added exciting forces

parent eb858359
......@@ -615,6 +615,36 @@
"x_exciting_section_atoms_group"
]
}, {
"description": "x component of the force acting on the atom",
"dtypeStr": "f",
"name": "x_exciting_geometry_atom_forces_x",
"repeats": true,
"shape": [],
"superNames": [
"section_single_configuration_calculation"
],
"units": "N"
}, {
"description": "y component of the force acting on the atom",
"dtypeStr": "f",
"name": "x_exciting_geometry_atom_forces_y",
"repeats": true,
"shape": [],
"superNames": [
"section_single_configuration_calculation"
],
"units": "N"
},{
"description": "z component of the force acting on the atom",
"dtypeStr": "f",
"name": "x_exciting_geometry_atom_forces_z",
"repeats": true,
"shape": [],
"superNames": [
"section_single_configuration_calculation"
],
"units": "N"
},{
"description": "x component of atomic position",
"dtypeStr": "f",
"name": "x_exciting_geometry_atom_positions_x",
......@@ -784,6 +814,13 @@
"superNames": [
"section_system"
]
}, {
"description": "time for scf in geometry optimization",
"dtypeStr": "f",
"name": "x_exciting_geometry_dummy",
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Hartree energy",
"dtypeStr": "f",
......
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