Commit 021ec969 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

to lowercase, public exploded

parent 4f5db678
{
"meta_name":"band_occupations_normalized",
"meta_type":"type-value",
"meta_description":[
"Occupation of the $k$-points along the normalized electronic band. The size of ",
"the dimensions of this third-order tensor are the same as for the tensor in ",
"band_energies."],
"meta_parent_section":"section_k_band_segment_normalized",
"meta_abstract_types":[
"derived_quantity"],
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_spin_channels"
},{
"meta_dimension_symbolic":"number_of_normalized_k_points_per_segment"
},{
"meta_dimension_symbolic":"number_of_normalized_band_segment_eigenvalues"
}]
}
{
"meta_name":"band_segm_labels",
"meta_type":"type-value",
"meta_description":[
"Start and end labels of the points in the segment (one-dimensional pathways) ",
"sampled in the $k$-space or $q$-space, using the conventional symbols, e.g., ",
"Gamma, K, L. The coordinates (fractional, in the reciprocal space) of the start ",
"and end points for each segment are given in ",
"band_segm_start_end"],
"meta_parent_section":"section_k_band_segment",
"meta_data_type":"string",
"meta_dimension":[{
"meta_dimension_fixed":2
}]
}
{
"meta_name":"band_segm_labels_normalized",
"meta_type":"type-value",
"meta_description":[
"Start and end labels of the points in the segment (one-dimensional pathways) ",
"sampled in the $k$-space, using the conventional symbols, e.g., Gamma, K, L. ",
"The coordinates (fractional, in the reciprocal space) of the start and end ",
"points for each segment are given in band_segm_start_end_normalized"],
"meta_parent_section":"section_k_band_segment_normalized",
"meta_abstract_types":[
"derived_quantity"],
"meta_data_type":"string",
"meta_dimension":[{
"meta_dimension_fixed":2
}]
}
{
"meta_name":"band_segm_start_end",
"meta_type":"type-value",
"meta_description":[
"Fractional coordinates of the start and end point (in the basis of the ",
"reciprocal lattice vectors) of the segment sampled in the $k$ space. The ",
"conventional symbols (e.g., Gamma, K, L) of the same points are given in ",
"band_segm_labels"],
"meta_parent_section":"section_k_band_segment",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_fixed":2
},{
"meta_dimension_fixed":3
}]
}
{
"meta_name":"band_segm_start_end_normalized",
"meta_type":"type-value",
"meta_description":[
"Fractional coordinates of the start and end point (in the basis of the ",
"reciprocal lattice vectors) of the segment sampled in the $k$ space. The ",
"conventional symbols (e.g., Gamma, K, L) of the same points are given in ",
"band_segm_labels"],
"meta_parent_section":"section_k_band_segment_normalized",
"meta_abstract_types":[
"derived_quantity"],
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_fixed":2
},{
"meta_dimension_fixed":3
}]
}
{
"meta_name":"band_structure_kind",
"meta_type":"type-value",
"meta_description":[
"String to specify the kind of band structure (either electronic or ",
"vibrational)."],
"meta_parent_section":"section_k_band",
"meta_data_type":"string"
}
{
"meta_name":"basis_set",
"meta_type":"type-value",
"meta_description":[
"Unique string identifying the basis set used for the final wavefunctions ",
"calculated with xc_method. It might identify a class of basis sets, often ",
"matches one of the strings given in any of ",
"basis_set_name."],
"meta_parent_section":"section_method",
"meta_abstract_types":[
"settings_numerical_parameter",
"settings_potential_energy_surface"],
"meta_data_type":"string"
}
{
"meta_name":"basis_set_atom_centered_ls",
"meta_type":"type-value",
"meta_description":[
"Azimuthal quantum number ($l$) values (of the angular part given by the ",
"spherical harmonic $Y_{lm}$) of the atom-centered basis function defined in the ",
"current section_basis_set_atom_centered."],
"meta_parent_section":"section_basis_set_atom_centered",
"meta_abstract_types":[
"basis_set_description"],
"meta_data_type":"int",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_kinds_in_basis_set_atom_centered"
}]
}
{
"meta_name":"basis_set_atom_centered_radial_functions",
"meta_type":"type-value",
"meta_description":[
"Values of the radial function of the different basis function kinds. The values ",
"are numerically tabulated on a default 0.01-nm equally spaced grid from 0 to 4 ",
"nm. The 5 tabulated values are $r$, $f(r)$, $f'(r)$, $f(r) \\cdot r$, ",
"$\\frac{d}{dr}(f(r) \\cdot r)$."],
"meta_parent_section":"section_basis_set_atom_centered",
"meta_abstract_types":[
"basis_set_description"],
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_kinds_in_basis_set_atom_centered"
},{
"meta_dimension_fixed":401
},{
"meta_dimension_fixed":5
}]
}
{
"meta_name":"basis_set_atom_centered_short_name",
"meta_type":"type-value",
"meta_description":[
"Code-specific, but explicative, base name for the basis set (not unique). ",
"Details are explained in the [basis_set_atom_centered_short_name wiki ",
"page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis",
"-set-atom-centered-short-name), this name should not contain the *atom kind* ",
"(to simplify the use of a single name for multiple ",
"elements)."],
"meta_parent_section":"section_basis_set_atom_centered",
"meta_abstract_types":[
"basis_set_description"],
"meta_data_type":"string"
}
{
"meta_name":"basis_set_atom_centered_unique_name",
"meta_type":"type-value",
"meta_description":[
"Code-specific, but explicative, base name for the basis set (not unique). This ",
"string starts with basis_set_atom_centered_short_name. If the basis set defined ",
"in this section_basis_set_atom_centered is not identical to the default ",
"definition (stored in a database) of the basis set with the same name stored in ",
"a database, then the string is extended by 10 identifiable characters as ",
"explained in the [basis_set_atom_centered_name wiki ",
"page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis",
"-set-atom-centered-unique-name). The reason for this procedure is that often ",
"atom-centered basis sets are obtained by fine tuning basis sets provided by the ",
"code developers or other sources. Each basis sets, which has normally a ",
"standard name, often reported in publications, has also several parameters that ",
"can be tuned. This metadata tries to keep track of the original basis set and ",
"its modifications. This string here defined should not contain the *atom kind* ",
"for which this basis set is intended for, in order to simplify the use of a ",
"single name for multiple *atom kinds* (see atom_labels for the actual meaning ",
"of *atom kind*)."],
"meta_parent_section":"section_basis_set_atom_centered",
"meta_abstract_types":[
"basis_set_description"],
"meta_data_type":"string"
}
{
"meta_name":"basis_set_atom_number",
"meta_type":"type-value",
"meta_description":[
"Atomic number (i.e., number of protons) of the atom for which this basis set is ",
"constructed (0 means unspecified or a pseudo ",
"atom)."],
"meta_parent_section":"section_basis_set_atom_centered",
"meta_abstract_types":[
"basis_set_description"],
"meta_data_type":"int"
}
{
"meta_name":"basis_set_cell_dependent_kind",
"meta_type":"type-value",
"meta_description":[
"A string defining the type of the cell-dependent basis set (i.e., non atom ",
"centered such as plane-waves). Allowed values are listed in the ",
"[basis_set_cell_dependent_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/",
"nomad-meta-info/wikis/metainfo/basis-set-cell-dependent-kind)."],
"meta_parent_section":"section_basis_set_cell_dependent",
"meta_abstract_types":[
"basis_set_description"],
"meta_data_type":"string",
"repeat":false
}
{
"meta_name":"basis_set_cell_dependent_name",
"meta_type":"type-value",
"meta_description":[
"A label identifying the cell-dependent basis set (i.e., non atom centered such ",
"as plane-waves). Allowed values are listed in the ",
"[basis_set_cell_dependent_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/",
"nomad-meta-info/wikis/metainfo/basis-set-cell-dependent-name)."],
"meta_parent_section":"section_basis_set_cell_dependent",
"meta_abstract_types":[
"basis_set_description"],
"meta_data_type":"string",
"repeat":false
}
{
"meta_name":"basis_set_description",
"meta_type":"type-abstract",
"meta_description":[
"One of the parts building the basis set of the system (e.g., some atom-centered ",
"basis set, plane-waves or both)."]
}
{
"meta_name":"basis_set_kind",
"meta_type":"type-value",
"meta_description":[
"String describing the use of the basis set, i.e, if it used for expanding a ",
"wave-function or an electron density. Allowed values are listed in the ",
"[basis_set_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info",
"/wikis/metainfo/basis-set-kind)."],
"meta_parent_section":"section_basis_set",
"meta_data_type":"string"
}
{
"meta_name":"basis_set_name",
"meta_type":"type-value",
"meta_description":[
"String identifying the basis set in an unique way. The rules for building this ",
"string are specified in the [basis_set_name wiki ",
"page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis",
"-set-name)."],
"meta_parent_section":"section_basis_set",
"meta_data_type":"string"
}
{
"meta_name":"basis_set_planewave_cutoff",
"meta_type":"type-value",
"meta_description":[
"Spherical cutoff in reciprocal space for a plane-wave basis set. It is the ",
"energy of the highest plan-ewave ($\\frac{\\hbar^2|k+G|^2}{2m_e}$) included in ",
"the basis set. Note that normally this basis set is used for the wavefunctions, ",
"and the density would have 4 times the cutoff, but this actually depends on the ",
"use of the basis set by the method."],
"meta_parent_section":"section_basis_set_cell_dependent",
"meta_abstract_types":[
"basis_set_description"],
"meta_data_type":"float",
"meta_units":"J"
}
{
"meta_name":"bravais_lattice",
"meta_type":"type-value",
"meta_description":[
"Identifier for the Bravais lattice in Pearson notation. The first lowercase ",
"letter identifies the crystal family and can be one of the following: a ",
"(triclinic), b (monoclinic), o (orthorhombic), t (tetragonal), h (hexagonal) or ",
"c (cubic). The second uppercase letter identifies the centring and can be one ",
"of the following: P (primitive), S (face centred), I (body centred), R ",
"(rhombohedral centring) or F (all faces centred)."],
"meta_parent_section":"section_symmetry",
"meta_abstract_types":[
"derived_quantity"],
"meta_data_type":"string"
}
{
"meta_name":"calculation_context",
"meta_type":"type-section",
"meta_description":"Contains information relating to a calculation.",
"meta_repeats":true,
"meta_context_identifier":[],
"contains":[
"section_run",
"section_stats"]
}
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