diff --git a/src/nomad_simulations/schema_packages/basis_set.py b/src/nomad_simulations/schema_packages/basis_set.py index 58c1c40e..f2e68a8e 100644 --- a/src/nomad_simulations/schema_packages/basis_set.py +++ b/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. """, )