From fe243ebcc799b9eb627c35fd6df61272922e9ffe Mon Sep 17 00:00:00 2001
From: Micael Oliveira <micael.oliveira@mpsd.mpg.de>
Date: Mon, 23 Jan 2017 14:22:58 +0100
Subject: [PATCH] Added local_rotations.
---
meta_info/nomad_meta_info/public.nomadmetainfo.json | 13 +++++++++++++
1 file changed, 13 insertions(+)
diff --git a/meta_info/nomad_meta_info/public.nomadmetainfo.json b/meta_info/nomad_meta_info/public.nomadmetainfo.json
index eb98072..9b42252 100644
--- a/meta_info/nomad_meta_info/public.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/public.nomadmetainfo.json
@@ -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",
--
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