add cECPs and pointcharges to AtomCenteredBasisSet

Author: EBB2675

src/nomad_simulations/schema_packages/basis_set.py

@@ -199,8 +199,9 @@ class AtomCenteredFunction(ArchiveSection):
             'spherical',
             'cartesian',
         ),
+        default='spherical',
         description="""
-        spherical-harmonic or cartesian functions.
+        Specifies whether the basis functions are spherical-harmonic or cartesian functions.
         """,
     )
 
@@ -214,7 +215,7 @@ class AtomCenteredFunction(ArchiveSection):
     )
 
     n_primitive = Quantity(
-        type=int,
+        type=np.int32,
         description="""
         Number of primitives.
         """,
@@ -236,6 +237,13 @@ class AtomCenteredFunction(ArchiveSection):
         """,
     )
 
+    point_charge = Quantity(
+        type=np.int32,
+        description="""
+        the value of the point charge.
+        """,
+    )
+
     def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
         super().normalize(archive, logger)
         # self.name = self.m_def.name
@@ -258,6 +266,7 @@ class AtomCenteredBasisSet(BasisSetComponent):
             'STO',  # Slater-type orbitals
             'GTO',  # Gaussian-type orbitals
             'NAO',  # Numerical atomic orbitals
+            'cECP',  # Capped effective core potentials
             'PC',  # Point charges
         ),
         description="""
@@ -270,10 +279,10 @@ class AtomCenteredBasisSet(BasisSetComponent):
             'orbital',
             'auxiliary_scf',
             'auxiliary_post_hf',
-            'cabs',
+            'cabs',  # complementary auxiliary basis set
         ),
         description="""
-        role of the basis set
+        The role of the basis set.
         """,
     )