Commit 3c719d33 authored by Martina Stella's avatar Martina Stella
Browse files

adding metanames for scf iterations for ts

parent 7b711eee
......@@ -319,6 +319,7 @@
"superNames": [
"section_run"
]
}, {
"description": "Index for number of iterations in geometry optimisation",
"dtypeStr": "f",
......@@ -1328,6 +1329,61 @@
"superNames": [
"x_castep_section_electronic_spectroscpy_parameters"
]
}, {
"description": "SCF_ts_energy",
"dtypeStr": "f",
"name": "x_castep_scf_ts_iteration_energy",
"shape": [],
"superNames": [
"x_castep_section_ts_scf_iteration"
]
}, {
"description": "SCF_ts_energy change",
"dtypeStr": "f",
"name": "x_castep_scf_ts_iteration_energy_change",
"shape": [],
"superNames": [
"x_castep_section_ts_scf_iteration"
]
}, {
"description": "SCF_ts_energy time",
"dtypeStr": "f",
"name": "x_castep_scf_ts_time",
"shape": [],
"superNames": [
"x_castep_section_ts_scf_iteration"
]
}, {
"description": "SCF_ts_energy Total",
"dtypeStr": "f",
"name": "x_castep_scf_ts_total",
"shape": [],
"superNames": [
"x_castep_section_ts_scf"
]
}, {
"description": "SCF_ts_energy Total free",
"dtypeStr": "f",
"name": "x_castep_scf_ts_total_energy_free",
"shape": [],
"superNames": [
"x_castep_section_ts_scf"
]
}, {
"description": "SCF_ts_energy T0 free",
"dtypeStr": "f",
"name": "x_castep_scf_ts_T0",
"shape": [],
"superNames": [
"x_castep_section_ts_scf"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "x_castep_section_ts_scf_iteration",
"superNames": [
"x_castep_section_ts_scf"
]
}, {
"description": "-",
"kindStr": "type_section",
......@@ -1441,6 +1497,13 @@
"superNames": [
"section_run"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "x_castep_section_ts_scf",
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "-",
"kindStr": "type_section",
......
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