From e9a6d9933a3c1e7d2e530ee1edd9e374d89b881c Mon Sep 17 00:00:00 2001
From: Honghui Shang <shanghui.ustc@gmail.com>
Date: Wed, 30 Mar 2016 18:18:04 +0200
Subject: [PATCH] OUPUT is done for dmol3
---
.../nomad_meta_info/dmol3.nomadmetainfo.json | 102 ++++++++++++++++++
1 file changed, 102 insertions(+)
diff --git a/meta_info/nomad_meta_info/dmol3.nomadmetainfo.json b/meta_info/nomad_meta_info/dmol3.nomadmetainfo.json
index 6ac4f5a..2ff18bd 100644
--- a/meta_info/nomad_meta_info/dmol3.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/dmol3.nomadmetainfo.json
@@ -451,6 +451,108 @@
"superNames": [
"section_method"
]
+ },
+
+
+
+ {
+ "description": "dmol3 binding energy at every SCF",
+ "dtypeStr": "f",
+ "name": "dmol3_binding_energy_scf_iteration",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ],
+ "units": "J"
+ },
+
+
+ {
+ "description": "dmol3 convergence at every SCF",
+ "dtypeStr": "f",
+ "name": "dmol3_convergence_scf_iteration",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ },
+
+ {
+ "description": "dmol3 time at every SCF",
+ "dtypeStr": "f",
+ "name": "dmol3_time_scf_iteration",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ },
+
+ {
+ "description": "dmol3 iteration number at every SCF",
+ "dtypeStr": "i",
+ "name": "dmol3_number_scf_iteration",
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ]
+ },
+
+ {
+ "description": "Single eigenvalue",
+ "dtypeStr": "f",
+ "name": "dmol3_eigenvalue_eigenvalue",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "section_eigenvalues"
+ ],
+ "units": "J"
+ },
+
+ {
+ "description": "Occupation of single eigenfunction",
+ "dtypeStr": "f",
+ "name": "dmol3_eigenvalue_occupation",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "section_eigenvalues"
+ ]
+ },
+
+
+ {
+ "description": "Single total energy ",
+ "dtypeStr": "f",
+ "name": "dmol3_total_energy",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "section_scf_iteration"
+ ],
+ "units": "J"
+ },
+
+
+
+ {
+ "description": "Hirshfeld Population Analysis",
+ "dtypeStr": "f",
+ "name": "dmol3_hirshfeld_population",
+ "shape": [],
+ "superNames": [
+ "section_system_description"
+ ]
+ },
+
+ {
+ "description": "Mulliken Population Analysis",
+ "dtypeStr": "f",
+ "name": "dmol3_mulliken_population",
+ "shape": [],
+ "superNames": [
+ "section_system_description"
+ ]
}
]
--
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