"description":"This section contains references to *all* basis sets used in this section_single_configuration_calculation. More than one basis set instance per single configuration calculation may be needed, for example, for codes that implement adaptive basis sets along the scf convergence (e.g., exciting). In such cases, there is a section_basis_set instance per scf iteration, if necessary. Another example is having a basis set for wavefunctions, a differet one for the density, an auxiliary basis set for resolution of identity (RI), etc. Supported are the two broad classes of basis sets: atom-centered (e.g., gaussian-type, numerical atomic orbitals) and cell-associated (like planewaves or real-space grid, so named because they are typically used for periodic-system calculations and associated to the simulated cell as a whole). Basis sets used in this section_single_configuration_calculation, belonging to either class, are defined in the dedicated section: section_basis_set_cell_associated or section_basis_set_atom_centered. The correspondence between the basis sets listed in this section and the definition given in th dedicated sessions in given in by the two concrete metadata: mapping_section_basis_set_atom_centered and mapping_section_basis_set_cell_associated.",

"description":"This section contains references to *all* basis sets used in this section_single_configuration_calculation. More than one basis set instance per single configuration calculation may be needed, for example, for codes that implement adaptive basis sets along the scf convergence (e.g., exciting). In such cases, there is a section_basis_set instance per scf iteration, if necessary. Another example is having a basis set for wavefunctions, a differet one for the density, an auxiliary basis set for resolution of identity (RI), etc. Supported are the two broad classes of basis sets: atom-centered (e.g., gaussian-type, numerical atomic orbitals) and cell-associated (like planewaves or real-space grids, so named because they are typically used for periodic-system calculations and associated to the simulated cell as a whole). Basis sets used in this section_single_configuration_calculation, belonging to either class, are defined in the dedicated section: section_basis_set_cell_associated or section_basis_set_atom_centered. The correspondence between the basis sets listed in this section and the definition given in th dedicated sessions in given in by the two concrete metadata: mapping_section_basis_set_atom_centered and mapping_section_basis_set_cell_associated.",

"kindStr":"type_section",

"name":"section_basis_set",

"superNames":[

...

...

@@ -2026,7 +2026,7 @@

"section_run"

]

},{

"description":"Section collecting the information on a $k$-band (electronic band structure) evaluation. This section stores band structures along one-dimensional pathways (here called segments) in the $k$ (reciprocal) space. Eigenvalues calculated at the actual $k$-mesh used for energy_total evaluations, are dealt with in section_eigenvalues. The band structres are represented as fourth-order tensors: one dimension for the spin channels, one for the list of $k$ point segments (e.g., Gamma-L, the labels for each segment are specified in band_segm_labels), one for the sequence of $k$ points for each segment (the same number of $k$-point per segment is assumed and this number is given in n_k_points_per_segment), and one for the sequence of eigenvalues at a given $k$ point. The values of the $k$ points in each segment are stored in band_k_points. The energies and occupation for each eigenstate, at each $k$ point, segment, and spin channel are stored in band_energies and band_occupation, respectively.",

"description":"Section collecting the information on a $k$-band (electronic band structure) evaluation. This section stores band structures along one-dimensional pathways (here called segments) in the $k$ (reciprocal) space. Eigenvalues calculated at the actual $k$-mesh used for energy_total evaluations, are dealt with in section_eigenvalues. The band structres are represented as fourth-order tensors: one dimension for the spin channels, one for the list of $k$ point segments (e.g., Gamma-L, the labels for each segment are specified in band_segm_labels), one for the sequence of $k$ points for each segment (the same number of $k$-point per segment is assumed and this number is given in n_k_points_per_segment), and one for the sequence of eigenvalues at a given $k$ point. The values of the $k$ points in each segment are stored in band_k_points. The energies and occupation for each eigenstate, at each $k$ point, segment, and spin channel are stored in band_energies and band_occupation, respectively.",