Rescale starting magnetization down to magnetic moments

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

@@ -8,10 +8,10 @@ class MagnetizationConfigurationSettingsPanel(
     AdvancedConfigurationSubSettingsPanel[MagnetizationConfigurationSettingsModel],
 ):
     """Widget to set the type of magnetization used in the calculation:
-    1) Tot_magnetization: Total majority spin charge - minority spin charge.
-    2) Starting magnetization: Starting spin polarization on atomic type 'i' in a spin polarized (LSDA or noncollinear/spin-orbit) calculation.
+    1) Total magnetization: Total majority spin charge - minority spin charge.
+    2) Magnetic moments: Starting spin polarization on atomic type 'i' in a spin polarized (LSDA or noncollinear/spin-orbit) calculation.
 
-    For Starting magnetization you can set each kind names defined in the StructureData (StructureData.get_kind_names())
+    For Magnetic moments you can set each kind names defined in the StructureData (StructureData.get_kind_names())
     Usually these are the names of the elements in the StructureData
     (For example 'C' , 'N' , 'Fe' . However the StructureData can have defined kinds like 'Fe1' and 'Fe2')
     The widget generate a dictionary that can be used to set initial_magnetic_moments in the builder of PwBaseWorkChain
@@ -48,9 +48,7 @@ def render(self):
             <div style="margin-bottom: 5px;">
                 <b>Magnetization:</b>
                 <br>
-                The default starting magnetization is computed as the theoretical
-                magnetic moment scaled by the valence charge defined in the selected
-                pseudopotential family.
+                Default magnetic moments correspond to theoretical values.
             </div>
         """)
 

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

@@ -30,7 +30,7 @@ class MagnetizationConfigurationSettingsModel(
     type_options = tl.List(
         trait=tl.List(tl.Unicode()),
         default_value=[
-            ["Starting magnetization", "starting_magnetization"],
+            ["Magnetic moments", "starting_magnetization"],
             ["Total magnetization", "tot_magnetization"],
         ],
     )
@@ -47,10 +47,16 @@ def update(self, specific=""):  # noqa: ARG002
             self._defaults["moments"] = {}
         else:
             try:
-                self._defaults["moments"] = get_starting_magnetization(
-                    self.input_structure,
-                    fetch_pseudo_family_by_label(self.family),
-                )
+                family = fetch_pseudo_family_by_label(self.family)
+                initial_guess = get_starting_magnetization(self.input_structure, family)
+                self._defaults["moments"] = {
+                    kind.name: round(
+                        initial_guess[kind.name]
+                        * family.get_pseudo(kind.symbol).z_valence,
+                        3,
+                    )
+                    for kind in self.input_structure.kinds
+                }
             except NotExistent:
                 self._defaults["moments"] = {
                     kind_name: 0.0

src/aiidalab_qe/app/configuration/basic/basic.py

@@ -95,7 +95,7 @@ def render(self):
                     </p>
                     <p>
                         Please go to <b>Advanced settings</b> and override the default
-                        values, specifying appropriate starting magnetization for each
+                        values, specifying appropriate magnetic moments for each
                         species (e.g. with different signs for an antiferromagnetic
                         configuration).
                     </p>

src/aiidalab_qe/utils.py

@@ -1,3 +1,5 @@
+from aiida_pseudo.groups.family import PseudoPotentialFamily
+
 from aiida import orm
 
 
@@ -32,6 +34,6 @@ def enable_pencil_decomposition(component):
     component.settings = orm.Dict({"CMDLINE": ["-pd", ".true."]})
 
 
-def fetch_pseudo_family_by_label(label):
+def fetch_pseudo_family_by_label(label) -> PseudoPotentialFamily:
     """Fetch the pseudo family by label."""
-    return orm.Group.collection.get(label=label)
+    return orm.Group.collection.get(label=label)  # type: ignore