From b8a0410708febc4148f4d7bc8408d2e5cfc1059c Mon Sep 17 00:00:00 2001
From: Aliaksei Mazheika <mazh@labdev-nomad.esc.rzg.mpg.de>
Date: Tue, 27 Sep 2016 18:21:35 +0200
Subject: [PATCH] Turbomole: changed meta for eigenvalues, occupations, irrep
---
.../nomad_meta_info/turbomole.nomadmetainfo.json | 12 ++----------
1 file changed, 2 insertions(+), 10 deletions(-)
diff --git a/meta_info/nomad_meta_info/turbomole.nomadmetainfo.json b/meta_info/nomad_meta_info/turbomole.nomadmetainfo.json
index b4f9477..08286eb 100644
--- a/meta_info/nomad_meta_info/turbomole.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/turbomole.nomadmetainfo.json
@@ -784,7 +784,7 @@
"repeats": true,
"shape": [],
"superNames": [
- "x_turbomole_section_irrep_list"
+ "x_turbomole_section_eigenvalues_list"
]
}, {
"description": "Irreducible representation of the eigenstate",
@@ -793,7 +793,7 @@
"repeats": true,
"shape": [],
"superNames": [
- "x_turbomole_section_irrep_list"
+ "x_turbomole_section_eigenvalues_list"
]
}, {
"description": "Number of iteration",
@@ -985,14 +985,6 @@
"name": "x_turbomole_XC_functional_type",
"repeats": true,
"superNames": ["x_turbomole_section_functionals"]
- }, {
- "description": "section for one list of eigenvalues",
- "kindStr": "type_section",
- "name": "x_turbomole_section_irrep_list",
- "repeats": true,
- "superNames": [
- "x_turbomole_section_eigenvalues_spin"
- ]
}, {
"description": "section for one list of eigenvalues",
"kindStr": "type_section",
--
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