common.nomadmetainfo.json 38.5 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
      ]
105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163
    }, {
      "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).",
      "dtypeStr": "C",
      "name": "dft_plus_u_functional",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "DFT+U-orbital setting: atom index (references index of atom_labels/atom_positions)",
      "dtypeStr": "i",
      "name": "dft_plus_u_orbital_atom",
      "shape": [],
      "superNames": [
        "section_dft_plus_u_orbital"
      ]
    }, {
      "description": "DFT+U-orbital setting: value J (exchange interaction)",
      "dtypeStr": "f",
      "name": "dft_plus_u_orbital_J",
      "shape": [],
      "superNames": [
        "energy_value",
        "section_dft_plus_u_orbital"
      ]
    }, {
      "description": "DFT+U-orbital setting: orbital label (normally (n,l)), notation: '3d', '4f', ...",
      "dtypeStr": "C",
      "name": "dft_plus_u_orbital_label",
      "shape": [],
      "superNames": [
        "section_dft_plus_u_orbital"
      ]
    }, {
      "description": "DFT+U-orbital setting: value U_{effective} (U-J), if implementation uses it",
      "dtypeStr": "f",
      "name": "dft_plus_u_orbital_U_effective",
      "shape": [],
      "superNames": [
        "energy_value",
        "section_dft_plus_u_orbital"
      ]
    }, {
      "description": "DFT+U-orbital setting: value U (on-site Coulomb interaction)",
      "dtypeStr": "f",
      "name": "dft_plus_u_orbital_U",
      "shape": [],
      "superNames": [
        "energy_value",
        "section_dft_plus_u_orbital"
      ]
    }, {
      "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).",
      "dtypeStr": "C",
      "name": "dft_plus_u_projection_type",
      "shape": [],
      "superNames": [
        "section_method"
      ]
Luca's avatar
Luca committed
164 165 166 167 168 169 170 171 172 173 174
    }, {
      "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"
    }, {
175
      "description": "Fermi energy (separates occupied from unoccupied single-particle states in metals) during the self-consistent field (SCF) iterations.",
Luca's avatar
Luca committed
176
      "dtypeStr": "f",
177
      "name": "energy_reference_fermi_iteration",
Luca's avatar
Luca committed
178
      "repeats": false,
179 180 181
      "shape": [
        "number_of_spin_channels"
      ],
Luca's avatar
Luca committed
182
      "superNames": [
183 184
        "energy_type_reference",
        "section_scf_iteration"
Luca's avatar
Luca committed
185 186
      ],
      "units": "J"
187 188 189 190 191
    }, {
      "description": "Fermi energy (separates occupied from unoccupied single-particle states in metals)",
      "dtypeStr": "f",
      "name": "energy_reference_fermi",
      "repeats": false,
192 193 194
      "shape": [
        "number_of_spin_channels"
      ],
195 196 197 198 199 200
      "superNames": [
        "energy_type_reference",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
201
      "description": "Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems) during the self-consistent field (SCF) iterations.",
202
      "dtypeStr": "f",
203
      "name": "energy_reference_highest_occupied_iteration",
204
      "repeats": false,
205 206 207
      "shape": [
        "number_of_spin_channels"
      ],
208 209
      "superNames": [
        "energy_type_reference",
210
        "section_scf_iteration"
211 212 213
      ],
      "units": "J"
    }, {
214
      "description": "Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems)",
215
      "dtypeStr": "f",
216
      "name": "energy_reference_highest_occupied",
217
      "repeats": false,
218 219 220
      "shape": [
        "number_of_spin_channels"
      ],
221 222 223 224 225
      "superNames": [
        "energy_type_reference",
        "section_single_configuration_calculation"
      ],
      "units": "J"
226
    }, {
227
      "description": "Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems) during the self-consistent field (SCF) iterations.",
228
      "dtypeStr": "f",
229
      "name": "energy_reference_lowest_unoccupied_iteration",
230
      "repeats": false,
231 232 233
      "shape": [
        "number_of_spin_channels"
      ],
234 235 236 237 238 239
      "superNames": [
        "energy_type_reference",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
240
      "description": "Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems)",
241
      "dtypeStr": "f",
242
      "name": "energy_reference_lowest_unoccupied",
243
      "repeats": false,
244 245 246
      "shape": [
        "number_of_spin_channels"
      ],
247 248
      "superNames": [
        "energy_type_reference",
249
        "section_single_configuration_calculation"
250 251 252
      ],
      "units": "J"
    }, {
253
      "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.",
254
      "dtypeStr": "f",
255
      "name": "energy_X_mGGA_scaled",
256
      "repeats": false,
257
      "shape": [],
258
      "superNames": [
259 260
        "energy_component",
        "section_single_configuration_calculation"
261 262
      ],
      "units": "J"
Luca's avatar
Luca committed
263 264 265 266 267 268 269 270 271 272
    }, {
      "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"
273 274 275 276 277 278 279 280 281 282 283
    }, {
      "description": "Excitation energies.",
      "dtypeStr": "f",
      "name": "excitation_energies",
      "shape": [
        "number_of_excited_states"
      ],
      "superNames": [
        "energy_value",
        "section_excited_states"
      ]
284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516
    }, {
      "description": "Cutoff type for the calculation of the bare Coulomb potential: none, 0d, 1d, 2d. See Rozzi et al., PRB 73, 205119 (2006)",
      "dtypeStr": "C",
      "name": "gw_bare_coulomb_cutofftype",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Maximum G for the pw basis for the Coulomb potential.",
      "dtypeStr": "f",
      "name": "gw_bare_coulomb_gmax",
      "shape": [],
      "superNames": [
        "section_method"
      ],
      "units": "m^-1"
    }, {
      "description": "Auxillary basis set used for non-local operators: mixed - mixed basis set, Kotani and Schilfgaarde, Solid State Comm. 121, 461 (2002).",
      "dtypeStr": "C",
      "name": "gw_basis_set",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "It specifies whether the core states are treated in the GW calculation: all - All electron calculation; val - Valence electron only calculation; vab - Core electrons are excluded from the mixed product basis; xal - All electron treatment of the exchange self-energy only",
      "dtypeStr": "C",
      "name": "gw_core_treatment",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Frequency integration grid type for the correlational self energy: 'eqdis' - equidistant frequencies from 0 to freqmax; 'gaulag' - Gauss-Laguerre quadrature from 0 to infinity; 'gauleg' - Gauss-Legendre quadrature from 0 to freqmax; 'gaule2' (default) - double Gauss-Legendre quadrature from 0 to freqmax and from freqmax to infinity.",
      "dtypeStr": "C",
      "name": "gw_frequency_grid_type",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Maximum frequency for the calculation of the self energy.",
      "dtypeStr": "f",
      "name": "gw_max_frequency",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Cut-off parameter for the truncation of the expansion of the plane waves in the interstitial region.",
      "dtypeStr": "f",
      "name": "gw_mixed_basis_gmax",
      "shape": [],
      "superNames": [
        "section_method"
      ],
      "units": "m^-1"
    }, {
      "description": "Maximum l value used for the radial functions within the muffin-tin.",
      "dtypeStr": "i",
      "name": "gw_mixed_basis_lmax",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Eigenvalue threshold below which the egenvectors are discarded in the construction of the radial basis set.",
      "dtypeStr": "f",
      "name": "gw_mixed_basis_tolerance",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "k/q-point grid size used in the GW calculation.",
      "dtypeStr": "i",
      "name": "gw_ngridq",
      "shape": [
        3
      ],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Number of frequency points used in the calculation of the self energy.",
      "dtypeStr": "i",
      "name": "gw_number_of_frequencies",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Number of empty states used to compute the polarizability P",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "gw_polarizability_number_of_empty_states",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Methods to solve the quasi-particle equation: 'linearization', 'self-consistent'",
      "dtypeStr": "C",
      "name": "gw_qp_equation_treatment",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Linearization prefactor",
      "dtypeStr": "f",
      "name": "gw_qp_linearization_prefactor",
      "shape": [
        "number_of_spin_channels",
        "number_of_eigenvalues_kpoints",
        "number_of_eigenvalues"
      ],
      "superNames": [
        "section_eigenvalues"
      ]
    }, {
      "description": "Type of volume averaging for the dynamically screened Coulomb potential: isotropic - Simple averaging along a specified direction using only diagonal components of the dielectric tensor; anisotropic - Anisotropic screening by C. Freysoldt et al., CPC 176, 1-13 (2007)",
      "dtypeStr": "C",
      "name": "gw_screened_coulomb_volume_average",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Model used to calculate the dinamically-screened Coulomb potential: 'rpa' - Full-frequency random-phase approximation; 'ppm' - Godby-Needs plasmon-pole model Godby and Needs, Phys. Rev. Lett. 62, 1169 (1989); 'ppm_hl' - Hybertsen and Louie, Phys. Rev. B 34, 5390 (1986); 'ppm_lh' - von der Linden and P. Horsh, Phys. Rev. B 37, 8351 (1988); 'ppm_fe' - Farid and Engel, Phys. Rev. B 47,15931 (1993); 'cdm' - Contour deformation method, Phys. Rev. B 67, 155208 (2003).)",
      "dtypeStr": "C",
      "name": "gw_screened_Coulomb",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Models for the correlation self-energy analytical continuation: 'pade' -  Pade's approximant (by H. J. Vidberg and J. W. Serence, J. Low Temp. Phys. 29, 179 (1977)); 'mpf' -  Multi-Pole Fitting (by H. N Rojas, R. W. Godby and R. J. Needs, Phys. Rev. Lett. 74, 1827 (1995)); 'cd' - contour deformation; 'ra' - real axis",
      "dtypeStr": "C",
      "name": "gw_self_energy_c_analytical_continuation",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Number of empty states to be used to calculate the correlation self energy.",
      "dtypeStr": "i",
      "name": "gw_self_energy_c_number_of_empty_states",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Number of poles used in the analytical continuation.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "gw_self_energy_c_number_of_poles",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Diagonal matrix elements of the correlation self-energy",
      "dtypeStr": "f",
      "name": "gw_self_energy_c",
      "shape": [
        "number_of_spin_channels",
        "number_of_eigenvalues_kpoints",
        "number_of_eigenvalues"
      ],
      "superNames": [
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Treatment of the integrable singular terms in the calculation of the self energy. Values: 'mpb' - Auxiliary function method by S. Massidda, M. Posternak, and A. Baldereschi, PRB 48, 5058 (1993); 'crg' - Auxiliary function method by P. Carrier, S. Rohra, and A. Goerling, PRB 75, 205126 (2007).",
      "dtypeStr": "C",
      "name": "gw_self_energy_singularity_treatment",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Diagonal matrix elements of the exchange self-energy",
      "dtypeStr": "f",
      "name": "gw_self_energy_x",
      "shape": [
        "number_of_spin_channels",
        "number_of_eigenvalues_kpoints",
        "number_of_eigenvalues"
      ],
      "superNames": [
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Exchange-correlation functional of the ground-state calculation. See XC_functional list at https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional",
      "dtypeStr": "C",
      "name": "gw_starting_point",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "GW methodology: exciting test variable",
      "dtypeStr": "C",
      "name": "gw_type_test",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "GW methodology: G0W0; ev-scGW: (eigenvalues self-consistent GW) – Phys.Rev.B 34, 5390 (1986); qp-scGW: (quasi-particle self-consistent GW) – Phys. Rev. Lett. 96, 226402 (2006)  scGW0: (self-consistent G with fixed W0) – Phys.Rev.B 54, 8411 (1996); scG0W: (self-consistent W with fixed G0); scGW: (self-consistent GW) – Phys. Rev. B 88, 075105 (2013)",
      "dtypeStr": "C",
      "name": "gw_type",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Diagonal matrix elements of the exchange-correlation potential ",
      "dtypeStr": "f",
      "name": "gw_xc_potential",
      "shape": [
        "number_of_spin_channels",
        "number_of_eigenvalues_kpoints",
        "number_of_eigenvalues"
      ],
      "superNames": [
        "section_single_configuration_calculation"
      ],
      "units": "J"
517
    }, {
518
      "description": "List of the indexes involved in this interaction. The fist atom has index 1, the last atom index number_of_topology_atoms.",
519
      "dtypeStr": "i",
520
      "name": "interaction_atoms",
521
      "shape": [
522 523
        "number_of_interactions",
        "number_of_atoms_per_interaction"
524 525
      ],
      "superNames": [
526
        "section_interaction"
527
      ]
528
    }, {
529
      "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).",
530
      "dtypeStr": "C",
531
      "name": "interaction_kind",
532 533
      "shape": [],
      "superNames": [
534
        "section_interaction"
535
      ]
536
    }, {
537 538 539 540
      "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": [],
541
      "superNames": [
542
        "section_interaction"
543
      ]
Luca's avatar
Luca committed
544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559
    }, {
      "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"
      ]
    }, {
560
      "description": "Reference to a cell-associated basis set.",
Luca's avatar
Luca committed
561
      "dtypeStr": "r",
562
      "name": "mapping_section_method_basis_set_cell_associated",
Luca's avatar
Luca committed
563
      "referencedSections": [
564
        "section_basis_set_cell_dependent"
Luca's avatar
Luca committed
565 566 567 568 569 570
      ],
      "shape": [],
      "superNames": [
        "section_method_basis_set"
      ]
    }, {
571
      "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
572 573 574 575 576 577
      "dtypeStr": "C",
      "name": "method_basis_set_kind",
      "shape": [],
      "superNames": [
        "section_method_basis_set"
      ]
Luca's avatar
Luca committed
578 579 580 581 582 583 584 585 586 587 588
    }, {
      "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"
      ]
589
    }, {
590 591 592
      "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",
593
      "shape": [
594 595
        "number_of_molecule_constraints",
        "number_of_atoms_per_molecule_constraint"
596
      ],
597
      "superNames": [
598 599
        "section_molecule_constraint"
      ]
600
    }, {
601 602 603 604
      "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": [],
605
      "superNames": [
606
        "section_molecule_constraint"
607 608
      ]
    }, {
609 610 611 612
      "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": [],
613
      "superNames": [
614
        "section_molecule_constraint"
615 616
      ]
    }, {
Luca's avatar
Luca committed
617
      "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_.",
618 619
      "dtypeStr": "i",
      "name": "molecule_interaction_atoms",
620
      "shape": [
621 622
        "number_of_molecule_interactions",
        "number_of_atoms_per_molecule_interaction"
623
      ],
624
      "superNames": [
625
        "section_molecule_interaction"
626 627
      ]
    }, {
628 629 630 631
      "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": [],
632
      "superNames": [
633
        "section_molecule_interaction"
634 635
      ]
    }, {
636 637 638 639
      "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": [],
640
      "superNames": [
641
        "section_molecule_interaction"
642
      ]
643
    }, {
644 645 646 647 648 649
      "description": "Mapping from molecules to molecule types.",
      "dtypeStr": "r",
      "name": "molecule_to_molecule_type_map",
      "referencedSections": [
        "section_molecule_type"
      ],
650
      "shape": [
651
        "number_of_topology_molecules"
652
      ],
653
      "superNames": [
654
        "section_topology"
655 656
      ]
    }, {
657
      "description": "Name of the molecule.",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
658
      "dtypeStr": "C",
659
      "name": "molecule_type_name",
660
      "shape": [],
661
      "superNames": [
662
        "section_molecule_type"
663 664
      ]
    }, {
665 666 667 668
      "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
669
      "shape": [],
670
      "superNames": [
671
        "section_molecule_type"
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
672 673
      ]
    }, {
674
      "description": "Number of atoms involved in this constraint.",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
675
      "dtypeStr": "i",
676 677
      "kindStr": "type_dimension",
      "name": "number_of_atoms_per_constraint",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
678 679
      "shape": [],
      "superNames": [
680
        "section_constraint"
681 682
      ]
    }, {
683 684 685 686
      "description": "Number of atoms involved in this interaction.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_atoms_per_interaction",
687 688
      "shape": [],
      "superNames": [
689
        "section_interaction"
690
      ]
691
    }, {
692 693 694 695
      "description": "Number of atoms, in this molecule, involved in this constraint.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_atoms_per_molecule_constraint",
696 697
      "shape": [],
      "superNames": [
698
        "section_molecule_constraint"
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
699 700
      ]
    }, {
701 702 703 704
      "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
705 706
      "shape": [],
      "superNames": [
707
        "section_molecule_interaction"
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
708
      ]
Luca's avatar
Luca committed
709 710 711 712 713 714 715 716 717
    }, {
      "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
718
    }, {
719 720 721 722
      "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
723 724
      "shape": [],
      "superNames": [
725
        "section_constraint"
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
726
      ]
727 728 729 730 731
    }, {
      "description": "Number of electrons in system",
      "dtypeStr": "f",
      "name": "number_of_electrons",
      "repeats": false,
732 733 734
      "shape": [
        "number_of_spin_channels"
      ],
735 736 737
      "superNames": [
        "configuration_core"
      ]
738 739 740 741 742 743 744 745 746
    }, {
      "description": "Number of excited states.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_excited_states",
      "shape": [],
      "superNames": [
        "section_excited_states"
      ]
747
    }, {
748 749 750 751
      "description": "Number of interactions of this type.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_interactions",
752 753
      "shape": [],
      "superNames": [
754 755
        "section_interaction"
      ]
756
    }, {
757 758 759 760
      "description": "Number of constraints of this type.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_molecule_constraints",
761 762
      "shape": [],
      "superNames": [
763
        "section_molecule_constraint"
764
      ]
765
    }, {
766 767 768 769
      "description": "Number of bonded interactions of this type.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_molecule_interactions",
770
      "shape": [],
771
      "superNames": [
772
        "section_molecule_interaction"
773
      ]
774 775 776 777 778 779 780 781 782
    }, {
      "description": "number of soap coefficients",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_soap_coefficients",
      "shape": [],
      "superNames": [
        "section_soap_coefficients"
      ]
783
    }, {
784 785 786 787
      "description": "Number of atoms in the system described by this topology.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_topology_atoms",
788 789
      "shape": [],
      "superNames": [
790
        "section_topology"
791 792
      ]
    }, {
793 794 795 796
      "description": "Number of molecules in the system, as described by this topology.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_topology_molecules",
797 798
      "shape": [],
      "superNames": [
799
        "section_topology"
800
      ]
801 802 803 804 805 806 807 808 809 810
    }, {
      "description": "Excited states oscillator strengths.",
      "dtypeStr": "f",
      "name": "oscillator_strengths",
      "shape": [
        "number_of_excited_states"
      ],
      "superNames": [
        "section_excited_states"
      ]
811 812
    }, {
      "description": "The top level context containing the reponse to an api query, when using jsonAPI they are tipically in the meta part",
813
      "kindStr": "type_section",
814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836
      "name": "response_context",
      "superNames": []
    }, {
      "description": "How many times this message was repeated",
      "dtypeStr": "i",
      "name": "response_message_count",
      "superNames": [
        "section_response_message"
      ]
    }, {
      "description": "level of the message: 0 fatal, 1 error, 2 warning, 3 debug",
      "dtypeStr": "i",
      "name": "response_message_level",
      "superNames": [
        "section_response_message"
      ]
    }, {
      "description": "Message outputted by the program formatting the data in the current format",
      "dtypeStr": "C",
      "name": "response_message",
      "superNames": [
        "section_response_message"
      ]
837
    }, {
838 839 840
      "description": "Section describing a type of atom in the system.",
      "kindStr": "type_section",
      "name": "section_atom_type",
841
      "superNames": [
842
        "section_topology"
843
      ]
844
    }, {
845 846 847
      "description": "Section describing a constraint between arbitrary atoms.",
      "kindStr": "type_section",
      "name": "section_constraint",
848
      "superNames": [
849 850
        "section_topology",
        "settings_constraint"
851
      ]
852 853 854 855 856 857 858 859 860 861 862 863 864 865
    }, {
      "description": "Section for DFT+U-settings of a single orbital",
      "kindStr": "type_section",
      "name": "section_dft_plus_u_orbital",
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Excited states properties.",
      "kindStr": "type_section",
      "name": "section_excited_states",
      "superNames": [
        "section_single_configuration_calculation"
      ]
866
    }, {
867 868 869
      "description": "Section containing the description of a bonded interaction between arbitrary atoms.",
      "kindStr": "type_section",
      "name": "section_interaction",
870
      "superNames": [
871 872
        "section_topology",
        "settings_interaction"
873
      ]
Luca's avatar
Luca committed
874 875 876 877 878 879 880
    }, {
      "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"
      ]
881
    }, {
882 883 884
      "description": "Section describing a constraint between atoms within a molecule.",
      "kindStr": "type_section",
      "name": "section_molecule_constraint",
885
      "superNames": [
886 887
        "section_molecule_type",
        "settings_constraint"
888 889
      ]
    }, {
890 891 892
      "description": "Section describing a bonded interaction between atoms within a molecule.",
      "kindStr": "type_section",
      "name": "section_molecule_interaction",
893
      "superNames": [
894 895
        "section_molecule_type",
        "settings_interaction"
896
      ]
897
    }, {
898 899 900
      "description": "Section describing a type of molecule in the system.",
      "kindStr": "type_section",
      "name": "section_molecule_type",
901
      "superNames": [
902
        "section_topology"
903
      ]
904 905 906 907 908 909 910
    }, {
      "description": "Messages outputted by the program formatting the data in the current response",
      "kindStr": "type_section",
      "name": "section_response_message",
      "superNames": [
        "response_context"
      ]
911 912 913 914 915 916 917 918 919 920 921 922 923 924
    }, {
      "description": "Stores the soap coefficients for the pair of atoms given in soap_coefficients_atom_pair.",
      "kindStr": "type_section",
      "name": "section_soap_coefficients",
      "superNames": [
        "section_soap"
      ]
    }, {
      "description": "Stores a soap descriptor for this configuration.",
      "kindStr": "type_section",
      "name": "section_soap",
      "superNames": [
        "section_system"
      ]
925
    }, {
926 927 928
      "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",
929
      "superNames": [
930
        "section_run"
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
931
      ]
932
    }, {
933
      "description": "Parameters of an atom within a molecule.",
934
      "kindStr": "type_abstract_document_content",
935
      "name": "settings_atom_in_molecule",
936
      "superNames": [
937
        "section_molecule_type"
938
      ]
Luca's avatar
Luca committed
939 940 941 942
    }, {
      "description": "Some parameters that describe a constraint",
      "kindStr": "type_abstract_document_content",
      "name": "settings_constraint",
943
      "superNames": []
Luca's avatar
Luca committed
944 945 946 947
    }, {
      "description": "Some parameters that describe a bonded interaction.",
      "kindStr": "type_abstract_document_content",
      "name": "settings_interaction",
948
      "superNames": []
949 950 951 952 953 954 955 956
    }, {
      "description": "A meta info whose corresponding data has been shortened",
      "dtypeStr": "C",
      "name": "shortened_meta_info",
      "repeats": true,
      "superNames": [
        "response_context"
      ]
957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156
    }, {
      "description": "angular basis L",
      "dtypeStr": "i",
      "name": "soap_angular_basis_L",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_soap",
        "soap_parameter"
      ]
    }, {
      "description": "angular basis type",
      "dtypeStr": "C",
      "name": "soap_angular_basis_type",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_soap",
        "soap_parameter"
      ],
      "values": {
        "spherical-harmonic": "Uses spherical harmonics for the angular basis"
      }
    }, {
      "description": "Pair of atoms described in the current section",
      "dtypeStr": "C",
      "name": "soap_coefficients_atom_pair",
      "shape": [],
      "superNames": [
        "section_soap_coefficients"
      ]
    }, {
      "description": "Compressed coefficient of the soap descriptor for the atom pair soap_coefficients_atom_pair",
      "dtypeStr": "f",
      "name": "soap_coefficients",
      "shape": [
        "number_of_soap_coefficients"
      ],
      "superNames": [
        "section_soap_coefficients"
      ]
    }, {
      "description": "kernel adaptor",
      "dtypeStr": "C",
      "name": "soap_kernel_adaptor",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_soap",
        "soap_parameter"
      ],
      "values": {
        "specific-unique-dmap": "..."
      }
    }, {
      "derived": true,
      "description": "Unique checksum of all the soap parameters (all those with abstract type soap_parameter) with prefix psoap",
      "dtypeStr": "C",
      "name": "soap_parameters_gid",
      "shape": [],
      "superNames": [
        "section_soap"
      ]
    }, {
      "description": "A soap parameter",
      "kindStr": "type_abstract_document_content",
      "name": "soap_parameter",
      "superNames": [
        "section_soap"
      ]
    }, {
      "description": "radial basis integration steps",
      "dtypeStr": "i",
      "name": "soap_radial_basis_integration_steps",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_soap",
        "soap_parameter"
      ]
    }, {
      "description": "radial basis mode",
      "dtypeStr": "C",
      "name": "soap_radial_basis_mode",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_soap",
        "soap_parameter"
      ]
    }, {
      "description": "radial basis N",
      "dtypeStr": "i",
      "name": "soap_radial_basis_n",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_soap",
        "soap_parameter"
      ]
    }, {
      "description": "radial basis sigma",
      "dtypeStr": "f",
      "name": "soap_radial_basis_sigma",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_soap",
        "soap_parameter"
      ]
    }, {
      "description": "radial basis type",
      "dtypeStr": "C",
      "name": "soap_radial_basis_type",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_soap",
        "soap_parameter"
      ]
    }, {
      "description": "radial cutoff center weight",
      "dtypeStr": "f",
      "name": "soap_radial_cutoff_center_weight",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_soap",
        "soap_parameter"
      ]
    }, {
      "description": "radial cutoff width",
      "dtypeStr": "i",
      "name": "soap_radial_cutoff_rc_width",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_soap",
        "soap_parameter"