adding a widget to control DeltaE in PDOS plugin (#966)

* adding a widget to control DeltaE in PDOS plugin

src/aiidalab_qe/plugins/pdos/model.py

@@ -21,6 +21,7 @@ class PdosConfigurationSettingsModel(ConfigurationSettingsModel, HasInputStructu
     mesh_grid = tl.Unicode("")
     use_pdos_degauss = tl.Bool(False)
     pdos_degauss = tl.Float(0.005)
+    energy_grid_step = tl.Float(0.01)
 
     def update(self, specific=""):
         with self.hold_trait_notifications():
@@ -35,6 +36,7 @@ def get_model_state(self):
             "nscf_kpoints_distance": self.kpoints_distance,
             "use_pdos_degauss": self.use_pdos_degauss,
             "pdos_degauss": self.pdos_degauss,
+            "energy_grid_step": self.energy_grid_step,
         }
 
     def set_model_state(self, parameters: dict):
@@ -44,12 +46,14 @@ def set_model_state(self, parameters: dict):
         )
         self.use_pdos_degauss = parameters.get("use_pdos_degauss", False)
         self.pdos_degauss = parameters.get("pdos_degauss", 0.005)
+        self.energy_grid_step = parameters.get("energy_grid_step", 0.01)
 
     def reset(self):
         with self.hold_trait_notifications():
             self.kpoints_distance = self._get_default("kpoints_distance")
             self.use_pdos_degauss = self._get_default("use_pdos_degauss")
             self.pdos_degauss = self._get_default("pdos_degauss")
+            self.energy_grid_step = self._get_default("energy_grid_step")
 
     def _get_default(self, trait):
         return self._defaults.get(trait, self.traits()[trait].default_value)

src/aiidalab_qe/plugins/pdos/setting.py

@@ -95,6 +95,17 @@ def render(self):
             lambda degauss: f"({degauss * RYDBERG_TO_EV:.4f} eV)",
         )
 
+        self.energy_grid_step = ipw.BoundedFloatText(
+            min=0.001,
+            step=0.001,
+            description="Energy grid step (eV):",
+            style={"description_width": "initial"},
+        )
+        ipw.link(
+            (self._model, "energy_grid_step"),
+            (self.energy_grid_step, "value"),
+        )
+
         self.children = [
             ipw.HTML("""
                 <div style="padding-top: 0px; padding-bottom: 0px">
@@ -103,12 +114,15 @@ def render(self):
             """),
             ipw.HTML("""
                 <div style="line-height: 140%; padding-top: 0px; padding-bottom: 5px">
-                    By default, the tetrahedron method is used for PDOS calculation.
-                    If required you can apply Gaussian broadening with a custom degauss
-                    value.
+                    By default, the <b>tetrahedron method</b> is used for partial density of states (PDOS) calculation.
+                    However, if you need more control over the broadening, you can apply <b>Gaussian broadening</b>
+                    by specifying a custom <b>degauss</b> value.
+                    <br>
+                    <b>Recommendation for Molecules and Localized Orbitals:</b>
                     <br>
-                    For molecules and systems with localized orbitals, it is
-                    recommended to use a custom degauss value.
+                    For systems involving molecules or localized orbitals, it is recommended to use a
+                    <b>custom degauss value</b>. This will provide a more accurate representation of the PDOS,
+                    especially when the electronic states are localized.
                 </div>
             """),
             ipw.HBox(
@@ -117,6 +131,7 @@ def render(self):
                     self.mesh_grid,
                 ]
             ),
+            self.energy_grid_step,
             self.use_pdos_degauss,
             ipw.HBox(
                 children=[

src/aiidalab_qe/plugins/pdos/workchain.py

@@ -53,8 +53,20 @@ def get_builder(codes, structure, parameters, **kwargs):
     nscf_overrides = deepcopy(parameters["advanced"])
 
     # Dos Projwfc overrides
-    dos_overrides = {"parameters": {"DOS": {}}}
-    projwfc_overrides = {"parameters": {"PROJWFC": {}}}
+    dos_overrides = {
+        "parameters": {
+            "DOS": {
+                "DeltaE": parameters["pdos"]["energy_grid_step"],
+            }
+        }
+    }
+    projwfc_overrides = {
+        "parameters": {
+            "PROJWFC": {
+                "DeltaE": parameters["pdos"]["energy_grid_step"],
+            }
+        }
+    }
 
     if parameters["pdos"]["use_pdos_degauss"]:
         dos_overrides["parameters"]["DOS"] = {

tests/test_submit_qe_workchain/test_create_builder_default.yml

@@ -89,6 +89,7 @@ codes:
         parallelization: {}
     override: false
 pdos:
+  energy_grid_step: 0.01
   nscf_kpoints_distance: 0.1
   pdos_degauss: 0.005
   use_pdos_degauss: false