Commit 3e77a4cf authored by Martina Stella's avatar Martina Stella
Browse files

adding metanames for TDDFT

parent 7a0e7edf
......@@ -1055,6 +1055,94 @@
"superNames": [
"x_castep_section_optics_parameters"
]
}, {
"description": "number of excited states",
"dtypeStr": "i",
"name": "x_castep_tddft_n_excited_states",
"shape": [],
"superNames": [
"x_castep_section_tddft_parameters"
]
}, {
"description": "number of states for forces",
"dtypeStr": "i",
"name": "x_castep_tddft_n_states_forces",
"shape": [],
"superNames": [
"x_castep_section_tddft_parameters"
]
}, {
"description": "tolerance (eV)",
"dtypeStr": "f",
"name": "x_castep_tddft_state_tolerance",
"shape": [],
"superNames": [
"x_castep_section_tddft_parameters"
]
}, {
"description": "tolerance window iterations",
"dtypeStr": "i",
"name": "x_castep_tddft_state_tolerance_window",
"shape": [],
"superNames": [
"x_castep_section_tddft_parameters"
]
}, {
"description": "max number iterations",
"dtypeStr": "i",
"name": "x_castep_tddft_max_iter",
"shape": [],
"superNames": [
"x_castep_section_tddft_parameters"
]
}, {
"description": "number of extra states",
"dtypeStr": "i",
"name": "x_castep_tddft_extra_states",
"shape": [],
"superNames": [
"x_castep_section_tddft_parameters"
]
}, {
"description": "tddft functional",
"dtypeStr": "C",
"name": "x_castep_tddft_functional",
"shape": [],
"superNames": [
"x_castep_section_tddft_parameters"
]
}, {
"description": "tddft method",
"dtypeStr": "C",
"name": "x_castep_tddft_method",
"shape": [],
"superNames": [
"x_castep_section_tddft_parameters"
]
}, {
"description": "tddft eigenmethod",
"dtypeStr": "C",
"name": "x_castep_tddft_eigenmethod",
"shape": [],
"superNames": [
"x_castep_section_tddft_parameters"
]
}, {
"description": "tddft approximation",
"dtypeStr": "C",
"name": "x_castep_tddft_approximation",
"shape": [],
"superNames": [
"x_castep_section_tddft_parameters"
]
}, {
"description": "tddft position operator",
"dtypeStr": "C",
"name": "x_castep_tddft_position_op",
"shape": [],
"superNames": [
"x_castep_section_tddft_parameters"
]
}, {
"description": "ts_path_number",
"dtypeStr": "f",
......@@ -1476,6 +1564,13 @@
"superNames": [
"section_run"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "x_castep_section_tddft_parameters",
"superNames": [
"section_run"
]
}, {
"description": "-",
"kindStr": "type_section",
......
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