Commit be40b715 authored by Ihrig, Arvid Conrad (ari)'s avatar Ihrig, Arvid Conrad (ari)
Browse files

Turbomole: geometry-optimization related parameters

parent 86ca64b2
......@@ -608,6 +608,51 @@
"superNames": [
"section_method"
]
}, {
"description": "geometry optimization convergence criterion - Root Mean Square of displacements",
"dtypeStr": "f",
"name": "x_turbomole_geometry_optimization_geometry_change_rms",
"shape": [],
"superNames": [
"section_sampling_method"
],
"units": "m"
}, {
"description": "geometry optimization convergence criterion - Root Mean Square of forces",
"dtypeStr": "f",
"name": "x_turbomole_geometry_optimization_threshold_force_rms",
"shape": [],
"superNames": [
"section_sampling_method"
],
"units": "N"
}, {
"description": "geometry optimization trust region - maximum radius",
"dtypeStr": "f",
"name": "x_turbomole_geometry_optimization_trustregion_max",
"shape": [],
"superNames": [
"section_sampling_method"
],
"units": "m"
}, {
"description": "geometry optimization trust region - minimum radius",
"dtypeStr": "f",
"name": "x_turbomole_geometry_optimization_trustregion_min",
"shape": [],
"superNames": [
"section_sampling_method"
],
"units": "m"
}, {
"description": "geometry optimization trust region - initial radius",
"dtypeStr": "f",
"name": "x_turbomole_geometry_optimization_trustregion_initial",
"shape": [],
"superNames": [
"section_sampling_method"
],
"units": "m"
}, {
"description": "Irreducible representation the eigenstates belong to.",
"dtypeStr": "C",
......
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