Commit 4e4c298e authored by Luca's avatar Luca

Polished version, after normalization

parent 2b92b274
......@@ -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"
}]
}
......@@ -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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