diff --git a/src/nomad_simulations/schema_packages/numerical_settings.py b/src/nomad_simulations/schema_packages/numerical_settings.py index 37842f84..1a06b8ad 100644 --- a/src/nomad_simulations/schema_packages/numerical_settings.py +++ b/src/nomad_simulations/schema_packages/numerical_settings.py @@ -63,7 +63,7 @@ class Mesh(ArchiveSection): """, ) - kind = Quantity( + mesh_type = Quantity( type=MEnum('equidistant', 'logarithmic', 'tan'), shape=['dimensionality'], description=""" @@ -81,21 +81,22 @@ class Mesh(ArchiveSection): type=np.int32, shape=['dimensionality'], description=""" - Amount of mesh point sampling along each axis. + Number of points sampled along each axis of the mesh. """, ) n_points = Quantity( type=np.int32, description=""" - Number of points in the mesh. + Total number of points in the mesh. """, ) spacing = Quantity( type=np.float64, shape=['dimensionality'], - description='Grid spacing for equidistant meshes. Ignored for other kinds.', + description="""Grid spacing for equidistant meshes. Ignored for other kinds. + """, ) points = Quantity( @@ -152,6 +153,8 @@ class NumericalIntegration(NumericalSettings): $\vec{r}_n$ points. """ + mesh = SubSection(sub_section=Mesh.m_def) + coordinate = Quantity( type=MEnum('full', 'radial', 'angular'), description=""" @@ -190,16 +193,13 @@ class NumericalIntegration(NumericalSettings): weight_cutoff = Quantity( type=np.float64, description=""" + Threshold for discarding small weights during integration. 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: super().normalize(archive, logger) valid_coordinates = ['full', 'radial', 'angular', None]