Commit fe243ebc authored by Micael Oliveira's avatar Micael Oliveira

Added local_rotations.

parent ce141abe
......@@ -1671,6 +1671,19 @@
"configuration_core"
],
"units": "m"
}, {
"description": "A rotation matrix defining the orientation of each atom. If the rotation matrix only needs to be specified for some atoms, the remaining atoms should set it to the zero matrix (not the identity!)",
"dtypeStr": "f",
"name": "local_rotations",
"repeats": false,
"shape": [
"number_of_atoms",
3,
3
],
"superNames": [
"section_system"
]
}, {
"description": "An array of the dimension of number_of_atoms where each atom (identified by the index in the array) is assigned to an atom-centered basis set, for this section_single_configuration_calculation. The actual definition of the atom-centered basis set is in the section_basis_set_atom_centered that is referred to by this metadata.",
"dtypeStr": "r",
......
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