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" }] } -- GitLab