +475,9 @@ def _load_dim0(dat, p0, p1):
 class Hessian(rhf_hess.Hessian):
     '''Non-relativistic restricted Hartree-Fock hessian'''
     def __init__(self, mf):
-        self.auxbasis_response = 1
         rhf_hess.Hessian.__init__(self, mf)
 
+    auxbasis_response = 1
     partial_hess_elec = partial_hess_elec
     make_h1 = make_h1
 

pyscf/df/hessian/rks.py

@@ -121,9 +121,9 @@ def make_h1(hessobj, mo_coeff, mo_occ, chkfile=None, atmlst=None, verbose=None):
 class Hessian(rks_hess.Hessian):
     '''Non-relativistic RKS hessian'''
     def __init__(self, mf):
-        self.auxbasis_response = 1
         rks_hess.Hessian.__init__(self, mf)
 
+    auxbasis_response = 1
     partial_hess_elec = partial_hess_elec
     make_h1 = make_h1
 

pyscf/df/hessian/uhf.py

@@ -526,9 +526,9 @@ def _gen_jk(hessobj, mo_coeff, mo_occ, chkfile=None, atmlst=None,
 class Hessian(uhf_hess.Hessian):
     '''Non-relativistic UHF hessian'''
     def __init__(self, mf):
-        self.auxbasis_response = 1
         uhf_hess.Hessian.__init__(self, mf)
 
+    auxbasis_response = 1
     partial_hess_elec = partial_hess_elec
     make_h1 = make_h1
 

pyscf/df/hessian/uks.py

@@ -134,9 +134,9 @@ def make_h1(hessobj, mo_coeff, mo_occ, chkfile=None, atmlst=None, verbose=None):
 class Hessian(uks_hess.Hessian):
     '''Non-relativistic RKS hessian'''
     def __init__(self, mf):
-        self.auxbasis_response = 1
         uks_hess.Hessian.__init__(self, mf)
 
+    auxbasis_response = 1
     partial_hess_elec = partial_hess_elec
     make_h1 = make_h1