added metadata for geometry optimization

parent 1b7f0ffd
......@@ -28,6 +28,22 @@
"section_single_configuration_calculation"
],
"units": "N"
},{
"description": "Geometry optimization method",
"dtypeStr": "C",
"name": "x_exciting_geometry_optimization_method",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Geometry optimization step",
"dtypeStr": "i",
"name": "x_exciting_geometry_optimization_step",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "core correction to the Force acting on the atoms.",
"dtypeStr": "f",
......@@ -571,7 +587,25 @@
"superNames": [
"x_exciting_section_atoms_group"
]
}, {
},{
"description": "number to identify the atoms of a species in the geometry optimization",
"dtypeStr": "C",
"name": "x_exciting_atom_number",
"repeats": true,
"shape": [],
"superNames": [
"x_exciting_section_atoms_group"
]
}, {
"description": "labels of atoms in geometry optimization",
"dtypeStr": "C",
"name": "x_exciting_atom_label",
"repeats": true,
"shape": [],
"superNames": [
"x_exciting_section_atoms_group"
]
}, {
"description": "number to identify the atoms of a species on which a magnetic field is applied",
"dtypeStr": "C",
"name": "x_exciting_MT_external_magnetic_field_atom_number",
......@@ -760,6 +794,31 @@
"section_scf_iteration"
],
"units": "J"
},{
"description": "section for geometry optimization",
"kindStr": "type_section",
"name": "x_exciting_section_geometry_optimization",
"superNames": [
"section_run"
]
}, {
"description": "Maximum force magnitude in geometry optimization",
"dtypeStr": "f",
"name": "x_exciting_maximum_force_magnitude",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
],
"units": "N"
}, {
"description": "Value of threshold for the force modulus as convergence criterion of the geometry_optimization_method used in exciting",
"dtypeStr": "f",
"name": "x_exciting_geometry_optimization_threshold_force",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
],
"units": "N"
}, {
"description": "Hartree energy final",
"dtypeStr": "f",
......
Markdown is supported
0%
or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment