From 25ad98e62fd60d27781ebee8be1c678ddfd48fa3 Mon Sep 17 00:00:00 2001
From: Franz Knuth <knuth@fhi-berlin.mpg.de>
Date: Thu, 11 Feb 2016 12:50:03 +0100
Subject: [PATCH] common: reworked atomic_multipoles
---
.../nomad_meta_info/common.nomadmetainfo.json | 16 ++++++++++++----
1 file changed, 12 insertions(+), 4 deletions(-)
diff --git a/meta_info/nomad_meta_info/common.nomadmetainfo.json b/meta_info/nomad_meta_info/common.nomadmetainfo.json
index 92ba89b..2d2c766 100644
--- a/meta_info/nomad_meta_info/common.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/common.nomadmetainfo.json
@@ -166,16 +166,24 @@
"section_atomic_multipoles"
]
}, {
- "description": "l and m value of the multipoles",
+ "description": "Tuples of l and m values for which the atomic multipoles are given. The integer numbers for m have a different meaning depending on atomic_multipole_m_kind and this is described in the [m\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/public-wiki/wikis/m-kind).",
"dtypeStr": "i",
"name": "atomic_multipole_lm",
"shape": [
- 2,
- "section_atomic_multipoles"
+ "number_of_atomic_multipoles",
+ 2
],
"superNames": [
"section_atomic_multipoles"
]
+ }, {
+ "description": "String describing what the integer numbers of m in atomic_multipole_lm mean as described in the [m\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/public-wiki/wikis/m-kind).",
+ "dtypeStr": "C",
+ "name": "atomic_multipole_m_kind",
+ "shape": [],
+ "superNames": [
+ "section_atomic_multipoles"
+ ]
}, {
"description": "value of the dipole (or monopole/charge for l = 0) of each atom calculated of atomic_multipole_kind",
"dtypeStr": "f",
@@ -1620,7 +1628,7 @@
"section_k_band"
]
}, {
- "description": "string describing the method used to obtain the multipoles",
+ "description": "number of lm combinations for which atomic multipoles are given",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_atomic_multipoles",
--
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