Commit 48116474 authored by Micael Oliveira's avatar Micael Oliveira Committed by Mohamed, Fawzi Roberto (fawzi)

Added local_rotations.

parent 533e68b4
......@@ -1689,6 +1689,19 @@
"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",
......
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