Merge pull request #5 from atxy-blip/debug

Minor bug fix with `basic_gga.ipynb`
ajz34 · Feb 23, 2024 · 0fc8b8c · 0fc8b8c
2 parents 26e193f + 804720b
commit 0fc8b8c
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/docs/source/qcbasic/basic_gga.ipynb b/docs/source/qcbasic/basic_gga.ipynb
@@ -1471,7 +1471,7 @@
     "ao = np.zeros((20, ngrid, nao))\n",
     "g_start, g_end, g_mem = 0, 0, 2000\n",
     "for inner_ao, _, _, _ in ni.block_loop(mol, grids, nao, 3, g_mem):\n",
-    "    g_end = g_start + ao.shape[1]\n",
+    "    g_end = g_start + inner_ao.shape[1]\n",
     "    ao[:, g_start:g_end, :] = inner_ao\n",
     "    g_start = g_end"
    ]