Commit 451ab694 authored by Martina Stella's avatar Martina Stella
Browse files

adding metanames for optics and spectral calculations

parent d49a2f82
......@@ -1038,6 +1038,22 @@
"superNames": [
"x_castep_section_ts_parameters"
]
}, {
"description": "optics_number_of_bands",
"dtypeStr": "i",
"name": "x_castep_optics_n_bands",
"shape": [],
"superNames": [
"x_castep_section_optics_parameters"
]
}, {
"description": "optics_band_convergence_tolerance",
"dtypeStr": "f",
"name": "x_castep_optics_tolerance",
"shape": [],
"superNames": [
"x_castep_section_optics_parameters"
]
}, {
"description": "ts_path_number",
"dtypeStr": "f",
......@@ -1264,6 +1280,54 @@
"superNames": [
"x_castep_section_population_analysis_parameters"
]
}, {
"description": "Electronic spectroscopy parameters theory level",
"dtypeStr": "C",
"name": "x_castep_theory_level",
"shape": [],
"superNames": [
"x_castep_section_electronic_spectroscpy_parameters"
]
}, {
"description": "Electronic spectroscopy parameters calculation type",
"dtypeStr": "C",
"name": "x_castep_spectroscopy_calculation",
"shape": [],
"superNames": [
"x_castep_section_electronic_spectroscpy_parameters"
]
}, {
"description": "Max number of iterations",
"dtypeStr": "i",
"name": "x_castep_spec_max_iter",
"shape": [],
"superNames": [
"x_castep_section_electronic_spectroscpy_parameters"
]
}, {
"description": "Max number of steps",
"dtypeStr": "i",
"name": "x_castep_spec_max_steps",
"shape": [],
"superNames": [
"x_castep_section_electronic_spectroscpy_parameters"
]
}, {
"description": "Max number of bands",
"dtypeStr": "i",
"name": "x_castep_spec_max_bands",
"shape": [],
"superNames": [
"x_castep_section_electronic_spectroscpy_parameters"
]
}, {
"description": "Tolerance (eV)",
"dtypeStr": "f",
"name": "x_castep_spec_tolerance",
"shape": [],
"superNames": [
"x_castep_section_electronic_spectroscpy_parameters"
]
}, {
"description": "-",
"kindStr": "type_section",
......@@ -1349,6 +1413,13 @@
"superNames": [
"section_run"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "x_castep_section_optics_parameters",
"superNames": [
"section_run"
]
}, {
"description": "-",
"kindStr": "type_section",
......@@ -1459,6 +1530,13 @@
"superNames": [
"section_run"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "x_castep_section_electronic_spectroscpy_parameters",
"superNames": [
"section_run"
]
}, {
"description": "-",
"kindStr": "type_section",
......
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