orb evaluate extra 2 orbitals for edge sts mappings

nanotech-empa · Nov 9, 2020 · 1e29318 · 1e29318
1 parent d0d22de
commit 1e29318
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Showing 2 changed files with 2 additions and 18 deletions.
diff --git a/orb/submit_orb.ipynb b/orb/submit_orb.ipynb
@@ -336,8 +336,8 @@
     "            '--dx':                 '0.15',\n",
     "            '--eval_cutoff':        '14.0',\n",
     "            '--extrap_extent':      '5.0',\n",
-    "            '--n_homo':             str(n_homo_inttext.value),\n",
-    "            '--n_lumo':             str(n_lumo_inttext.value),\n",
+    "            '--n_homo':             str(n_homo_inttext.value+2),\n",
+    "            '--n_lumo':             str(n_lumo_inttext.value+2),\n",
     "            '--orb_heights':        heights_text.value.split(),\n",
     "            '--orb_isovalues':      isovals_text.value.split(),\n",
     "            '--orb_fwhms':          fwhms_text.value.split(),\n",

diff --git a/orb/view_orb.ipynb b/orb/view_orb.ipynb
@@ -178,22 +178,6 @@
     "    return np.arange(i_start, i_end)"
    ]
   },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "local_ref_index"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": []
-  },
   {
    "cell_type": "code",
    "execution_count": null,