Commit 24fae045 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

imporove dos and projected dos

parent 1c4d1db0
......@@ -478,6 +478,58 @@
"section_dos"
],
"units": "J"
}, {
"description": "Fermi energy",
"dtypeStr": "f",
"name": "dos_fermi energy",
"shape": [],
"superNames": [
"section_dos"
]
}, {
"description": "Integrated dos (starting at -Infinity), pseudo potential calculations should start with the number of core electrons if they cover only the active electrons",
"dtypeStr": "f",
"name": "dos_integrated_values",
"shape": [
"number_of_spin_channels",
"number_of_dos_values"
],
"superNames": [
"section_dos"
]
}, {
"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.",
"dtypeStr": "i",
"name": "dos_lm",
"shape": [
"number_of_dos_lms",
2
],
"superNames": [
"section_dos"
]
}, {
"description": "String describing what the integer numbers of $m$ in atom_projected_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).",
"dtypeStr": "C",
"name": "dos_m_kind",
"shape": [],
"superNames": [
"section_dos"
]
}, {
"description": "Array containing the density of (electronic-energy) states (DOS) values projected on the various spherical harmonics (integrated on all atoms), see atom_projected_dos_values_lm for atom values.",
"dtypeStr": "f",
"name": "dos_values_lm",
"shape": [
"number_of_dos_lms",
"number_of_spin_channels",
"number_of_atoms",
"number_of_dos_values"
],
"superNames": [
"section_dos"
],
"units": "J"
}, {
"description": "Values (number of states for a given energy, the set of discrete energy values is given in dos_energies) of Density of (electronic-energy) states (DOS).",
"dtypeStr": "f",
......@@ -497,6 +549,26 @@
"superNames": [
"section_eigenvalues"
]
}, {
"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.",
"dtypeStr": "f",
"name": "eigenvalues_kpoints_multiplicity",
"shape": [
"number_of_eigenvalues_kpoints"
],
"superNames": [
"section_eigenvalues"
]
}, {
"description": "Weights of the $k$ points (in the basis of the reciprocal lattice vectors) at which the eigenvalues tabulated in eigenvalues_values are evaluated, should keep into account the symmetry too.",
"dtypeStr": "f",
"name": "eigenvalues_kpoints_weights",
"shape": [
"number_of_eigenvalues_kpoints"
],
"superNames": [
"section_eigenvalues"
]
}, {
"description": "Coordinates of the $k$ points (in the basis of the reciprocal lattice vectors) at which the eigenvalues tabulated in eigenvalues_values are evaluated.",
"dtypeStr": "f",
......@@ -1665,6 +1737,15 @@
"superNames": [
"section_frame_sequence"
]
}, {
"description": "Number of $l,m$ combinations for which projected density of states (DOS) dos_values_lm are given.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_dos_lms",
"shape": [],
"superNames": [
"section_dos"
]
}, {
"description": "Number of energy values for the density of states (DOS).",
"dtypeStr": "i",
......@@ -1675,7 +1756,7 @@
"section_dos"
]
}, {
"description": "Number of kpoints.",
"description": "Number of kpoints. These should be the one really calculated (i.e. the irreducible k points if simmetry is used)",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_eigenvalues_kpoints",
......
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