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nomad-meta-info
Commit 021ec969 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
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to lowercase, public exploded

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meta_info/nomad_meta_info/public.nomadmetainfo.json
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......@@ -80,9 +80,9 @@
"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",
"name": "atom_forces_T0_raw",
"name": "atom_forces_t0_raw",
"repeats": true,
"shape": [
"number_of_atoms",
......@@ -94,9 +94,9 @@
"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",
"name": "atom_forces_T0",
"name": "atom_forces_t0",
"repeats": true,
"shape": [
"number_of_atoms",
......@@ -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).",
"dtypeStr": "f",
"kindStr": "type_abstract_document_content",
"name": "atom_forces_type",
"repeats": true,
"superNames": [
"section_single_configuration_calculation"
]
......@@ -569,7 +567,7 @@
"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",
"name": "basis_set",
"shape": [],
......@@ -618,7 +616,7 @@
},
{
"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",
"name": "calculation_method_current",
"repeats": false,
......@@ -838,7 +836,6 @@
"description": "Properties defining the current configuration.",
"kindStr": "type_abstract_document_content",
"name": "configuration_core",
"repeats": false,
"superNames": [
"section_system"
]
......@@ -1077,7 +1074,7 @@
"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",
"name": "electronic_kinetic_energy_scf_iteration",
"repeats": false,
......@@ -1089,7 +1086,7 @@
"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",
"name": "electronic_kinetic_energy",
"repeats": false,
......@@ -1107,7 +1104,7 @@
"repeats": false,
"shape": [],
"superNames": [
"settings_XC"
"settings_xc"
]
},
{
......@@ -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",
"name": "energy_C",
"name": "energy_c",
"repeats": false,
"shape": [],
"superNames": [
"energy_type_C"
"energy_type_c"
],
"units": "J"
},
......@@ -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",
"name": "energy_correction_entropy_scf_iteration",
"repeats": false,
......@@ -1195,7 +1192,7 @@
"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",
"name": "energy_correction_entropy",
"repeats": false,
......@@ -1207,7 +1204,7 @@
"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",
"name": "energy_correction_hartree_scf_iteration",
"repeats": false,
......@@ -1219,7 +1216,7 @@
"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",
"name": "energy_correction_hartree",
"repeats": false,
......@@ -1267,7 +1264,7 @@
"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",
"name": "energy_free_per_atom_scf_iteration",
"repeats": false,
......@@ -1280,7 +1277,7 @@
},
{
"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",
"name": "energy_free_per_atom",
"repeats": false,
......@@ -1292,7 +1289,7 @@
"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",
"name": "energy_free_scf_iteration",
"repeats": false,
......@@ -1304,7 +1301,7 @@
"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",
"name": "energy_free",
"repeats": false,
......@@ -1316,7 +1313,7 @@
"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",
"name": "energy_hartree_error_scf_iteration",
"repeats": false,
......@@ -1329,7 +1326,7 @@
"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",
"name": "energy_hartree_error",
"repeats": false,
......@@ -1342,9 +1339,9 @@
"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",
"name": "energy_hartree_fock_X_scaled",
"name": "energy_hartree_fock_x_scaled",
"repeats": false,
"shape": [],
"superNames": [
......@@ -1354,15 +1351,15 @@
"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",
"name": "energy_hartree_fock_X",
"units": "J",
"name": "energy_hartree_fock_x",
"repeats": false,
"shape": [],
"superNames": [
"energy_type_X"
],
"units": "J"
"energy_type_x"
]
},
{
"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 @@
},
{
"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",
"name": "energy_sum_eigenvalues_per_atom_scf_iteration",
"repeats": false,
......@@ -1391,7 +1388,7 @@
},
{
"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",
"name": "energy_sum_eigenvalues_per_atom",
"repeats": false,
......@@ -1403,7 +1400,7 @@
"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",
"name": "energy_sum_eigenvalues_scf_iteration",
"repeats": false,
......@@ -1415,7 +1412,7 @@
"units": "J"
},
{
"description": "Sum of the eigenvalues of the Hamiltonian matrix defined by XC_method.",
"description": "Sum of the eigenvalues of the Hamiltonian matrix defined by xc_method.",
"dtypeStr": "f",
"name": "energy_sum_eigenvalues",
"repeats": false,
......@@ -1427,9 +1424,9 @@
"units": "J"
},
{
"description": "Value of the total energy per atom, calculated with the method described in XC_method and extrapolated to $T=0$, based on a free-electron gas argument.",
"description": "Value of the total energy per atom, calculated with the method described in xc_method and extrapolated to $T=0$, based on a free-electron gas argument.",
"dtypeStr": "f",
"name": "energy_T0_per_atom",
"name": "energy_t0_per_atom",
"repeats": false,
"shape": [],
"superNames": [
......@@ -1457,7 +1454,7 @@
]
},
{
"description": "Value of the total electronic energy calculated with the method described in XC_method during each self-consistent field (SCF) iteration.",
"description": "Value of the total electronic energy calculated with the method described in xc_method during each self-consistent field (SCF) iteration.",
"dtypeStr": "f",
"name": "energy_total_scf_iteration",
"repeats": false,
......@@ -1469,9 +1466,9 @@
"units": "J"
},
{
"description": "Value of the total energy, calculated with the method described in XC_method per atom extrapolated to $T=0$, based on a free-electron gas argument, during each self-consistent field (SCF) iteration.",
"description": "Value of the total energy, calculated with the method described in xc_method per atom extrapolated to $T=0$, based on a free-electron gas argument, during each self-consistent field (SCF) iteration.",
"dtypeStr": "f",
"name": "energy_total_T0_per_atom_scf_iteration",
"name": "energy_total_t0_per_atom_scf_iteration",
"repeats": false,
"shape": [],
"superNames": [
......@@ -1482,9 +1479,9 @@
},
{
"derived": true,
"description": "Value of the total energy, calculated with the method described in XC_method per atom extrapolated to $T=0$, based on a free-electron gas argument.",
"description": "Value of the total energy, calculated with the method described in xc_method per atom extrapolated to $T=0$, based on a free-electron gas argument.",
"dtypeStr": "f",
"name": "energy_total_T0_per_atom",
"name": "energy_total_t0_per_atom",
"repeats": false,
"shape": [],
"superNames": [
......@@ -1494,9 +1491,9 @@
"units": "J"
},
{
"description": "Value of the total energy (or equivalently free energy), calculated with the method described in XC_method and extrapolated to $T=0$, based on a free-electron gas argument, during each self-consistent field (SCF) iteration.",
"description": "Value of the total energy (or equivalently free energy), calculated with the method described in xc_method and extrapolated to $T=0$, based on a free-electron gas argument, during each self-consistent field (SCF) iteration.",
"dtypeStr": "f",
"name": "energy_total_T0_scf_iteration",
"name": "energy_total_t0_scf_iteration",
"repeats": false,
"shape": [],
"superNames": [
......@@ -1506,9 +1503,9 @@
"units": "J"
},
{
"description": "Value of the total energy (or equivalently free energy), calculated with the method described in XC_method and extrapolated to $T=0$, based on a free-electron gas argument.",
"description": "Value of the total energy (or equivalently free energy), calculated with the method described in xc_method and extrapolated to $T=0$, based on a free-electron gas argument.",
"dtypeStr": "f",
"name": "energy_total_T0",
"name": "energy_total_t0",
"repeats": false,
"shape": [],
"superNames": [
......@@ -1518,7 +1515,7 @@
"units": "J"
},
{
"description": "Value of the total energy, calculated with the method described in XC_method and extrapolated to $T=0$, based on a free-electron gas argument.",
"description": "Value of the total energy, calculated with the method described in xc_method and extrapolated to $T=0$, based on a free-electron gas argument.",
"dtypeStr": "f",
"name": "energy_total",
"repeats": false,
......@@ -1531,34 +1528,25 @@
},
{
"description": "This metadata stores the correlation (C) energy.",
"dtypeStr": "f",
"kindStr": "type_abstract_document_content",
"name": "energy_type_C",
"shape": [],
"name": "energy_type_c",
"superNames": [
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
]
},
{
"description": "This metadata stores an energy used as reference point.",
"dtypeStr": "f",
"kindStr": "type_abstract_document_content",
"name": "energy_type_reference",
"shape": [],
"superNames": [
"energy_value"
],
"units": "J"
]
},
{
"description": "This metadata stores the converged van der Waals energy.",
"dtypeStr": "f",
"kindStr": "type_abstract_document_content",
"name": "energy_type_van_der_Waals",
"repeats": false,
"shape": [],
"name": "energy_type_van_der_waals",
"superNames": [
"energy_component",
"section_single_configuration_calculation"
......@@ -1566,27 +1554,21 @@
},
{
"description": "This metadata stores the exchange-correlation (XC) energy.",
"dtypeStr": "f",
"kindStr": "type_abstract_document_content",
"name": "energy_type_XC",
"shape": [],
"name": "energy_type_xc",
"superNames": [
"energy_component",