diff --git a/pyscf/__init__.py b/pyscf/__init__.py index 5496fe1058..12991c7777 100644 --- a/pyscf/__init__.py +++ b/pyscf/__init__.py @@ -21,7 +21,7 @@ ---------- There are two ways to access the documentation: the docstrings come with the code, and an online program reference, available from -http://www.sunqm.net/pyscf/index.html +http://www.pyscf.org We recommend the enhanced Python interpreter `IPython `_ and the web-based Python IDE `Ipython notebook `_ diff --git a/pyscf/gto/pp_int.py b/pyscf/gto/pp_int.py index 4034b7b88f..c94c73c5c7 100644 --- a/pyscf/gto/pp_int.py +++ b/pyscf/gto/pp_int.py @@ -40,7 +40,6 @@ def get_gth_pp(mol): intors = ('int3c2e', 'int3c1e', 'int3c1e_r2_origk', 'int3c1e_r4_origk', 'int3c1e_r6_origk') - fake_cells = {} for cn in range(1, 5): fakemol = pp_int.fake_cell_vloc(mol, cn) if fakemol.nbas > 0: diff --git a/pyscf/pbc/scf/test/test_hf.py b/pyscf/pbc/scf/test/test_hf.py index aaa19b0893..b4f05eff2e 100644 --- a/pyscf/pbc/scf/test/test_hf.py +++ b/pyscf/pbc/scf/test/test_hf.py @@ -260,7 +260,7 @@ def test_ghf_exx_ewald(self): def test_rhf_0d(self): cell = pbcgto.Cell() cell.build(unit = 'B', - a = np.eye(3)*5, + a = numpy.eye(3)*5, atom = '''He 2 2 2; He 2 2 3''', dimension = 0, verbose = 0, @@ -292,7 +292,7 @@ def test_rhf_0d(self): 0.32235865 2 2.25670239 -0.39677748 0.93894690 ''')} - cell.a = np.eye(3) + cell.a = numpy.eye(3) cell.dimension = 0 cell.build() mf = pbcscf.RHF(cell) diff --git a/pyscf/scf/_vhf.py b/pyscf/scf/_vhf.py index 697b6b87ee..bd39196577 100644 --- a/pyscf/scf/_vhf.py +++ b/pyscf/scf/_vhf.py @@ -399,7 +399,6 @@ def incore(eri, dms, hermi=0, with_j=True, with_k=True): # direct_mapdm def direct(dms, atm, bas, env, vhfopt=None, hermi=0, cart=False, with_j=True, with_k=True, out=None, optimize_sr=False): - omega = env[gto.PTR_RANGE_OMEGA] dms = numpy.asarray(dms, order='C', dtype=numpy.double) dms_shape = dms.shape nao = dms_shape[-1]