Commit 568ee622 authored by Martina Stella's avatar Martina Stella
Browse files

adding parsing of TDDFT geom

parent 3e77a4cf
......@@ -233,13 +233,21 @@
]
}, {
"description": "CASTEP_Enthalpy",
"dtypeStr": "C",
"dtypeStr": "f",
"name": "x_castep_enthalpy",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
}, {
"description": "CASTEP_frequency (cm-1)",
"dtypeStr": "f",
"name": "x_castep_frequency",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "md_forces",
"dtypeStr": "f",
"name": "x_castep_improved_energy_total",
......@@ -1472,6 +1480,62 @@
"superNames": [
"x_castep_section_ts_scf"
]
}, {
"description": "Iteration number",
"dtypeStr": "i",
"name": "x_castep_tddft_iteration",
"shape": [],
"superNames": [
"x_castep_section_tddft"
]
}, {
"description": "Iteration wall time (s)",
"dtypeStr": "f",
"name": "x_castep_wall_time",
"shape": [],
"superNames": [
"x_castep_section_tddft"
]
}, {
"description": "state number",
"dtypeStr": "i",
"name": "x_castep_state_number",
"shape": [],
"superNames": [
"x_castep_section_tddft"
]
}, {
"description": "state energy",
"dtypeStr": "f",
"name": "x_castep_state_energy",
"shape": [],
"superNames": [
"x_castep_section_tddft"
]
}, {
"description": "state energy error",
"dtypeStr": "f",
"name": "x_castep_state_energy_error",
"shape": [],
"superNames": [
"x_castep_section_tddft"
]
}, {
"description": "calculation time",
"dtypeStr": "f",
"name": "x_castep_tddft_calculation_time",
"shape": [],
"superNames": [
"x_castep_section_tddft"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "x_castep_section_tddft",
"superNames": [
"section_system"
]
}, {
"description": "-",
"kindStr": "type_section",
......
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