add integration_thresh and weight_cutoff to NumericalIntegration

src/nomad_simulations/schema_packages/numerical_settings.py

@@ -169,7 +169,16 @@ class NumericalIntegration(NumericalSettings):
         """,
     )
 
-    weight_approximtion = Quantity(
+    integration_thresh = Quantity(
+        type=np.float64,
+        description="""
+        Accuracy threshold for integration grid.
+        GRIDTHR in Molpro.
+        BFCut in ORCA.
+        """,
+    )
+
+    weight_approximation = Quantity(
         type=str,
         description="""
         Approximation applied to the weight when doing the numerical integration.
@@ -178,6 +187,17 @@ class NumericalIntegration(NumericalSettings):
         """,
     )
 
+    weight_cutoff = Quantity(
+        type=np.float64,
+        description="""
+        Grid points very close to the nucleus can have very small grid weights.
+        These can be discarded with the option WEIGHT_CUT=thr, i.e., grid points with weights
+        smaller than thr will then not be used in the numerical integration anymore.
+        WEIGHT_CUT in Molpro.
+        Wcut in ORCA.
+        """,
+    )
+
     mesh = SubSection(sub_section=Mesh.m_def)
 
     def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None: