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

to lowercase, public exploded

parent 4f5db678
{
"meta_name":"dos_energies_normalized",
"meta_type":"type-value",
"meta_description":[
"Array containing the set of discrete energy values with respect to the top of ",
"the valence band for the density (electronic-energy) of states (DOS). This is ",
"the total DOS, see atom_projected_dos_energies and ",
"species_projected_dos_energies for partial density of ",
"states."],
"meta_parent_section":"section_dos",
"meta_abstract_types":[
"derived_quantity"],
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_dos_values"
}],
"meta_units":"J"
}
{
"meta_name":"dos_fermi_energy",
"meta_type":"type-value",
"meta_description":[
"Stores the Fermi energy of the density of ",
"states."],
"meta_parent_section":"section_dos",
"meta_data_type":"float"
}
{
"meta_name":"dos_integrated_values",
"meta_type":"type-value",
"meta_description":[
"Integrated density of states (starting at $-\\infty$), pseudo potential ",
"calculations should start with the number of core electrons if they cover only ",
"the active electrons"],
"meta_parent_section":"section_dos",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_spin_channels"
},{
"meta_dimension_symbolic":"number_of_dos_values"
}]
}
{
"meta_name":"dos_kind",
"meta_type":"type-value",
"meta_description":[
"String to specify the kind of density of states (either electronic or ",
"vibrational)."],
"meta_parent_section":"section_dos",
"meta_data_type":"string"
}
{
"meta_name":"dos_lm",
"meta_type":"type-value",
"meta_description":[
"Tuples of $l$ and $m$ values for which dos_values_lm are given. For the quantum ",
"number $l$ the conventional meaning of azimuthal quantum number is always ",
"adopted. For the integer number $m$, besides the conventional use as magnetic ",
"quantum number ($l+1$ integer values from $-l$ to $l$), a set of different ",
"conventions is accepted (see the [m_kind wiki ",
"page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind)",
". The actual adopted convention is specified by ",
"dos_m_kind."],
"meta_parent_section":"section_dos",
"meta_data_type":"int",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_dos_lms"
},{
"meta_dimension_fixed":2
}]
}
{
"meta_name":"dos_m_kind",
"meta_type":"type-value",
"meta_description":[
"String describing what the integer numbers of $m$ in dos_lm mean. The allowed ",
"values are listed in the [m_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/",
"nomad-meta-info/wikis/metainfo/m-kind)."],
"meta_parent_section":"section_dos",
"meta_data_type":"string"
}
{
"meta_name":"dos_values",
"meta_type":"type-value",
"meta_description":[
"Values (number of states for a given energy, the set of discrete energy values ",
"is given in dos_energies) of density (electronic-energy or vibrational-energy) ",
"of states. This refers to the simulation cell, i.e. integrating over all ",
"energies will give the number of electrons in the simulation ",
"cell."],
"meta_parent_section":"section_dos",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_spin_channels"
},{
"meta_dimension_symbolic":"number_of_dos_values"
}]
}
{
"meta_name":"dos_values_lm",
"meta_type":"type-value",
"meta_description":[
"Array containing the density (electronic-energy) of states values projected on ",
"the various spherical harmonics (integrated on all atoms), see ",
"atom_projected_dos_values_lm for atom values."],
"meta_parent_section":"section_dos",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_dos_lms"
},{
"meta_dimension_symbolic":"number_of_spin_channels"
},{
"meta_dimension_symbolic":"number_of_atoms"
},{
"meta_dimension_symbolic":"number_of_dos_values"
}],
"meta_units":"J"
}
{
"meta_name":"dos_values_per_atoms",
"meta_type":"type-value",
"meta_description":[
"Values (number of states for a given energy divided by the numer of atoms, the ",
"set of discrete energy values is given in dos_energies) of density ",
"(electronic-energy or vibrational-energy) of ",
"states."],
"meta_parent_section":"section_dos",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_spin_channels"
},{
"meta_dimension_symbolic":"number_of_dos_values"
}]
}
{
"meta_name":"dos_values_per_unit_volume",
"meta_type":"type-value",
"meta_description":[
"Values (number of states for a given energy divided by volume, the set of ",
"discrete energy values is given in dos_energies) of density (electronic-energy ",
"or vibrational-energy) of states."],
"meta_parent_section":"section_dos",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_spin_channels"
},{
"meta_dimension_symbolic":"number_of_dos_values"
}]
}
{
"meta_name":"eigenvalues_kind",
"meta_type":"type-value",
"meta_description":[
"A short string describing the kind of eigenvalues, as defined in the ",
"[eigenvalues_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-in",
"fo/wikis/metainfo/eigenvalues-kind)."],
"meta_parent_section":"section_eigenvalues",
"meta_data_type":"string",
"meta_enum":[{
"meta_enum_value":"normal",
"meta_enum_description":"all eigenvalues of the Kohn Sham / Fock operator"
},{
"meta_enum_value":"partial",
"meta_enum_description":[
"partial eigenvalue spectrum, usually around the HOMO-LOMO. In this case, ",
"number_of_eigenvalues only refers to the number of stored eigenvalues, not the ",
"full spectrum."]
}]
}
{
"meta_name":"eigenvalues_kpoints",
"meta_type":"type-value",
"meta_description":[
"Coordinates of the $k$ points (in the basis of the reciprocal lattice vectors) ",
"used for the evaluation of the eigenvalues tabulated in ",
"eigenvalues_values."],
"meta_parent_section":"section_eigenvalues",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_eigenvalues_kpoints"
},{
"meta_dimension_fixed":3
}]
}
{
"meta_name":"eigenvalues_kpoints_multiplicity",
"meta_type":"type-value",
"meta_description":[
"Multiplicity of the $k$ point (i.e., how many distinct points per cell this ",
"expands to after applying all symmetries). This defaults to 1. If expansion is ",
"preformed then each point will have weight ",
"eigenvalues_kpoints_weights/eigenvalues_kpoints_multiplicity."],
"meta_parent_section":"section_eigenvalues",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_eigenvalues_kpoints"
}]
}
{
"meta_name":"eigenvalues_kpoints_weights",
"meta_type":"type-value",
"meta_description":[
"Weights of the $k$ points (in the basis of the reciprocal lattice vectors) used ",
"for the evaluation of the eigenvalues tabulated in eigenvalues_values, should ",
"account for symmetry too."],
"meta_parent_section":"section_eigenvalues",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_eigenvalues_kpoints"
}]
}
{
"meta_name":"eigenvalues_occupation",
"meta_type":"type-value",
"meta_description":[
"Occupation of the eigenstates. The corresponding eigenvalues (energy) are given ",
"in eigenvalues_values. The coordinates in the reciprocal space are defined in ",
"eigenvalues_kpoints."],
"meta_parent_section":"section_eigenvalues",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_spin_channels"
},{
"meta_dimension_symbolic":"number_of_eigenvalues_kpoints"
},{
"meta_dimension_symbolic":"number_of_eigenvalues"
}]
}
{
"meta_name":"eigenvalues_values",
"meta_type":"type-value",
"meta_description":[
"Values of the (electronic-energy) eigenvalues. The coordinates of the ",
"corresponding eigenstates in the reciprocal space are defined in ",
"eigenvalues_kpoints and their occupations are given in ",
"eigenvalues_occupation."],
"meta_parent_section":"section_eigenvalues",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_spin_channels"
},{
"meta_dimension_symbolic":"number_of_eigenvalues_kpoints"
},{
"meta_dimension_symbolic":"number_of_eigenvalues"
}],
"meta_units":"J"
}
{
"meta_name":"electronic_kinetic_energy",
"meta_type":"type-value",
"meta_description":[
"Self-consistent electronic kinetic energy as defined in ",
"xc_method."],
"meta_parent_section":"section_single_configuration_calculation",
"meta_abstract_types":[
"energy_component"],
"meta_data_type":"float",
"meta_units":"J"
}
{
"meta_name":"electronic_kinetic_energy_scf_iteration",
"meta_type":"type-value",
"meta_description":[
"Electronic kinetic energy as defined in xc_method during the self-consistent ",
"field (SCF) iterations."],
"meta_parent_section":"section_scf_iteration",
"meta_abstract_types":[
"energy_component",
"scf_info"],
"meta_data_type":"float",
"meta_units":"J"
}
{
"meta_name":"electronic_structure_method",
"meta_type":"type-value",
"meta_description":[
"Non-unique string identifying the used electronic structure method. It is not ",
"unique in the sense that two calculations with the same ",
"electronic_structure_method string may have not been performed with exactly the ",
"same method. The allowed strings are given in the [electronic structure method ",
"wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/",
"electronic-structure-method)."],
"meta_parent_section":"section_method",
"meta_abstract_types":[
"settings_xc"],
"meta_data_type":"string"
}
{
"meta_name":"embedded_system",
"meta_type":"type-value",
"meta_description":"Is the system embedded into a host geometry?.",
"meta_parent_section":"section_system",
"meta_abstract_types":[
"configuration_core"],
"meta_data_type":"boolean"
}
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