From c94e995fcf2a00445702d9552b3f1118e752b998 Mon Sep 17 00:00:00 2001 From: EBB2675 Date: Mon, 14 Oct 2024 11:08:39 +0200 Subject: [PATCH] a bit of a cleanup --- src/nomad_simulations/schema_packages/basis_set.py | 14 +++++--------- 1 file changed, 5 insertions(+), 9 deletions(-) diff --git a/src/nomad_simulations/schema_packages/basis_set.py b/src/nomad_simulations/schema_packages/basis_set.py index 39079686..84c4c261 100644 --- a/src/nomad_simulations/schema_packages/basis_set.py +++ b/src/nomad_simulations/schema_packages/basis_set.py @@ -187,13 +187,9 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None: class AtomCenteredFunction(ArchiveSection): """ - Specifies a single function (term) in a Gaussian-type basis set. - Cartesian Gaussian-type orbitals (GTOs) + Specifies a single function (term) in an atom-centered basis set. """ - # 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', @@ -206,11 +202,10 @@ class AtomCenteredFunction(ArchiveSection): ) function_type = Quantity( - type=MEnum('s', 'p', 'd', 'f', 'g', 'h', 'i', 'j'), + type=MEnum('s', 'p', 'd', 'f', 'g', 'h', 'i', 'j', 'k', 'l'), description=""" - the l value: - l = i + j + k - the angular momentum of GTO to be added. + L=a+b+c + The angular momentum of GTO to be added. """, ) @@ -218,6 +213,7 @@ class AtomCenteredFunction(ArchiveSection): type=np.int32, description=""" Number of primitives. + Linear combinations of the primitive Gaussians are formed to approximate the radial extent of an STO. """, )