From 4e4c298e88ffde3a0c0bf4bc118f66ad6fe78c7b Mon Sep 17 00:00:00 2001
From: Luca <ghiringhelli@fhi-berlin.mpg.de>
Date: Fri, 15 Apr 2016 00:10:31 +0200
Subject: [PATCH] Polished version, after normalization

---
 .../nomad_meta_info/common.nomadmetainfo.json |  62 +++----
 .../nomad_meta_info/public.nomadmetainfo.json | 170 +++++++++---------
 2 files changed, 116 insertions(+), 116 deletions(-)

diff --git a/meta_info/nomad_meta_info/common.nomadmetainfo.json b/meta_info/nomad_meta_info/common.nomadmetainfo.json
index 30475d0..60f6db0 100644
--- a/meta_info/nomad_meta_info/common.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/common.nomadmetainfo.json
@@ -102,6 +102,37 @@
       "superNames": [
         "section_constraint"
       ]
+    }, {
+      "description": "Component of the correlation (C) energy at the GGA (or MetaGGA) level using the self-consistent density of the target XC functional (full unscaled value, i.e., not scaled due to exact-exchange mixing).",
+      "dtypeStr": "f",
+      "name": "energy_C_mGGA",
+      "repeats": false,
+      "shape": [],
+      "superNames": [
+        "energy_type_C"
+      ],
+      "units": "J"
+    }, {
+      "description": "Component of the exchange (X) energy at the GGA (or MetaGGA) level, using the self consistent density of the target functional, scaled accordingly to the mixing parameter.",
+      "dtypeStr": "f",
+      "name": "energy_X_mGGA_scaled",
+      "repeats": false,
+      "shape": [],
+      "superNames": [
+        "energy_component",
+        "section_single_configuration_calculation"
+      ],
+      "units": "J"
+    }, {
+      "description": "Component of the exchange (X) energy at the GGA (or MetaGGA) level using the self consistent density of the target functional (full unscaled value, i.e., not scaled due to exact-exchange mixing).",
+      "dtypeStr": "f",
+      "name": "energy_X_mGGA",
+      "repeats": false,
+      "shape": [],
+      "superNames": [
+        "energy_type_X"
+      ],
+      "units": "J"
     }, {
       "description": "List of the indexes involved in this interaction. The fist atom has index 1, the last atom index number_of_topology_atoms.",
       "dtypeStr": "i",
@@ -371,36 +402,5 @@
       "superNames": [
         "section_topology"
       ]
-    }, {
-      "description": "Component of the correlation (C) energy at the GGA (or MetaGGA) level using the self-consistent density of the target XC functional (full unscaled value, i.e., not scaled due to exact-exchange mixing).",
-      "dtypeStr": "f",
-      "name": "energy_C_mGGA",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_type_C"
-      ],
-      "units": "J"
-    }, {
-      "description": "Component of the exchange (X) energy at the GGA (or MetaGGA) level, using the self consistent density of the target functional, scaled accordingly to the mixing parameter.",
-      "dtypeStr": "f",
-      "name": "energy_X_mGGA_scaled",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_component",
-        "section_single_configuration_calculation"
-      ],
-      "units": "J"
-    }, {
-      "description": "Component of the exchange (X) energy at the GGA (or MetaGGA) level using the self consistent density of the target functional (full unscaled value, i.e., not scaled due to exact-exchange mixing).",
-      "dtypeStr": "f",
-      "name": "energy_X_mGGA",
-      "repeats": false,
-      "shape": [],
-      "superNames": [
-        "energy_type_X"
-      ],
-      "units": "J"
     }]
 }
diff --git a/meta_info/nomad_meta_info/public.nomadmetainfo.json b/meta_info/nomad_meta_info/public.nomadmetainfo.json
index c820a28..b89500b 100644
--- a/meta_info/nomad_meta_info/public.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/public.nomadmetainfo.json
@@ -1100,7 +1100,7 @@
         "error_estimate_partial"
       ]
     }, {
-      "derived": true,    
+      "derived": true,
       "description": "Average value of energy-like frame_sequence_conserved_quantity, and its standard deviation, over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
       "dtypeStr": "f",
       "name": "frame_sequence_conserved_quantity_stats",
@@ -1142,7 +1142,7 @@
         "section_frame_sequence"
       ]
     }, {
-      "derived": true,        
+      "derived": true,
       "description": "Average kinetic energy and its standard deviation over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
       "dtypeStr": "f",
       "name": "frame_sequence_kinetic_energy_stats",
@@ -1178,7 +1178,7 @@
         "section_frame_sequence"
       ]
     }, {
-      "derived": true,        
+      "derived": true,
       "description": "Average potential energy and its standard deviation over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). ",
       "dtypeStr": "f",
       "name": "frame_sequence_potential_energy_stats",
@@ -1201,7 +1201,7 @@
       ],
       "units": "J"
     }, {
-      "derived": true,            
+      "derived": true,
       "description": "Average pressure (one third of the trace of the stress tensor) and standard deviation over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
       "dtypeStr": "f",
       "name": "frame_sequence_pressure_stats",
@@ -1224,7 +1224,7 @@
       ],
       "units": "Pa"
     }, {
-      "derived": true,                
+      "derived": true,
       "description": "Average temperature and its standard deviation over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
       "dtypeStr": "f",
       "name": "frame_sequence_temperature_stats",
@@ -1277,7 +1277,7 @@
         "section_frame_sequence_user_quantity"
       ]
     }, {
-      "derived": true,        
+      "derived": true,
       "description": "Average of frame_sequence_user_quantity and its standard deviation in this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
       "dtypeStr": "f",
       "name": "frame_sequence_user_quantity_stats",
@@ -1307,6 +1307,41 @@
       "superNames": [
         "section_frame_sequence"
       ]
+    }, {
+      "description": "Maximum total-energy change between two geometry optimization steps, as convergence criterion of the geometry_optimization_method. A geometry optimization is considered converged when the total-energy change between two geometry optimization steps is below the threshold (possibly in combination with other criteria)",
+      "dtypeStr": "f",
+      "name": "geometry_optimization_energy_change",
+      "shape": [],
+      "superNames": [
+        "settings_geometry_optimization"
+      ],
+      "units": "J"
+    }, {
+      "description": "Maximum displacement of the nuclei between two geometry optimization steps as convergence criterion of the geometry_optimization_method. A geometry optimization is considered converged when the maximum among the displacements of the nuclei between two geometry optimization steps is below the threshold (possibly in combination with other criteria)",
+      "dtypeStr": "f",
+      "name": "geometry_optimization_geometry_change",
+      "shape": [],
+      "superNames": [
+        "settings_geometry_optimization"
+      ],
+      "units": "m"
+    }, {
+      "description": "Algorithm for the geometry optimization. Allowed values are listed in the [geometry_optimization_method wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/geometry-optimization-method).",
+      "dtypeStr": "C",
+      "name": "geometry_optimization_method",
+      "shape": [],
+      "superNames": [
+        "settings_geometry_optimization"
+      ]
+    }, {
+      "description": "Maximum force modulus as convergence criterion of the geometry_optimization_method. A geometry optimization is considered converged when the maximum modulus of the force on one atom is below this threshold (possibly in combination with other criteria)",
+      "dtypeStr": "f",
+      "name": "geometry_optimization_threshold_force",
+      "shape": [],
+      "superNames": [
+        "settings_geometry_optimization"
+      ],
+      "units": "N"
     }, {
       "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, as defined in a section_basis_set_atom_centered that is referred to.",
       "dtypeStr": "r",
@@ -1853,6 +1888,23 @@
       "superNames": [
         "section_sampling_method"
       ]
+    }, {
+      "description": "Information on the scf procedure.",
+      "kindStr": "type_abstract_document_content",
+      "name": "scf_info",
+      "repeats": true,
+      "shape": [],
+      "superNames": [
+        "section_single_configuration_calculation"
+      ]
+    }, {
+      "description": "Maximum allowed number of scf iterations.",
+      "dtypeStr": "f",
+      "name": "scf_max_iteration",
+      "shape": [],
+      "superNames": [
+        "settings_scf"
+      ]
     }, {
       "description": "Number of scf iterations at DFT level.",
       "dtypeStr": "i",
@@ -1863,14 +1915,14 @@
         "scf_info"
       ]
     }, {
-      "description": "Information on the scf procedure.",
-      "kindStr": "type_abstract_document_content",
-      "name": "scf_info",
-      "repeats": true,
+      "description": "Maximum allowed number of scf iterations. The scf is considered converged when the total-energy change between two scf cycels is below the threshold (possibly in combination with other criteria)",
+      "dtypeStr": "f",
+      "name": "scf_threshold_energy_change",
       "shape": [],
       "superNames": [
-        "section_single_configuration_calculation"
-      ]
+        "settings_scf"
+      ],
+      "units": "J"
     }, {
       "description": "Section collecting the information on a atom projected density of states (DOS) evaluation.",
       "kindStr": "type_section",
@@ -2086,6 +2138,13 @@
       "superNames": [
         "settings_post_hartree_fock"
       ]
+    }, {
+      "description": "Parameters controlling the geometry optimization",
+      "kindStr": "type_abstract_document_content",
+      "name": "settings_geometry_optimization",
+      "superNames": [
+        "section_sampling_method"
+      ]
     }, {
       "description": "GW-method parameters.",
       "kindStr": "type_abstract_document_content",
@@ -2120,9 +2179,9 @@
         "settings_post_hartree_fock"
       ]
     }, {
-      "description": "Parameters controlling the Monte-Carlo sampling.",
+      "description": "Parameters controlling the metadynamics sampling.",
       "kindStr": "type_abstract_document_content",
-      "name": "settings_Monte_Carlo",
+      "name": "settings_metadynamics",
       "superNames": [
         "section_sampling_method"
       ]
@@ -2134,26 +2193,19 @@
         "section_sampling_method"
       ]
     }, {
-      "description": "Parameters controlling the metadynamics sampling.",
+      "description": "Møller–Plesset perturbation theory parameters.",
       "kindStr": "type_abstract_document_content",
-      "name": "settings_metadynamics",
+      "name": "settings_moller_plesset_perturbation_theory",
       "superNames": [
-        "section_sampling_method"
+        "settings_post_hartree_fock"
       ]
     }, {
-      "description": "Parameters controlling the geometry optimization",
+      "description": "Parameters controlling the Monte-Carlo sampling.",
       "kindStr": "type_abstract_document_content",
-      "name": "settings_geometry_optimization",
+      "name": "settings_Monte_Carlo",
       "superNames": [
         "section_sampling_method"
       ]
-    }, {
-      "description": "Møller–Plesset perturbation theory parameters.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_moller_plesset_perturbation_theory",
-      "superNames": [
-        "settings_post_hartree_fock"
-      ]
     }, {
       "description": "Multireference single and double configuration interaction method parameters.",
       "kindStr": "type_abstract_document_content",
@@ -2182,6 +2234,13 @@
       "superNames": [
         "section_run"
       ]
+    }, {
+      "description": "Parameters connected with the convergence of the scf iterations.",
+      "kindStr": "type_abstract_document_content",
+      "name": "settings_scf",
+      "superNames": [
+        "section_method"
+      ]
     }, {
       "description": "Parameters and information connected with self-interaction correction (SIC) method used.",
       "kindStr": "type_abstract_document_content",
@@ -2231,13 +2290,6 @@
       "superNames": [
         "section_method"
       ]
-    }, {
-      "description": "Parameters connected with the convergence of the scf iterations.",
-      "kindStr": "type_abstract_document_content",
-      "name": "settings_scf",
-      "superNames": [
-        "section_method"
-      ]
     }, {
       "description": "Simulation cell (lattice vectors). The first index is x,y,z and the second index the lattice vector.",
       "dtypeStr": "f",
@@ -2774,57 +2826,5 @@
       "superNames": [
         "settings_XC"
       ]
-    }, {
-      "description": "Algorithm for the geometry optimization. Allowed values are listed in the [geometry_optimization_method wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/geometry-optimization-method).",
-      "dtypeStr": "C",
-      "name": "geometry_optimization_method",
-      "shape": [],
-      "superNames": [
-        "settings_geometry_optimization"
-      ]
-    }, {
-      "description": "Maximum force modulus as convergence criterion of the geometry_optimization_method. A geometry optimization is considered converged when the maximum modulus of the force on one atom is below this threshold (possibly in combination with other criteria)",
-      "dtypeStr": "f",
-      "name": "geometry_optimization_threshold_force",
-      "shape": [],
-      "superNames": [
-        "settings_geometry_optimization"
-      ],
-      "units": "N"      
-    }, {
-      "description": "Maximum total-energy change between two geometry optimization steps, as convergence criterion of the geometry_optimization_method. A geometry optimization is considered converged when the total-energy change between two geometry optimization steps is below the threshold (possibly in combination with other criteria)",
-      "dtypeStr": "f",
-      "name": "geometry_optimization_energy_change",
-      "shape": [],
-      "superNames": [
-        "settings_geometry_optimization"
-      ],
-      "units": "J"      
-    }, {
-      "description": "Maximum displacement of the nuclei between two geometry optimization steps as convergence criterion of the geometry_optimization_method. A geometry optimization is considered converged when the maximum among the displacements of the nuclei between two geometry optimization steps is below the threshold (possibly in combination with other criteria)",
-      "dtypeStr": "f",
-      "name": "geometry_optimization_geometry_change",
-      "shape": [],
-      "superNames": [
-        "settings_geometry_optimization"
-      ],
-      "units": "m"      
-    }, {
-      "description": "Maximum allowed number of scf iterations.",
-      "dtypeStr": "f",
-      "name": "scf_max_iteration",
-      "shape": [],
-      "superNames": [
-        "settings_scf"
-      ]
-    }, {
-      "description": "Maximum allowed number of scf iterations. The scf is considered converged when the total-energy change between two scf cycels is below the threshold (possibly in combination with other criteria)",
-      "dtypeStr": "f",
-      "name": "scf_threshold_energy_change",
-      "shape": [],
-      "superNames": [
-        "settings_scf"
-      ],
-      "units": "J"      
     }]
 }
-- 
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