Commit 6220ff1e authored by Martina Stella's avatar Martina Stella
Browse files

some new feat

parent 70b2d244
......@@ -759,6 +759,7 @@
"description": "ts_energy_forces_pro_store",
"dtypeStr": "C",
"name": "x_castep_ts_forces_pro_store",
"repeats": true,
"shape": [],
"superNames": [
"x_castep_section_ts_product_store"
......@@ -787,6 +788,7 @@
"description": "ts_energy_positions_pro_store",
"dtypeStr": "C",
"name": "x_castep_ts_positions_pro_store",
"repeats": true,
"shape": [],
"superNames": [
"x_castep_section_ts_product_store"
......@@ -873,6 +875,7 @@
"description": "ts_cell_vectors_pro",
"dtypeStr": "C",
"name": "x_castep_ts_cell_vectors_pro_store",
"repeats": true,
"shape": [],
"superNames": [
"x_castep_section_ts_product_store"
......@@ -1020,7 +1023,7 @@
"x_castep_section_ts_parameters"
]
}, {
"description": "ts_force_tolerance",
"description": "ts_force_tolerance (eV/A)",
"dtypeStr": "f",
"name": "x_castep_ts_force_tolerance",
"shape": [],
......@@ -1028,7 +1031,7 @@
"x_castep_section_ts_parameters"
]
}, {
"description": "ts_displacement_tolerance",
"description": "ts_displacement_tolerance (A)",
"dtypeStr": "f",
"name": "x_castep_ts_displacement_tolerance",
"shape": [],
......@@ -1245,6 +1248,14 @@
"superNames": [
"x_castep_section_density_mixing_parameters"
]
}, {
"description": "charge_density_mixing_cut_off_energy_for_mixing (A)",
"dtypeStr": "f",
"name": "x_castep_cut_off_energy_for_mixing",
"shape": [],
"superNames": [
"x_castep_section_density_mixing_parameters"
]
}, {
"description": "Population_analysis_cutoff_(A)",
"dtypeStr": "f",
......
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