to lowercase, public exploded

parent 4f5db678
...@@ -80,9 +80,9 @@ ...@@ -80,9 +80,9 @@
"units": "N" "units": "N"
}, },
{ {
"description": "Forces acting on the atoms, calculated as minus gradient of energy_total_T0, **without** constraints. The derivatives with respect to displacements of the nuclei are evaluated in Cartesian coordinates. These forces may contain unitary transformations (center-of-mass translations and rigid rotations for non-periodic systems) that are normally filtered separately (see atom_forces_T0 for the filtered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are also considered separately (see atom_forces_T0 for the filtered counterpart).", "description": "Forces acting on the atoms, calculated as minus gradient of energy_total_t0, **without** constraints. The derivatives with respect to displacements of the nuclei are evaluated in Cartesian coordinates. These forces may contain unitary transformations (center-of-mass translations and rigid rotations for non-periodic systems) that are normally filtered separately (see atom_forces_t0 for the filtered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are also considered separately (see atom_forces_t0 for the filtered counterpart).",
"dtypeStr": "f", "dtypeStr": "f",
"name": "atom_forces_T0_raw", "name": "atom_forces_t0_raw",
"repeats": true, "repeats": true,
"shape": [ "shape": [
"number_of_atoms", "number_of_atoms",
...@@ -94,9 +94,9 @@ ...@@ -94,9 +94,9 @@
"units": "N" "units": "N"
}, },
{ {
"description": "Forces acting on the atoms, calculated as minus gradient of energy_total_T0, **including** constraints, if present. The derivatives with respect to displacements of the nuclei are evaluated in Cartesian coordinates. In addition, these forces are obtained by filtering out the unitary transformations (center-of-mass translations and rigid rotations for non-periodic systems, see atom_forces_free_T0_raw for the unfiltered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are also included (see atom_forces_free_T0_raw for the unfiltered counterpart).", "description": "Forces acting on the atoms, calculated as minus gradient of energy_total_t0, **including** constraints, if present. The derivatives with respect to displacements of the nuclei are evaluated in Cartesian coordinates. In addition, these forces are obtained by filtering out the unitary transformations (center-of-mass translations and rigid rotations for non-periodic systems, see atom_forces_free_T0_raw for the unfiltered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are also included (see atom_forces_free_T0_raw for the unfiltered counterpart).",
"dtypeStr": "f", "dtypeStr": "f",
"name": "atom_forces_T0", "name": "atom_forces_t0",
"repeats": true, "repeats": true,
"shape": [ "shape": [
"number_of_atoms", "number_of_atoms",
...@@ -109,10 +109,8 @@ ...@@ -109,10 +109,8 @@
}, },
{ {
"description": "The types of forces acting on the atoms (i.e., minus derivatives of the specific type of energy with respect to the atom position).", "description": "The types of forces acting on the atoms (i.e., minus derivatives of the specific type of energy with respect to the atom position).",
"dtypeStr": "f",
"kindStr": "type_abstract_document_content", "kindStr": "type_abstract_document_content",
"name": "atom_forces_type", "name": "atom_forces_type",
"repeats": true,
"superNames": [ "superNames": [
"section_single_configuration_calculation" "section_single_configuration_calculation"
] ]
...@@ -569,7 +567,7 @@ ...@@ -569,7 +567,7 @@
"units": "J" "units": "J"
}, },
{ {
"description": "Unique string identifying the basis set used for the final wavefunctions calculated with XC_method. It might identify a class of basis sets, often matches one of the strings given in any of basis_set_name.", "description": "Unique string identifying the basis set used for the final wavefunctions calculated with xc_method. It might identify a class of basis sets, often matches one of the strings given in any of basis_set_name.",
"dtypeStr": "C", "dtypeStr": "C",
"name": "basis_set", "name": "basis_set",
"shape": [], "shape": [],
...@@ -618,7 +616,7 @@ ...@@ -618,7 +616,7 @@
}, },
{ {
"derived": true, "derived": true,
"description": "String that represents the method used to calculate the energy_current. If the method is perturbative, this string does not describe the starting point method, the latter being referenced to by section_method_to_method_refs. For self-consistent field (SCF) ab initio calculations, for example, this is composed by concatenating XC_method_current and basis_set. See [calculation_method_current wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/calculation-method-current) for the details.", "description": "String that represents the method used to calculate the energy_current. If the method is perturbative, this string does not describe the starting point method, the latter being referenced to by section_method_to_method_refs. For self-consistent field (SCF) ab initio calculations, for example, this is composed by concatenating xc_method_current and basis_set. See [calculation_method_current wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/calculation-method-current) for the details.",
"dtypeStr": "C", "dtypeStr": "C",
"name": "calculation_method_current", "name": "calculation_method_current",
"repeats": false, "repeats": false,
...@@ -838,7 +836,6 @@ ...@@ -838,7 +836,6 @@
"description": "Properties defining the current configuration.", "description": "Properties defining the current configuration.",
"kindStr": "type_abstract_document_content", "kindStr": "type_abstract_document_content",
"name": "configuration_core", "name": "configuration_core",
"repeats": false,
"superNames": [ "superNames": [
"section_system" "section_system"
] ]
...@@ -1077,7 +1074,7 @@ ...@@ -1077,7 +1074,7 @@
"units": "J" "units": "J"
}, },
{ {
"description": "Electronic kinetic energy as defined in XC_method during the self-consistent field (SCF) iterations.", "description": "Electronic kinetic energy as defined in xc_method during the self-consistent field (SCF) iterations.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "electronic_kinetic_energy_scf_iteration", "name": "electronic_kinetic_energy_scf_iteration",
"repeats": false, "repeats": false,
...@@ -1089,7 +1086,7 @@ ...@@ -1089,7 +1086,7 @@
"units": "J" "units": "J"
}, },
{ {
"description": "Self-consistent electronic kinetic energy as defined in XC_method.", "description": "Self-consistent electronic kinetic energy as defined in xc_method.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "electronic_kinetic_energy", "name": "electronic_kinetic_energy",
"repeats": false, "repeats": false,
...@@ -1107,7 +1104,7 @@ ...@@ -1107,7 +1104,7 @@
"repeats": false, "repeats": false,
"shape": [], "shape": [],
"superNames": [ "superNames": [
"settings_XC" "settings_xc"
] ]
}, },
{ {
...@@ -1121,13 +1118,13 @@ ...@@ -1121,13 +1118,13 @@
] ]
}, },
{ {
"description": "Correlation (C) energy calculated with the method described in XC_functional.", "description": "Correlation (C) energy calculated with the method described in xc_functional.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "energy_C", "name": "energy_c",
"repeats": false, "repeats": false,
"shape": [], "shape": [],
"superNames": [ "superNames": [
"energy_type_C" "energy_type_c"
], ],
"units": "J" "units": "J"
}, },
...@@ -1183,7 +1180,7 @@ ...@@ -1183,7 +1180,7 @@
] ]
}, },
{ {
"description": "Entropy correction to the potential energy to compensate for the change in occupation so that forces at finite T do not need to keep the change of occupation in account. The array lists the values of the entropy correction for each self-consistent field (SCF) iteration. Defined consistently with XC_method.", "description": "Entropy correction to the potential energy to compensate for the change in occupation so that forces at finite T do not need to keep the change of occupation in account. The array lists the values of the entropy correction for each self-consistent field (SCF) iteration. Defined consistently with xc_method.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "energy_correction_entropy_scf_iteration", "name": "energy_correction_entropy_scf_iteration",
"repeats": false, "repeats": false,
...@@ -1195,7 +1192,7 @@ ...@@ -1195,7 +1192,7 @@
"units": "J" "units": "J"
}, },
{ {
"description": "Entropy correction to the potential energy to compensate for the change in occupation so that forces at finite T do not need to keep the change of occupation in account. Defined consistently with XC_method.", "description": "Entropy correction to the potential energy to compensate for the change in occupation so that forces at finite T do not need to keep the change of occupation in account. Defined consistently with xc_method.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "energy_correction_entropy", "name": "energy_correction_entropy",
"repeats": false, "repeats": false,
...@@ -1207,7 +1204,7 @@ ...@@ -1207,7 +1204,7 @@
"units": "J" "units": "J"
}, },
{ {
"description": "Correction to the density-density electrostatic energy in the sum of eigenvalues (that uses the mixed density on one side), and the fully consistent density-density electrostatic energy during the self-consistent field (SCF) iterations. Defined consistently with XC_method.", "description": "Correction to the density-density electrostatic energy in the sum of eigenvalues (that uses the mixed density on one side), and the fully consistent density-density electrostatic energy during the self-consistent field (SCF) iterations. Defined consistently with xc_method.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "energy_correction_hartree_scf_iteration", "name": "energy_correction_hartree_scf_iteration",
"repeats": false, "repeats": false,
...@@ -1219,7 +1216,7 @@ ...@@ -1219,7 +1216,7 @@
"units": "J" "units": "J"
}, },
{ {
"description": "Correction to the density-density electrostatic energy in the sum of eigenvalues (that uses the mixed density on one side), and the fully consistent density-density electrostatic energy. Defined consistently with XC_method.", "description": "Correction to the density-density electrostatic energy in the sum of eigenvalues (that uses the mixed density on one side), and the fully consistent density-density electrostatic energy. Defined consistently with xc_method.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "energy_correction_hartree", "name": "energy_correction_hartree",
"repeats": false, "repeats": false,
...@@ -1267,7 +1264,7 @@ ...@@ -1267,7 +1264,7 @@
"units": "J" "units": "J"
}, },
{ {
"description": "Free energy per atom (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with XC_method during the self-consistent field (SCF) iterations.", "description": "Free energy per atom (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with xc_method during the self-consistent field (SCF) iterations.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "energy_free_per_atom_scf_iteration", "name": "energy_free_per_atom_scf_iteration",
"repeats": false, "repeats": false,
...@@ -1280,7 +1277,7 @@ ...@@ -1280,7 +1277,7 @@
}, },
{ {
"derived": true, "derived": true,
"description": "Free energy per atom (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with XC_method.", "description": "Free energy per atom (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with xc_method.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "energy_free_per_atom", "name": "energy_free_per_atom",
"repeats": false, "repeats": false,
...@@ -1292,7 +1289,7 @@ ...@@ -1292,7 +1289,7 @@
"units": "J" "units": "J"
}, },
{ {
"description": "Free energy (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with the method described in XC_method during the self-consistent field (SCF) iterations.", "description": "Free energy (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with the method described in xc_method during the self-consistent field (SCF) iterations.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "energy_free_scf_iteration", "name": "energy_free_scf_iteration",
"repeats": false, "repeats": false,
...@@ -1304,7 +1301,7 @@ ...@@ -1304,7 +1301,7 @@
"units": "J" "units": "J"
}, },
{ {
"description": "Free energy (nuclei + electrons) (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with the method described in XC_method.", "description": "Free energy (nuclei + electrons) (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with the method described in xc_method.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "energy_free", "name": "energy_free",
"repeats": false, "repeats": false,
...@@ -1316,7 +1313,7 @@ ...@@ -1316,7 +1313,7 @@
"units": "J" "units": "J"
}, },
{ {
"description": "Error in the Hartree (electrostatic) potential energy during each self-consistent field (SCF) iteration. Defined consistently with XC_method.", "description": "Error in the Hartree (electrostatic) potential energy during each self-consistent field (SCF) iteration. Defined consistently with xc_method.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "energy_hartree_error_scf_iteration", "name": "energy_hartree_error_scf_iteration",
"repeats": false, "repeats": false,
...@@ -1329,7 +1326,7 @@ ...@@ -1329,7 +1326,7 @@
"units": "J" "units": "J"
}, },
{ {
"description": "Error in the Hartree (electrostatic) potential energy. Defined consistently with XC_method.", "description": "Error in the Hartree (electrostatic) potential energy. Defined consistently with xc_method.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "energy_hartree_error", "name": "energy_hartree_error",
"repeats": false, "repeats": false,
...@@ -1342,9 +1339,9 @@ ...@@ -1342,9 +1339,9 @@
"units": "J" "units": "J"
}, },
{ {
"description": "Scaled exact-exchange energy that depends on the mixing parameter of the functional. For example in hybrid functionals, the exchange energy is given as a linear combination of exact-energy and exchange energy of an approximate DFT functional; the exact exchange energy multiplied by the mixing coefficient of the hybrid functional would be stored in this metadata. Defined consistently with XC_method.", "description": "Scaled exact-exchange energy that depends on the mixing parameter of the functional. For example in hybrid functionals, the exchange energy is given as a linear combination of exact-energy and exchange energy of an approximate DFT functional; the exact exchange energy multiplied by the mixing coefficient of the hybrid functional would be stored in this metadata. Defined consistently with xc_method.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "energy_hartree_fock_X_scaled", "name": "energy_hartree_fock_x_scaled",
"repeats": false, "repeats": false,
"shape": [], "shape": [],
"superNames": [ "superNames": [
...@@ -1354,15 +1351,15 @@ ...@@ -1354,15 +1351,15 @@
"units": "J" "units": "J"
}, },
{ {
"description": "Converged exact-exchange (Hartree-Fock) energy. Defined consistently with XC_method.", "description": "Converged exact-exchange (Hartree-Fock) energy. Defined consistently with xc_method.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "energy_hartree_fock_X", "units": "J",
"name": "energy_hartree_fock_x",
"repeats": false, "repeats": false,
"shape": [], "shape": [],
"superNames": [ "superNames": [
"energy_type_X" "energy_type_x"
], ]
"units": "J"
}, },
{ {
"description": "Value of the energy calculated with the method calculation_method_current. Depending on calculation_method_kind it might be a total energy or only a correction.", "description": "Value of the energy calculated with the method calculation_method_current. Depending on calculation_method_kind it might be a total energy or only a correction.",
...@@ -1378,7 +1375,7 @@ ...@@ -1378,7 +1375,7 @@
}, },
{ {
"derived": true, "derived": true,
"description": "Value of the energy per atom, where the energy is defined as the sum of the eigenvalues of the Hamiltonian matrix given by XC_method, during each self-consistent field (SCF) iteration.", "description": "Value of the energy per atom, where the energy is defined as the sum of the eigenvalues of the Hamiltonian matrix given by xc_method, during each self-consistent field (SCF) iteration.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "energy_sum_eigenvalues_per_atom_scf_iteration", "name": "energy_sum_eigenvalues_per_atom_scf_iteration",
"repeats": false, "repeats": false,
...@@ -1391,7 +1388,7 @@ ...@@ -1391,7 +1388,7 @@
}, },
{ {
"derived": true, "derived": true,
"description": "Value of the energy per atom, where the energy is defined as the sum of the eigenvalues of the Hamiltonian matrix given by XC_method.", "description": "Value of the energy per atom, where the energy is defined as the sum of the eigenvalues of the Hamiltonian matrix given by xc_method.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "energy_sum_eigenvalues_per_atom", "name": "energy_sum_eigenvalues_per_atom",
"repeats": false, "repeats": false,
...@@ -1403,7 +1400,7 @@ ...@@ -1403,7 +1400,7 @@
"units": "J" "units": "J"
}, },
{ {
"description": "Sum of the eigenvalues of the Hamiltonian matrix defined by XC_method, during each self-consistent field (SCF) iteration.", "description": "Sum of the eigenvalues of the Hamiltonian matrix defined by xc_method, during each self-consistent field (SCF) iteration.",
"dtypeStr": "f", "dtypeStr": "f",
"name": "energy_sum_eigenvalues_scf_iteration", "name": "energy_sum_eigenvalues_scf_iteration",
"repeats": false, "repeats": false