Hubbard: change int values of eigenvalues to float (#1178)

The values for starting_ns_eigenvalue should be floats, not integers.

Previously, the app had two issues:

It was sending integers instead of floats.
It assigned spin-up as 0 and spin-down as 1, which is not the convention in QE.
Additionally, the test was incorrectly checking spin-down as 1.

This PR updates the values to floats and corrects the tests accordingly.

src/aiidalab_qe/app/configuration/advanced/hubbard/hubbard.py

@@ -141,7 +141,7 @@ def _build_hubbard_widget(self):
     def _build_eigenvalues_widget(self):
         def update(index, spin, state, symbol, value):
             eigenvalues = [*self._model.eigenvalues]
-            eigenvalues[index][spin][state] = [state + 1, spin, symbol, value]
+            eigenvalues[index][spin - 1][state] = [state + 1, spin, symbol, value]
             return eigenvalues
 
         children = []
@@ -178,17 +178,17 @@ def update(index, spin, state, symbol, value):
                         lambda eigenvalues,
                         kind_index=kind_index,
                         state_index=state_index: str(
-                            eigenvalues[kind_index][0][state_index][-1]
+                            int(eigenvalues[kind_index][0][state_index][-1])
                         ),
                         lambda value,
                         kind_index=kind_index,
                         state_index=state_index,
                         kind_name=kind_name: update(
                             kind_index,
-                            0,
+                            1,
                             state_index,
                             kind_name,
-                            int(value),
+                            float(value),
                         ),
                     ],
                 )
@@ -211,17 +211,17 @@ def update(index, spin, state, symbol, value):
                         lambda eigenvalues,
                         kind_index=kind_index,
                         state_index=state_index: str(
-                            eigenvalues[kind_index][1][state_index][-1]
+                            int(eigenvalues[kind_index][1][state_index][-1])
                         ),
                         lambda value,
                         kind_index=kind_index,
                         state_index=state_index,
                         kind_name=kind_name: update(
                             kind_index,
-                            1,
+                            2,
                             state_index,
                             kind_name,
-                            int(value),
+                            float(value),
                         ),
                     ],
                 )

src/aiidalab_qe/app/configuration/advanced/hubbard/model.py

@@ -143,7 +143,7 @@ def _define_default_eigenvalues(self):
                     [state + 1, spin, kind_name, -1]  # default eigenvalue
                     for state in range(num_states)
                 ]
-                for spin in range(2)  # spin up and down
+                for spin in [1, 2]  # spin up and down
             ]
             for kind_name, num_states in self.applicable_kind_names  # transition metals and lanthanoids
         ]

tests/configuration/test_advanced.py

@@ -171,8 +171,15 @@ def test_advanced_hubbard_settings(generate_structure_data):
     Co_spin_down_row.children[3].value = "1"
     Co_spin_down_row.children[5].value = "1"
 
+    Co_spin_up_row = Co_eigenvalues.children[0]
+    Co_spin_up_row.children[1].value = "0"
+    Co_spin_up_row.children[3].value = "0"
+    Co_spin_up_row.children[5].value = "0"
     assert model.get_active_eigenvalues() == [
-        (1, 1, "Co", 1),
-        (3, 1, "Co", 1),
-        (5, 1, "Co", 1),
+        (1, 1, "Co", 0.0),
+        (3, 1, "Co", 0.0),
+        (5, 1, "Co", 0.0),
+        (1, 2, "Co", 1.0),
+        (3, 2, "Co", 1.0),
+        (5, 2, "Co", 1.0),
     ]