add section_single_configuration_calculation in dmol3

meta_info/nomad_meta_info/dmol3.nomadmetainfo.json

@@ -183,8 +183,9 @@
       "dtypeStr": "f",
       "name": "dmol3_mulliken_population",
       "shape": [],
+      "repeats": true,
       "superNames": [
-        "section_system_description"
+        "dmol3_section_mulliken_population"
       ]
     }, {
       "description": "dmol3 Nuclear_EFG",
@@ -417,6 +418,13 @@
       "superNames": [
         "section_single_configuration_calculation"
       ]
+    }, {
+      "description": "Mulliken Population Analysis Section",
+      "kindStr": "type_section",
+      "name": "dmol3_section_mulliken_population",
+      "superNames": [
+        "section_single_configuration_calculation"
+      ]
     }, {
       "description": "dmol3 spin polarization",
       "dtypeStr": "C",
@@ -449,15 +457,5 @@
       "superNames": [
         "section_scf_iteration"
       ]
-    }, {
-      "description": "Single total energy ",
-      "dtypeStr": "f",
-      "name": "dmol3_total_energy",
-      "repeats": true,
-      "shape": [],
-      "superNames": [
-        "section_scf_iteration"
-      ],
-      "units": "J"
-    }]
+    }] 
 }