diff --git a/src/nomad_simulations/schema_packages/model_method.py b/src/nomad_simulations/schema_packages/model_method.py index cfdc487c..9c1c727f 100644 --- a/src/nomad_simulations/schema_packages/model_method.py +++ b/src/nomad_simulations/schema_packages/model_method.py @@ -1224,7 +1224,7 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None: class MolecularHamiltonianSubTerms(BaseModelMethod): - type=Quantity( + type = Quantity( type=MEnum('coulomb', 'exchange'), description=""" Typical sub-terms of the molecular hamiltonian. @@ -1233,4 +1233,4 @@ class MolecularHamiltonianSubTerms(BaseModelMethod): ) def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None: - super().normalize(archive, logger) \ No newline at end of file + super().normalize(archive, logger) diff --git a/src/nomad_simulations/schema_packages/numerical_settings.py b/src/nomad_simulations/schema_packages/numerical_settings.py index 6a5b63a2..2986b674 100644 --- a/src/nomad_simulations/schema_packages/numerical_settings.py +++ b/src/nomad_simulations/schema_packages/numerical_settings.py @@ -92,6 +92,12 @@ class Mesh(ArchiveSection): """, ) + spacing = Quantity( + type=np.float64, + shape=['dimensionality'], + description='Grid spacing for equidistant meshes. Ignored for other kinds.', + ) + points = Quantity( type=np.complex128, shape=['n_points', 'dimensionality'], @@ -117,14 +123,16 @@ class Mesh(ArchiveSection): In the fixed grid methods, the number of angular grid points is predetermined for ranges of radial grid points, while in the adaptive methods, the angular grid is adjusted on-the-fly for each radial point according to some accuracy criterion. - """ + """, ) def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None: super().normalize(archive, logger) if self.dimensionality not in [1, 2, 3]: - logger.error('`dimensionality` meshes different than 1, 2, or 3 are not supported.') + logger.error( + '`dimensionality` meshes different than 1, 2, or 3 are not supported.' + ) class NumericalIntegration(NumericalSettings): @@ -145,10 +153,10 @@ class NumericalIntegration(NumericalSettings): """ coordinate = Quantity( - type=MEnum('all', 'radial', 'angular'), + type=MEnum('full', 'radial', 'angular'), description=""" - Coordinate over which the integration is performed. `all` means the integration is performed in - all the space. `radial` and `angular` describe cases where the integration is performed for + Coordinate over which the integration is performed. `full` means the integration is performed in + entire space. `radial` and `angular` describe cases where the integration is performed for functions which can be splitted into radial and angular distributions (e.g., orbital wavefunctions). """, ) @@ -158,16 +166,16 @@ class NumericalIntegration(NumericalSettings): description=""" Integration rule used. This can be any 1D Gaussian quadrature rule or multi-dimensional `angular` rules, e.g., Lebedev quadrature rule (see e.g., Becke, Chem. Phys. 88, 2547 (1988)). - """ + """, ) - weight_partitioning = Quantity( + weight_approximtion = Quantity( type=str, description=""" Approximation applied to the weight when doing the numerical integration. See e.g., C. W. Murray, N. C. Handy and G. J. Laming, Mol. Phys. 78, 997 (1993). - """ + """, ) mesh = SubSection(sub_section=Mesh.m_def) @@ -937,4 +945,4 @@ class GTOIntegralDecomposition(NumericalSettings): ) def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None: - super().normalize(archive, logger) \ No newline at end of file + super().normalize(archive, logger)