From 1ca70fbff44c78e95deac72e38413539c817486e Mon Sep 17 00:00:00 2001 From: Franz Knuth <knuth@fhi-berlin.mpg.de> Date: Fri, 12 Feb 2016 12:09:59 +0100 Subject: [PATCH] common: atom and species projected dos need additional dimension: number_of_atoms and number_of species, respectively --- .../nomad_meta_info/common.nomadmetainfo.json | 37 ++++++++++++++++++- 1 file changed, 36 insertions(+), 1 deletion(-) diff --git a/meta_info/nomad_meta_info/common.nomadmetainfo.json b/meta_info/nomad_meta_info/common.nomadmetainfo.json index cf34607..8657dd2 100644 --- a/meta_info/nomad_meta_info/common.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/common.nomadmetainfo.json @@ -139,12 +139,26 @@ "superNames": [ "section_atom_projected_dos" ] + }, { + "description": "Atom projected density of states (DOS) values, divided into contributions from lm", + "dtypeStr": "f", + "name": "atom_projected_dos_values_lm", + "shape": [ + "number_of_lm_atom_projected_dos", + "max_spin_channel", + "number_of_atoms", + "n_atom_projected_dos_values" + ], + "superNames": [ + "section_atom_projected_dos" + ] }, { "description": "Atom projected density of states (DOS) values, summed up over all l", "dtypeStr": "f", "name": "atom_projected_dos_values_total", "shape": [ "max_spin_channel", + "number_of_atoms", "n_atom_projected_dos_values" ], "superNames": [ @@ -1884,6 +1898,15 @@ "superNames": [ "section_molecule_interaction" ] + }, { + "description": "number of species for the species projected density of states (DOS)", + "dtypeStr": "i", + "kindStr": "type_dimension", + "name": "number_of_species", + "shape": [], + "superNames": [ + "section_species_projected_dos" + ] }, { "description": "Number of atoms in the system described by this topology.", "dtypeStr": "i", @@ -2633,13 +2656,24 @@ "superNames": [ "section_species_projected_dos" ] + }, { + "description": "Species labels for the species projected density of states (DOS)", + "dtypeStr": "C", + "name": "species_projected_dos_species_label", + "shape": [ + "number_of_species" + ], + "superNames": [ + "section_species_projected_dos" + ] }, { "description": "Species projected density of states (DOS) values, divided into contributions from lm", "dtypeStr": "f", "name": "species_projected_dos_values_lm", "shape": [ - "max_spin_channel", "number_of_lm_species_projected_dos", + "max_spin_channel", + "number_of_species", "n_species_projected_dos_values" ], "superNames": [ @@ -2651,6 +2685,7 @@ "name": "species_projected_dos_values_total", "shape": [ "max_spin_channel", + "number_of_species", "n_species_projected_dos_values" ], "superNames": [ -- GitLab