"description":"Correlation energy at a given eigenstate from perturbative GW",
"dtypeStr":"f",
...
...
@@ -1255,15 +1222,6 @@
"superNames":[
"x_fhi_aims_section_vdW_TS"
]
},{
"description":"number of energy values for the density of states (DOS)",
"dtypeStr":"i",
"kindStr":"type_dimension",
"name":"x_fhi_aims_n_dos_values",
"shape":[],
"superNames":[
"x_fhi_aims_section_dos"
]
},{
"description":"-",
"dtypeStr":"C",
...
...
@@ -1431,14 +1389,6 @@
"superNames":[
"x_fhi_aims_section_controlInOut_atom_species"
]
},{
"description":"Section collecting the information on a density of states (DOS) evaluation. We need this extra section since we have to ensure that the parsed dos belongs to the last relaxation/MD step. We know this for sure only if section_run is closed. Therefore, this section belongs to section_run.",
"kindStr":"type_section",
"name":"x_fhi_aims_section_dos",
"repeats":true,
"superNames":[
"section_run"
]
},{
"description":"section for full list of eigenvalues for different spin and kpoints from a perturbative GW calculation",
"description":"Method used to identify the prototype",
"description":"Method used to identify the prototype.",
"dtypeStr":"C",
"name":"prototype_assignement_method",
"name":"prototype_assignment_method",
"shape":[],
"superNames":[
"section_prototype"
],
"values":{
"normalized-wyckoff":"normalized wyckoff positions and spacegroups calculated with the default symmetry method were used to identify the prototype"
"normalized-wyckoff":"Normalized wyckoff positions and spacegroups calculated with the default symmetry method were used to identify the prototype."
}
},{
"description":"Label of the prototype identified on the basis of the space_group and normalized_wyckoff. The label is in the same format as in the read_prototypes function: <space_group_number>-<prototype_name>-<Pearson's symbol>).",