SOF-7136: equality test for atom and orbital using lookup table shoul…

…d be other way around
Exabyte-io · Dec 24, 2023 · 3c58a2d · 3c58a2d
1 parent 31249d5
commit 3c58a2d
Showing 1 changed file with 5 additions and 3 deletions.
diff --git a/express/parsers/apps/espresso/formats/txt.py b/express/parsers/apps/espresso/formats/txt.py
@@ -1015,7 +1015,9 @@ def parse_hubbard_v(self) -> Dict[str, list]:
 
         hp_data = re.findall(r"^{0}".format(RE_HP_DATA), hp_block, re.MULTILINE)
 
-        # get orbitalName from atomicSpecies (new_label), find it from Hubbard U parser
+        # get orbitalName from atomicSpecies (new_label), find it from Hubbard U
+        # parser. In Hubbard V block, the new atom labels are used, given by
+        # hp.x calculation instead of input atomic species labels
         u_dict = self.parse_hubbard_u()["values"]
         values = []
 
@@ -1026,12 +1028,12 @@ def parse_hubbard_v(self) -> Dict[str, list]:
                     "id": int(cols[0]),
                     "atomicSpecies": cols[1],
                     "orbitalName": next(
-                        (item["orbitalName"] for item in u_dict if item["newLabel"] == cols[1]), "nl"
+                        (item["orbitalName"] for item in u_dict if cols[1] == item["newLabel"]), "nl"
                     ),
                     "id2": int(cols[2]),
                     "atomicSpecies2": cols[3],
                     "orbitalName2": next(
-                        (item["orbitalName"] for item in u_dict if item["newLabel"] == cols[3]), "nl"
+                        (item["orbitalName"] for item in u_dict if cols[3] == item["newLabel"]), "nl"
                     ),
                     "distance": float(cols[4]),
                     "value": float(cols[5]),