diff --git a/src/nomad_simulations/schema_packages/basis_set.py b/src/nomad_simulations/schema_packages/basis_set.py index 3deaafb4..58c1c40e 100644 --- a/src/nomad_simulations/schema_packages/basis_set.py +++ b/src/nomad_simulations/schema_packages/basis_set.py @@ -191,6 +191,19 @@ class AtomCenteredFunction(ArchiveSection): Cartesian Gaussian-type orbitals (GTOs) """ + # TODO: add a quantity for spherical-harmonic or Cartesian angular functions + # Most of the codes use only spherical harmonic. + + basis_type = Quantity( + type=MEnum( + 'spherical', + 'cartesian', + ), + description=""" + spherical-harmonic or cartesian functions. + """, + ) + function_type = Quantity( type=MEnum('s', 'p', 'd', 'f', 'g', 'h', 'i', 'j'), description=""" @@ -236,26 +249,31 @@ class AtomCenteredBasisSet(BasisSetComponent): basis_set = Quantity( type=str, description=""" - name of the basis set + name of the basis set. """, ) type = Quantity( - type=MEnum('STO', 'GTO'), + type=MEnum( + 'STO', # Slater-type orbitals + 'GTO', # Gaussian-type orbitals + 'NAO', # Numerical atomic orbitals + 'PC', # Point charges + ), description=""" Type of the basis set, e.g. STO or GTO. """, ) - # TODO: connect RI approximation - - auxiliary_type = Quantity( - type=MEnum('AuxC', 'AuxJ', 'AuxJK'), + role = Quantity( + type=MEnum( + 'orbital', + 'auxiliary_scf', + 'auxiliary_post_hf', + 'cabs', + ), description=""" - the type of RI approximation. - AuxJ and AuxJK: Fock matrix construction. - AuxC: all other integral generation steps, e.g. post-HF methods. - Since a JK-type basis set can be assined to AuxJ, this quantity is needed. + role of the basis set """, )