Merge branch 'master' into refactor_class

gpu4pyscf/df/df_jk.py

@@ -242,16 +242,7 @@ def to_cpu(self):
         obj = self.undo_df().to_cpu().density_fit()
         print(type(obj))
         return utils.to_cpu(self, obj)
-    """
-    def energy_tot(self, dm=None, h1e=None, vhf=None):
-        '''
-        compute tot energy
-        '''
-        nuc = self.energy_nuc()
-        e_tot = self.energy_elec(dm, h1e, vhf)[0] + nuc
-        self.scf_summary['nuc'] = nuc.real
-        return e_tot
-    """
+
 
 def get_jk(dfobj, dms_tag, hermi=1, with_j=True, with_k=True, direct_scf_tol=1e-14, omega=None):
     '''

gpu4pyscf/df/tests/test_int3c2e.py

@@ -29,13 +29,14 @@
 check int3c2e consistency between pyscf and gpu4pyscf
 '''
 
-def setUpModule():
-    global mol, auxmol
-    mol = pyscf.M(atom='''
+atom='''
 O       0.0000000000    -0.0000000000     0.1174000000
 H      -0.7570000000    -0.0000000000    -0.4696000000
 H       0.7570000000     0.0000000000    -0.4696000000
-    ''',
+    '''
+def setUpModule():
+    global mol, auxmol
+    mol = pyscf.M(atom=atom,
                   basis= 'def2-tzvpp',
                   verbose=1,
                   output='/dev/null')

gpu4pyscf/dft/rks.py

@@ -317,6 +317,5 @@ def to_cpu(self):
     energy_elec = energy_elec
     energy_tot = hf.RHF.energy_tot
     get_veff = get_veff
-
     to_hf = NotImplemented
     init_guess_by_vsap = rks.init_guess_by_vsap

gpu4pyscf/scf/uhf.py

@@ -220,7 +220,8 @@ def get_grad(self, mo_coeff, mo_occ, fock=None):
     get_init_guess = hf.return_cupy_array(uhf.UHF.get_init_guess)
     density_fit = hf.RHF.density_fit
     energy_tot = hf.RHF.energy_tot
-
+    energy_elec = energy_elec
+
     make_rdm2 = NotImplemented
     dump_chk = NotImplemented
     newton = NotImplemented