common.nomadmetainfo.json 25.7 KB
Newer Older
1 2
{
  "type": "nomad_meta_info_1_0",
3
  "description": "Common meta info, not specific to any code",
4 5 6
  "dependencies": [ {
      "relativePath": "public.nomadmetainfo.json"
    }],
7
  "metaInfos": [ {
Luca's avatar
Luca committed
8
      "description": "Charge of each atom in the molecule.",
9 10
      "dtypeStr": "f",
      "name": "atom_in_molecule_charge",
11 12 13 14 15
      "shape": [
        "number_of_atoms_in_molecule"
      ],
      "superNames": [
        "settings_atom_in_molecule"
Luca's avatar
Luca committed
16 17
      ],
      "units": "C"
18 19
    }, {
      "description": "Name (label) of each atom in the molecule.",
20 21
      "dtypeStr": "C",
      "name": "atom_in_molecule_name",
22 23 24 25 26 27 28
      "shape": [
        "number_of_atoms_in_molecule"
      ],
      "superNames": [
        "settings_atom_in_molecule"
      ]
    }, {
29 30 31 32 33 34
      "description": "Reference to the atom type of each atom in the molecule.",
      "dtypeStr": "r",
      "name": "atom_in_molecule_to_atom_type_ref",
      "referencedSections": [
        "section_atom_type"
      ],
35 36 37 38 39 40 41
      "shape": [
        "number_of_atoms_in_molecule"
      ],
      "superNames": [
        "settings_atom_in_molecule"
      ]
    }, {
42
      "description": "Table mapping atom to molecules: the first column is the index of the molecule and the second column the index of the atom, signifying that the atom in the second column belongs to the molecule in the first column in the same row.",
43 44 45 46 47 48 49
      "dtypeStr": "i",
      "name": "atom_to_molecule",
      "shape": [
        "number_of_topology_atoms",
        2
      ],
      "superNames": [
50
        "section_topology"
51 52
      ]
    }, {
53
      "description": "Charge of the atom type.",
Chibani, Wael (wlc)'s avatar
Chibani, Wael (wlc) committed
54
      "dtypeStr": "f",
55
      "name": "atom_type_charge",
56 57 58
      "shape": [],
      "superNames": [
        "section_atom_type"
59 60
      ],
      "units": "C"
61
    }, {
62
      "description": "Mass of the atom type.",
Chibani, Wael (wlc)'s avatar
Chibani, Wael (wlc) committed
63
      "dtypeStr": "f",
64 65 66 67
      "name": "atom_type_mass",
      "shape": [],
      "superNames": [
        "section_atom_type"
Chibani, Wael (wlc)'s avatar
Chibani, Wael (wlc) committed
68 69
      ],
      "units": "kg"
70
    }, {
71
      "description": "Name (label) of the atom type.",
72
      "dtypeStr": "C",
73
      "name": "atom_type_name",
74 75 76 77
      "shape": [],
      "superNames": [
        "section_atom_type"
      ]
78
    }, {
79 80 81
      "description": "List of the indexes involved in this constraint. The fist atom has index 1, the last number_of_topology_atoms.",
      "dtypeStr": "i",
      "name": "constraint_atoms",
82
      "shape": [
83 84
        "number_of_constraints",
        "number_of_atoms_per_constraint"
85 86
      ],
      "superNames": [
87 88
        "section_constraint"
      ]
89
    }, {
90
      "description": "Short and unique name for this constraint type. Valid names are described in the [constraint\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/constraint-kind).",
91
      "dtypeStr": "C",
92
      "name": "constraint_kind",
93 94
      "shape": [],
      "superNames": [
95 96 97 98 99 100 101 102 103
        "section_constraint"
      ]
    }, {
      "description": "Explicit constraint parameters for this kind of constraint (depending on the constraint type, some might be given implicitly through other means).",
      "dtypeStr": "D",
      "name": "constraint_parameters",
      "shape": [],
      "superNames": [
        "section_constraint"
104
      ]
Luca's avatar
Luca committed
105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125
    }, {
      "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"
126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158
    }, {
      "description": "Fermi energy (separates occupied from unoccupied single-particle states in metals)",
      "dtypeStr": "f",
      "name": "energy_reference_fermi",
      "repeats": false,
      "shape": ["number_of_spin_channels"],
      "superNames": [
        "energy_type_reference",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems)",
      "dtypeStr": "f",
      "name": "energy_reference_highest_occupied",
      "repeats": false,
      "shape": ["number_of_spin_channels"],
      "superNames": [
        "energy_type_reference",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems)",
      "dtypeStr": "f",
      "name": "energy_reference_lowest_unoccupied",
      "repeats": false,
      "shape": ["number_of_spin_channels"],
      "superNames": [
        "energy_type_reference",
        "section_single_configuration_calculation"
      ],
      "units": "J"
159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191
    }, {
      "description": "Fermi energy (separates occupied from unoccupied single-particle states in metals) during the self-consistent field (SCF) iterations.",
      "dtypeStr": "f",
      "name": "energy_reference_fermi_iteration",
      "repeats": false,
      "shape": ["number_of_spin_channels"],
      "superNames": [
        "energy_type_reference",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems) during the self-consistent field (SCF) iterations.",
      "dtypeStr": "f",
      "name": "energy_reference_highest_occupied_iteration",
      "repeats": false,
      "shape": ["number_of_spin_channels"],
      "superNames": [
        "energy_type_reference",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems) during the self-consistent field (SCF) iterations.",
      "dtypeStr": "f",
      "name": "energy_reference_lowest_unoccupied_iteration",
      "repeats": false,
      "shape": ["number_of_spin_channels"],
      "superNames": [
        "energy_type_reference",
        "section_scf_iteration"
      ],
      "units": "J"
Luca's avatar
Luca committed
192 193 194 195 196 197 198 199 200 201
    }, {
      "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"
202
    }, {
203
      "description": "List of the indexes involved in this interaction. The fist atom has index 1, the last atom index number_of_topology_atoms.",
204
      "dtypeStr": "i",
205
      "name": "interaction_atoms",
206
      "shape": [
207 208
        "number_of_interactions",
        "number_of_atoms_per_interaction"
209 210
      ],
      "superNames": [
211
        "section_interaction"
212
      ]
213
    }, {
214
      "description": "Short and unique name for this interaction type. Valid names are described in the [interaction\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/interaction-kind).",
215
      "dtypeStr": "C",
216
      "name": "interaction_kind",
217 218
      "shape": [],
      "superNames": [
219
        "section_interaction"
220
      ]
221
    }, {
222 223 224 225
      "description": "Explicit interaction parameters for this kind of interaction (depending on the interaction_kind some might be given implicitly through other means).",
      "dtypeStr": "D",
      "name": "interaction_parameters",
      "shape": [],
226
      "superNames": [
227
        "section_interaction"
228
      ]
Luca's avatar
Luca committed
229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248
    }, {
      "description": "Reference to an atom-centered basis set defined in section_basis_set_atom_centered and to the atom kind as defined in section_method_atom_kind.",
      "dtypeStr": "r",
      "name": "mapping_section_method_basis_set_atom_centered",
      "referencedSections": [
        "section_method_atom_kind",
        "section_basis_set_atom_centered"
      ],
      "shape": [
        "number_of_basis_sets_atom_centered",
        2
      ],
      "superNames": [
        "section_method_basis_set"
      ]
    }, {
      "description": "Reference to a cell-associated basis set.",
      "dtypeStr": "r",
      "name": "mapping_section_method_basis_set_cell_associated",
      "referencedSections": [
249
        "section_basis_set_cell_dependent"
Luca's avatar
Luca committed
250 251 252 253 254 255
      ],
      "shape": [],
      "superNames": [
        "section_method_basis_set"
      ]
    }, {
256
      "description": "String describing the use of the basis set, i.e, if it used for expanding a wavefunction or an electron density. Allowed values are listed in the [basis\\_set\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-kind).",
Luca's avatar
Luca committed
257 258 259 260 261 262
      "dtypeStr": "C",
      "name": "method_basis_set_kind",
      "shape": [],
      "superNames": [
        "section_method_basis_set"
      ]
Luca's avatar
Luca committed
263 264 265 266 267 268 269 270 271 272 273
    }, {
      "description": "Reference to the topology and force fields to be used.",
      "dtypeStr": "r",
      "name": "method_to_topology_ref",
      "referencedSections": [
        "section_topology"
      ],
      "shape": [],
      "superNames": [
        "section_method"
      ]
274
    }, {
275 276 277
      "description": "List of the indexes involved in this constraint. The fist atom has index 1, the last index is number_of_atoms_in_molecule.",
      "dtypeStr": "i",
      "name": "molecule_constraint_atoms",
278
      "shape": [
279 280
        "number_of_molecule_constraints",
        "number_of_atoms_per_molecule_constraint"
281
      ],
282
      "superNames": [
283 284
        "section_molecule_constraint"
      ]
285
    }, {
286 287 288 289
      "description": "Short and unique name for this constraint type. Valid names are described in the [constraint\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/constraint-kind).",
      "dtypeStr": "C",
      "name": "molecule_constraint_kind",
      "shape": [],
290
      "superNames": [
291
        "section_molecule_constraint"
292 293
      ]
    }, {
294 295 296 297
      "description": "Explicit constraint parameters for this kind of constraint (depending on the constraint type some might be given implicitly through other means).",
      "dtypeStr": "D",
      "name": "molecule_constraint_parameters",
      "shape": [],
298
      "superNames": [
299
        "section_molecule_constraint"
300 301
      ]
    }, {
Luca's avatar
Luca committed
302
      "description": "List of the indexes involved in this bonded interaction within a molecule. The first atom has index 1, the last index is number_of_atoms_in_.",
303 304
      "dtypeStr": "i",
      "name": "molecule_interaction_atoms",
305
      "shape": [
306 307
        "number_of_molecule_interactions",
        "number_of_atoms_per_molecule_interaction"
308
      ],
309
      "superNames": [
310
        "section_molecule_interaction"
311 312
      ]
    }, {
313 314 315 316
      "description": "Short and unique name for this interaction type, used for bonded interactions for atoms in a molecule. Valid names are described in the [interaction\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/interaction-kind).",
      "dtypeStr": "C",
      "name": "molecule_interaction_kind",
      "shape": [],
317
      "superNames": [
318
        "section_molecule_interaction"
319 320
      ]
    }, {
321 322 323 324
      "description": "Explicit interaction parameters for this kind of interaction (depending on the interaction type some might be given implicitly through other means), used for bonded interactions for atoms in a molecule.",
      "dtypeStr": "D",
      "name": "molecule_interaction_parameters",
      "shape": [],
325
      "superNames": [
326
        "section_molecule_interaction"
327
      ]
328
    }, {
329 330 331 332 333 334
      "description": "Mapping from molecules to molecule types.",
      "dtypeStr": "r",
      "name": "molecule_to_molecule_type_map",
      "referencedSections": [
        "section_molecule_type"
      ],
335
      "shape": [
336
        "number_of_topology_molecules"
337
      ],
338
      "superNames": [
339
        "section_topology"
340 341
      ]
    }, {
342
      "description": "Name of the molecule.",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
343
      "dtypeStr": "C",
344
      "name": "molecule_type_name",
345
      "shape": [],
346
      "superNames": [
347
        "section_molecule_type"
348 349
      ]
    }, {
350 351 352 353
      "description": "Number of atoms in this molecule.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_atoms_in_molecule",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
354
      "shape": [],
355
      "superNames": [
356
        "section_molecule_type"
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
357 358
      ]
    }, {
359
      "description": "Number of atoms involved in this constraint.",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
360
      "dtypeStr": "i",
361 362
      "kindStr": "type_dimension",
      "name": "number_of_atoms_per_constraint",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
363 364
      "shape": [],
      "superNames": [
365
        "section_constraint"
366 367
      ]
    }, {
368 369 370 371
      "description": "Number of atoms involved in this interaction.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_atoms_per_interaction",
372 373
      "shape": [],
      "superNames": [
374
        "section_interaction"
375
      ]
376
    }, {
377 378 379 380
      "description": "Number of atoms, in this molecule, involved in this constraint.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_atoms_per_molecule_constraint",
381 382
      "shape": [],
      "superNames": [
383
        "section_molecule_constraint"
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
384 385
      ]
    }, {
386 387 388 389
      "description": "Number of atoms, in this molecule, involved in this interaction.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_atoms_per_molecule_interaction",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
390 391
      "shape": [],
      "superNames": [
392
        "section_molecule_interaction"
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
393
      ]
Luca's avatar
Luca committed
394 395 396 397 398 399 400 401 402
    }, {
      "description": "String describing the use of the basis set, i.e, if it used for expanding a wavefunction or an electron density. Allowed values are listed in the [basis\\_set\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-kind).",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_basis_sets_atom_centered",
      "shape": [],
      "superNames": [
        "section_method_basis_set"
      ]
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
403
    }, {
404 405 406 407
      "description": "Number of constraints of this type.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_constraints",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
408 409
      "shape": [],
      "superNames": [
410
        "section_constraint"
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
411
      ]
412 413 414 415 416 417 418 419 420
    }, {
      "description": "Number of electrons in system",
      "dtypeStr": "f",
      "name": "number_of_electrons",
      "repeats": false,
      "shape": ["number_of_spin_channels"],
      "superNames": [
        "configuration_core"
      ]
421
    }, {
422 423 424 425
      "description": "Number of interactions of this type.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_interactions",
426 427
      "shape": [],
      "superNames": [
428 429
        "section_interaction"
      ]
430
    }, {
431 432 433 434
      "description": "Number of constraints of this type.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_molecule_constraints",
435 436
      "shape": [],
      "superNames": [
437
        "section_molecule_constraint"
438
      ]
439
    }, {
440 441 442 443
      "description": "Number of bonded interactions of this type.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_molecule_interactions",
444
      "shape": [],
445
      "superNames": [
446
        "section_molecule_interaction"
447 448
      ]
    }, {
449 450 451 452
      "description": "Number of atoms in the system described by this topology.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_topology_atoms",
453 454
      "shape": [],
      "superNames": [
455
        "section_topology"
456 457
      ]
    }, {
458 459 460 461
      "description": "Number of molecules in the system, as described by this topology.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_topology_molecules",
462 463
      "shape": [],
      "superNames": [
464
        "section_topology"
465
      ]
466
    }, {
467 468 469
      "description": "Section describing a type of atom in the system.",
      "kindStr": "type_section",
      "name": "section_atom_type",
470
      "superNames": [
471
        "section_topology"
472
      ]
473
    }, {
474 475 476
      "description": "Section describing a constraint between arbitrary atoms.",
      "kindStr": "type_section",
      "name": "section_constraint",
477
      "superNames": [
478 479
        "section_topology",
        "settings_constraint"
480 481
      ]
    }, {
482 483 484
      "description": "Section containing the description of a bonded interaction between arbitrary atoms.",
      "kindStr": "type_section",
      "name": "section_interaction",
485
      "superNames": [
486 487
        "section_topology",
        "settings_interaction"
488
      ]
Luca's avatar
Luca committed
489 490 491 492 493 494 495
    }, {
      "description": "This section contains the definition of the basis sets that are defined independently of the atomic configuration.",
      "kindStr": "type_section",
      "name": "section_method_basis_set",
      "superNames": [
        "section_method"
      ]
496
    }, {
497 498 499
      "description": "Section describing a constraint between atoms within a molecule.",
      "kindStr": "type_section",
      "name": "section_molecule_constraint",
500
      "superNames": [
501 502
        "section_molecule_type",
        "settings_constraint"
503 504
      ]
    }, {
505 506 507
      "description": "Section describing a bonded interaction between atoms within a molecule.",
      "kindStr": "type_section",
      "name": "section_molecule_interaction",
508
      "superNames": [
509 510
        "section_molecule_type",
        "settings_interaction"
511
      ]
512
    }, {
513 514 515
      "description": "Section describing a type of molecule in the system.",
      "kindStr": "type_section",
      "name": "section_molecule_type",
516
      "superNames": [
517
        "section_topology"
518
      ]
519
    }, {
520 521 522
      "description": "Section containing the definition of topology (connectivity among atoms in force fileds), force field, and constraints of a system.",
      "kindStr": "type_section",
      "name": "section_topology",
523
      "superNames": [
524
        "section_run"
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
525
      ]
526
    }, {
527
      "description": "Parameters of an atom within a molecule.",
528
      "kindStr": "type_abstract_document_content",
529
      "name": "settings_atom_in_molecule",
530
      "superNames": [
531
        "section_molecule_type"
532
      ]
Luca's avatar
Luca committed
533 534 535 536 537 538 539 540 541 542
    }, {
      "description": "Some parameters that describe a constraint",
      "kindStr": "type_abstract_document_content",
      "name": "settings_constraint",
      "superNames": []
    }, {
      "description": "Some parameters that describe a bonded interaction.",
      "kindStr": "type_abstract_document_content",
      "name": "settings_interaction",
      "superNames": []
543
    }, {
544
      "description": "A unique string idenfiying the force field defined in this section. Strategies to define it are discussed in the [topology\\_force\\_field\\_name](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/topology-force-field-name).",
545 546 547 548 549 550
      "dtypeStr": "C",
      "name": "topology_force_field_name",
      "shape": [],
      "superNames": [
        "section_topology"
      ]
551 552 553 554 555 556 557 558 559 560
    }, {
      "description": "Reference to the topology used for this system; if not given, the trivial topology should be assumed.",
      "dtypeStr": "r",
      "name": "topology_ref",
      "referencedSections": [
        "section_topology"
      ],
      "repeats": false,
      "shape": [],
      "superNames": [
561
        "section_system"
562
      ]
563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628
    }, {
      "description": "DFT+U: Type of orbitals used for projection in order to calculate occupation numbers. Valid names are described in the [dft\\_plus\\_u\\_projection\\_type wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/dft-plus-u-projection-type).",
      "name": "dft_plus_u_projection_type",
      "dtypeStr": "C",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Type of DFT+U functional (such as DFT/DFT+U double-counting compensation). Valid names are described in the [dft\\_plus\\_u\\_functional wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/dft-plus-u-functional).",
      "name": "dft_plus_u_functional",
      "dtypeStr": "C",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Section for DFT+U-settings of a single orbital",
      "name": "section_dft_plus_u_orbital",
      "kindStr": "type_section",
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "DFT+U-orbital setting: atom index (references index of atom_labels/atom_positions)",
      "name": "dft_plus_u_orbital_atom",
      "dtypeStr": "i",
      "shape": [],
      "superNames": [
        "section_dft_plus_u_orbital"
      ]
    }, {
      "description": "DFT+U-orbital setting: orbital label (normally (n,l)), notation: '3d', '4f', ...",
      "name": "dft_plus_u_orbital_label",
      "dtypeStr": "C",
      "shape": [],
      "superNames": [
        "section_dft_plus_u_orbital"
      ]
    }, {
      "description": "DFT+U-orbital setting: value U (on-site Coulomb interaction)",
      "name": "dft_plus_u_orbital_U",
      "dtypeStr": "f",
      "shape": [],
      "superNames": [
        "energy_value",
        "section_dft_plus_u_orbital"
      ]
    }, {
      "description": "DFT+U-orbital setting: value J (exchange interaction)",
      "name": "dft_plus_u_orbital_J",
      "dtypeStr": "f",
      "shape": [],
      "superNames": [
        "energy_value",
        "section_dft_plus_u_orbital"
      ]
    }, {
      "description": "DFT+U-orbital setting: value U_{effective} (U-J), if implementation uses it",
      "name": "dft_plus_u_orbital_U_effective",
      "dtypeStr": "f",
      "shape": [],
      "superNames": [
        "energy_value",
        "section_dft_plus_u_orbital"
      ]
629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676
    }, {
      "description": "Excited states properties.",
      "kindStr": "type_section",
      "name": "section_excited_states",
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Number of excited states.",
      "name": "number_of_excited_states",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "shape": [],
      "superNames": [
        "section_excited_states"
      ]
    }, {
      "description": "Excitation energies.",
      "name": "excitation_energies",
      "dtypeStr": "f",
      "shape": [
        "number_of_excited_states"
      ],
      "superNames": [
        "energy_value",
        "section_excited_states"
      ]
    }, {
      "description": "Excited states oscillator strengths.",
      "name": "oscillator_strengths",
      "dtypeStr": "f",
      "shape": [
        "number_of_excited_states"
      ],
      "superNames": [
        "section_excited_states"
      ]
    }, {
      "description": "Transition dipole moments.",
      "name": "transition_dipole_moments",
      "dtypeStr": "f",
      "shape": [
        "number_of_excited_states",
        3
      ],
      "superNames": [
        "section_excited_states"
      ]
677 678 679 680 681
    }, {
      "name": "section_repository_info",
      "kindStr": "type_section",
      "superNames": [ "section_run" ],
      "description": "Section containing information about the original upload to NOMAD repository"
682 683 684 685 686
    }, {
      "name": "upload_id",
      "dtypeStr": "i",
      "superNames": [ "section_repository_info" ],
      "description": "Unique ID of the upload 'block' (upload could have been split into many archives)"
687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746
    }, {
      "name": "section_uploader",
      "kindStr": "type_section",
      "superNames": [ "section_repository_info" ],
      "description": "Information about the person who uploaded the data to NOMAD repository"
    }, {
      "name": "uploader_first_name",
      "dtypeStr": "C",
      "superNames": [ "section_uploader" ],
      "description": "First name of the uploader to NOMAD repository (includes middle names)"
    }, {
      "name": "uploader_last_name",
      "dtypeStr": "C",
      "superNames": [ "section_uploader" ],
      "description": "Last name of the uploader to NOMAD repository"
    }, {
      "name": "section_coauthor_info",
      "kindStr": "type_section",
      "superNames": [ "section_repository_info" ],
      "description": "Information about the coauthors of data uploaded to NOMAD repository"
    }, {
      "name": "coauthor_first_name",
      "dtypeStr": "C",
      "superNames": [ "section_coauthor_info" ],
      "description": "First name of a coauthor of NOMAD repository data (includes middle names)"
    }, {
      "name": "coauthor_last_name",
      "dtypeStr": "C",
      "superNames": [ "section_coauthor_info" ],
      "description": "Last name of a coauthor to NOMAD repository data"
    }, {
      "name": "upload_comment",
      "dtypeStr": "C",
      "superNames": [ "section_repository_info" ],
      "description": "Comment on data uploaded to NOMAD repository"
    }, {
      "name": "upload_date",
      "dtypeStr": "f",
      "superNames": [ "section_repository_info" ],
      "description": "Date/time when the data was uploaded to NOMAD repository (offset from *Unix epoch* (00:00:00 UTC on 1 January 1970) in seconds)"
    }, {
      "name": "section_repository_dataset",
      "kindStr": "kind_section",
      "superNames": [ "section_repository_info" ],
      "description": "NOMAD repository dataset tagging info"
    }, {
      "name": "dataset_name",
      "dtypeStr": "C",
      "superNames": [ "section_repository_dataset" ],
      "description": "Name of NOMAD repository dataset"
    }, {
      "name": "repository_pid",
      "dtypeStr": "C",
      "superNames": [ "section_repository_info" ],
      "description": "Permanent identifier of a file/calculation in NOMAD repository"
    }, {
      "name": "repository_uri",
      "dtypeStr": "C",
      "superNames": [ "section_repository_info" ],
      "description": "URI referring to the parsed file in the original upload to repository (equivalent of mainFileUri before repackaging)"
747
    }]
748
}