common.nomadmetainfo.json 37.2 KB
Newer Older
1
{
2 3 4 5
  "type":"nomad_meta_info_1_0",
  "name":"common",
  "description":"Common meta info, not specific to any code",
  "dependencies":[{
6
    "relativePath":"public.nomadmetainfo.json"
7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741
  }],
  "metaInfos":[{
    "name":"atom_charge",
    "description":"Charge of the atom type.",
    "superNames":["section_atom"],
    "units":"C",
    "dtypeStr":"f"
  },{
    "name":"atom_in_molecule_charge",
    "description":"(deprecated) Charge of each atom in the molecule.",
    "superNames":["section_molecule_type","settings_atom_in_molecule"],
    "units":"C",
    "dtypeStr":"f",
    "shape":["number_of_atoms_in_molecule"]
  },{
    "name":"atom_in_molecule_name",
    "description":"(deprecated) Name (label) of each atom in the molecule.",
    "superNames":["section_molecule_type","settings_atom_in_molecule"],
    "dtypeStr":"C",
    "shape":["number_of_atoms_in_molecule"]
  },{
    "name":"atom_in_molecule_to_atom_type_ref",
    "description":"(deprecated) Reference to the atom type of each atom in the molecule.",
    "superNames":["section_molecule_type","settings_atom_in_molecule"],
    "dtypeStr":"r",
    "shape":["number_of_atoms_in_molecule"],
    "referencedSections":["section_atom_type"]
  },{
    "name":"atom_mass",
    "description":"Mass of the atom type.",
    "superNames":["section_atom"],
    "units":"kg",
    "dtypeStr":"f"
  },{
    "name":"atom_name",
    "description":"Name (label) of the atom type.",
    "superNames":["section_atom"],
    "dtypeStr":"C"
  },{
    "name":"atom_number",
    "description":"Atomic number Z of the atom.",
    "superNames":["section_atom"],
    "dtypeStr":"i"
  },{
    "name":"atom_species",
    "description":"Species of the atom (normally the atomic number Z, 0 or negative for unidentifed species or particles that are not atoms.",
    "superNames":["section_topology","derived_quantity"],
    "dtypeStr":"i",
    "repeats":true
  },{
    "name":"atom_to_molecule",
    "description":"(deprecated) 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.",
    "superNames":["section_topology"],
    "dtypeStr":"i",
    "shape":["number_of_topology_atoms",2]
  },{
    "name":"atom_type_charge",
    "description":"(deprecated) Charge of the atom type.",
    "superNames":["section_atom_type"],
    "units":"C",
    "dtypeStr":"f"
  },{
    "name":"atom_type_mass",
    "description":"(deprecated) Mass of the atom type.",
    "superNames":["section_atom_type"],
    "units":"kg",
    "dtypeStr":"f"
  },{
    "name":"atom_type_name",
    "description":"(deprecated) Name (label) of the atom type.",
    "superNames":["section_atom_type"],
    "dtypeStr":"C"
  },{
    "name":"constraint_atoms",
    "description":"List of the indexes involved in this constraint. The fist atom has index 1, the last number_of_topology_atoms.",
    "superNames":["section_constraint","settings_constraint"],
    "dtypeStr":"i",
    "shape":["number_of_constraints","number_of_atoms_per_constraint"]
  },{
    "name":"constraint_kind",
    "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).",
    "superNames":["section_constraint","settings_constraint"],
    "dtypeStr":"C"
  },{
    "name":"constraint_parameters",
    "description":"Explicit constraint parameters for this kind of constraint (depending on the constraint type, some might be given implicitly through other means).",
    "superNames":["section_constraint","settings_constraint"],
    "dtypeStr":"D"
  },{
    "name":"constraint_to_topology_group_ref",
    "description":"Reference to the topological group of atoms which is used to define contraint on it.",
    "superNames":["section_constraint","settings_constraint"],
    "dtypeStr":"r",
    "referencedSections":["section_group"]
  },{
    "name":"dft_plus_u_functional",
    "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).",
    "superNames":["section_method"],
    "dtypeStr":"C"
  },{
    "name":"dft_plus_u_orbital_atom",
    "description":"DFT+U-orbital setting: atom index (references index of atom_labels/atom_positions)",
    "superNames":["section_dft_plus_u_orbital"],
    "dtypeStr":"i"
  },{
    "name":"dft_plus_u_orbital_j",
    "description":"DFT+U-orbital setting: value J (exchange interaction)",
    "superNames":["section_dft_plus_u_orbital","energy_value"],
    "dtypeStr":"f"
  },{
    "name":"dft_plus_u_orbital_label",
    "description":"DFT+U-orbital setting: orbital label (normally (n,l)), notation: '3d', '4f', ...",
    "superNames":["section_dft_plus_u_orbital"],
    "dtypeStr":"C"
  },{
    "name":"dft_plus_u_orbital_u",
    "description":"DFT+U-orbital setting: value U (on-site Coulomb interaction)",
    "superNames":["section_dft_plus_u_orbital","energy_value"],
    "dtypeStr":"f"
  },{
    "name":"dft_plus_u_orbital_u_effective",
    "description":"DFT+U-orbital setting: value U_{effective} (U-J), if implementation uses it",
    "superNames":["section_dft_plus_u_orbital","energy_value"],
    "dtypeStr":"f"
  },{
    "name":"dft_plus_u_projection_type",
    "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).",
    "superNames":["section_method"],
    "dtypeStr":"C"
  },{
    "name":"energy_c_mgga",
    "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).",
    "superNames":["section_single_configuration_calculation","energy_type_c"],
    "units":"J",
    "dtypeStr":"f"
  },{
    "name":"energy_reference_fermi",
    "description":"Fermi energy (separates occupied from unoccupied single-particle states in metals)",
    "superNames":["section_single_configuration_calculation","energy_type_reference"],
    "units":"J",
    "dtypeStr":"f",
    "shape":["number_of_spin_channels"]
  },{
    "name":"energy_reference_fermi_iteration",
    "description":"Fermi energy (separates occupied from unoccupied single-particle states in metals) during the self-consistent field (SCF) iterations.",
    "superNames":["section_scf_iteration","energy_type_reference","scf_info"],
    "units":"J",
    "dtypeStr":"f",
    "shape":["number_of_spin_channels"]
  },{
    "name":"energy_reference_highest_occupied",
    "description":"Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems)",
    "superNames":["section_single_configuration_calculation","energy_type_reference"],
    "units":"J",
    "dtypeStr":"f",
    "shape":["number_of_spin_channels"]
  },{
    "name":"energy_reference_highest_occupied_iteration",
    "description":"Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems) during the self-consistent field (SCF) iterations.",
    "superNames":["section_scf_iteration","energy_type_reference","scf_info"],
    "units":"J",
    "dtypeStr":"f",
    "shape":["number_of_spin_channels"]
  },{
    "name":"energy_reference_lowest_unoccupied",
    "description":"Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems)",
    "superNames":["section_single_configuration_calculation","energy_type_reference"],
    "units":"J",
    "dtypeStr":"f",
    "shape":["number_of_spin_channels"]
  },{
    "name":"energy_reference_lowest_unoccupied_iteration",
    "description":"Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems) during the self-consistent field (SCF) iterations.",
    "superNames":["section_scf_iteration","energy_type_reference","scf_info"],
    "units":"J",
    "dtypeStr":"f",
    "shape":["number_of_spin_channels"]
  },{
    "name":"energy_x_mgga",
    "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).",
    "superNames":["section_single_configuration_calculation","energy_type_x"],
    "units":"J",
    "dtypeStr":"f"
  },{
    "name":"energy_x_mgga_scaled",
    "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.",
    "superNames":["section_single_configuration_calculation","energy_component"],
    "units":"J",
    "dtypeStr":"f"
  },{
    "name":"excitation_energies",
    "description":"Excitation energies.",
    "superNames":["section_excited_states","energy_value"],
    "dtypeStr":"f",
    "shape":["number_of_excited_states"]
  },{
    "name":"group_atoms",
    "description":"List of the indexes involved in this group. The fist atom has index 1, the last number_of_topology_atoms.",
    "superNames":["section_group"],
    "dtypeStr":"i",
    "shape":["number_of_groups","number_of_atoms_per_group"]
  },{
    "name":"group_kind",
    "description":"Short and unique name for this group type. Valid names are described in the [group\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/group-kind).",
    "superNames":["section_group"],
    "dtypeStr":"C"
  },{
    "name":"gw_bare_coulomb_cutofftype",
    "description":"Cutoff type for the calculation of the bare Coulomb potential: none, 0d, 1d, 2d. See Rozzi et al., PRB 73, 205119 (2006)",
    "superNames":["section_method"],
    "dtypeStr":"C"
  },{
    "name":"gw_bare_coulomb_gmax",
    "description":"Maximum G for the pw basis for the Coulomb potential.",
    "superNames":["section_method"],
    "units":"m^-1",
    "dtypeStr":"f"
  },{
    "name":"gw_basis_set",
    "description":"Auxillary basis set used for non-local operators: mixed - mixed basis set, Kotani and Schilfgaarde, Solid State Comm. 121, 461 (2002).",
    "superNames":["section_method"],
    "dtypeStr":"C"
  },{
    "name":"gw_core_treatment",
    "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",
    "superNames":["section_method"],
    "dtypeStr":"C"
  },{
    "name":"gw_fermi_energy",
    "description":"GW Fermi energy",
    "superNames":["section_single_configuration_calculation"],
    "units":"J",
    "dtypeStr":"f"
  },{
    "name":"gw_frequency_grid_type",
    "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.",
    "superNames":["section_method"],
    "dtypeStr":"C"
  },{
    "name":"gw_frequency_number",
    "description":"Number referring to the frequency used in the calculation of the self energy.",
    "superNames":["section_method"],
    "dtypeStr":"i",
    "repeats":true
  },{
    "name":"gw_frequency_values",
    "description":"Values of the frequency used in the calculation of the self energy.",
    "superNames":["section_method"],
    "units":"J",
    "dtypeStr":"f",
    "repeats":true
  },{
    "name":"gw_frequency_weights",
    "description":"Weights of the frequency used in the calculation of the self energy.",
    "superNames":["section_method"],
    "dtypeStr":"f",
    "repeats":true
  },{
    "name":"gw_fundamental_gap",
    "description":"GW fundamental band gap",
    "superNames":["section_single_configuration_calculation"],
    "units":"J",
    "dtypeStr":"f"
  },{
    "name":"gw_max_frequency",
    "description":"Maximum frequency for the calculation of the self energy.",
    "superNames":["section_method"],
    "dtypeStr":"f"
  },{
    "name":"gw_mixed_basis_gmax",
    "description":"Cut-off parameter for the truncation of the expansion of the plane waves in the interstitial region.",
    "superNames":["section_method"],
    "units":"m^-1",
    "dtypeStr":"f"
  },{
    "name":"gw_mixed_basis_lmax",
    "description":"Maximum l value used for the radial functions within the muffin-tin.",
    "superNames":["section_method"],
    "dtypeStr":"i"
  },{
    "name":"gw_mixed_basis_tolerance",
    "description":"Eigenvalue threshold below which the egenvectors are discarded in the construction of the radial basis set.",
    "superNames":["section_method"],
    "dtypeStr":"f"
  },{
    "name":"gw_ngridq",
    "description":"k/q-point grid size used in the GW calculation.",
    "superNames":["section_method"],
    "dtypeStr":"i",
    "shape":[3]
  },{
    "name":"gw_number_of_frequencies",
    "description":"Number of frequency points used in the calculation of the self energy.",
    "superNames":["section_method"],
    "dtypeStr":"i"
  },{
    "name":"gw_optical_gap",
    "description":"GW optical band gap",
    "superNames":["section_single_configuration_calculation"],
    "units":"J",
    "dtypeStr":"f"
  },{
    "name":"gw_polarizability_number_of_empty_states",
    "kindStr":"type_dimension",
    "description":"Number of empty states used to compute the polarizability P",
    "superNames":["section_method"],
    "dtypeStr":"i"
  },{
    "name":"gw_qp_equation_treatment",
    "description":"Methods to solve the quasi-particle equation: 'linearization', 'self-consistent'",
    "superNames":["section_method"],
    "dtypeStr":"C"
  },{
    "name":"gw_qp_linearization_prefactor",
    "description":"Linearization prefactor",
    "superNames":["section_eigenvalues"],
    "dtypeStr":"f",
    "shape":["number_of_spin_channels","number_of_eigenvalues_kpoints","number_of_eigenvalues"]
  },{
    "name":"gw_screened_coulomb",
    "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).)",
    "superNames":["section_method"],
    "dtypeStr":"C"
  },{
    "name":"gw_screened_coulomb_volume_average",
    "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)",
    "superNames":["section_method"],
    "dtypeStr":"C"
  },{
    "name":"gw_self_energy_c",
    "description":"Diagonal matrix elements of the correlation self-energy",
    "superNames":["section_single_configuration_calculation"],
    "units":"J",
    "dtypeStr":"f",
    "shape":["number_of_spin_channels","number_of_eigenvalues_kpoints","number_of_eigenvalues"]
  },{
    "name":"gw_self_energy_c_analytical_continuation",
    "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",
    "superNames":["section_method"],
    "dtypeStr":"C"
  },{
    "name":"gw_self_energy_c_number_of_empty_states",
    "description":"Number of empty states to be used to calculate the correlation self energy.",
    "superNames":["section_method"],
    "dtypeStr":"i"
  },{
    "name":"gw_self_energy_c_number_of_poles",
    "kindStr":"type_dimension",
    "description":"Number of poles used in the analytical continuation.",
    "superNames":["section_method"],
    "dtypeStr":"i"
  },{
    "name":"gw_self_energy_singularity_treatment",
    "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).",
    "superNames":["section_method"],
    "dtypeStr":"C"
  },{
    "name":"gw_self_energy_x",
    "description":"Diagonal matrix elements of the exchange self-energy",
    "superNames":["section_single_configuration_calculation"],
    "units":"J",
    "dtypeStr":"f",
    "shape":["number_of_spin_channels","number_of_eigenvalues_kpoints","number_of_eigenvalues"]
  },{
    "name":"gw_starting_point",
    "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",
    "superNames":["section_method"],
    "dtypeStr":"C"
  },{
    "name":"gw_type",
    "description":"GW methodology: G0W0; ev-scGW: (eigenvalues self-consistent GW) \u2013 Phys.Rev.B 34, 5390 (1986); qp-scGW: (quasi-particle self-consistent GW) \u2013 Phys. Rev. Lett. 96, 226402 (2006)  scGW0: (self-consistent G with fixed W0) \u2013 Phys.Rev.B 54, 8411 (1996); scG0W: (self-consistent W with fixed G0); scGW: (self-consistent GW) \u2013 Phys. Rev. B 88, 075105 (2013)",
    "superNames":["section_method"],
    "dtypeStr":"C"
  },{
    "name":"gw_type_test",
    "description":"GW methodology: exciting test variable",
    "superNames":["section_method"],
    "dtypeStr":"C"
  },{
    "name":"gw_xc_potential",
    "description":"Diagonal matrix elements of the exchange-correlation potential ",
    "superNames":["section_single_configuration_calculation"],
    "units":"J",
    "dtypeStr":"f",
    "shape":["number_of_spin_channels","number_of_eigenvalues_kpoints","number_of_eigenvalues"]
  },{
    "name":"interaction_atoms",
    "description":"List of the indexes involved in this interaction. The fist atom has index 1, the last atom index number_of_topology_atoms.",
    "superNames":["section_interaction","settings_interaction"],
    "dtypeStr":"i",
    "shape":["number_of_interactions","number_of_atoms_per_interaction"]
  },{
    "name":"interaction_kind",
    "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).",
    "superNames":["section_interaction","settings_interaction"],
    "dtypeStr":"C"
  },{
    "name":"interaction_parameters",
    "description":"Explicit interaction parameters for this kind of interaction (depending on the interaction_kind some might be given implicitly through other means).",
    "superNames":["section_interaction","settings_interaction"],
    "dtypeStr":"D"
  },{
    "name":"interaction_to_topology_group_ref",
    "description":"Reference to the topological group of atoms which is used to define contraint on it.",
    "superNames":["section_interaction","settings_interaction"],
    "dtypeStr":"r",
    "referencedSections":["section_topology"]
  },{
    "name":"mapping_section_method_basis_set_cell_associated",
    "description":"Reference to a cell-associated basis set.",
    "superNames":["section_method_basis_set"],
    "dtypeStr":"r",
    "referencedSections":["section_basis_set_cell_dependent"]
  },{
    "name":"method_basis_set_kind",
    "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).",
    "superNames":["section_method_basis_set"],
    "dtypeStr":"C"
  },{
    "name":"method_basis_set_to_atom_centered_ref",
    "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.",
    "superNames":["section_method_basis_set"],
    "dtypeStr":"r",
    "shape":["number_of_basis_sets_atom_centered"],
    "referencedSections":["section_basis_set_atom_centered"]
  },{
    "name":"method_basis_set_to_atom_kind_ref",
    "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.",
    "superNames":["section_method_basis_set"],
    "dtypeStr":"r",
    "shape":["number_of_basis_sets_atom_centered"],
    "referencedSections":["section_method_atom_kind"]
  },{
    "name":"method_to_topology_ref",
    "description":"Reference to the topology and force fields to be used.",
    "superNames":["section_method"],
    "dtypeStr":"r",
    "referencedSections":["section_topology"]
  },{
    "name":"molecule_constraint_atoms",
    "description":"(deprecated) List of the indexes involved in this constraint. The fist atom has index 1, the last index is number_of_atoms_in_molecule.",
    "superNames":["section_molecule_constraint","settings_constraint"],
    "dtypeStr":"i",
    "shape":["number_of_molecule_constraints","number_of_atoms_per_molecule_constraint"]
  },{
    "name":"molecule_constraint_kind",
    "description":"(deprecated) 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).",
    "superNames":["section_molecule_constraint","settings_constraint"],
    "dtypeStr":"C"
  },{
    "name":"molecule_constraint_parameters",
    "description":"(deprecated) Explicit constraint parameters for this kind of constraint (depending on the constraint type some might be given implicitly through other means).",
    "superNames":["section_molecule_constraint","settings_constraint"],
    "dtypeStr":"D"
  },{
    "name":"molecule_interaction_atoms",
    "description":"(deprecated) 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_.",
    "superNames":["section_molecule_interaction","settings_interaction"],
    "dtypeStr":"i",
    "shape":["number_of_molecule_interactions","number_of_atoms_per_molecule_interaction"]
  },{
    "name":"molecule_interaction_kind",
    "description":"(deprecated) 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).",
    "superNames":["section_molecule_interaction","settings_interaction"],
    "dtypeStr":"C"
  },{
    "name":"molecule_interaction_parameters",
    "description":"(deprecated) 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.",
    "superNames":["section_molecule_interaction","settings_interaction"],
    "dtypeStr":"D"
  },{
    "name":"molecule_to_molecule_type_map",
    "description":"(deprecated) Mapping from molecules to molecule types.",
    "superNames":["section_topology"],
    "dtypeStr":"r",
    "shape":["number_of_topology_molecules"],
    "referencedSections":["section_molecule_type"]
  },{
    "name":"molecule_type_name",
    "description":"(deprecated) Name of the molecule.",
    "superNames":["section_molecule_type"],
    "dtypeStr":"C"
  },{
    "name":"number_of_atoms_in_molecule",
    "kindStr":"type_dimension",
    "description":"(deprecated) Number of atoms in this molecule.",
    "superNames":["section_molecule_type"],
    "dtypeStr":"i"
  },{
    "name":"number_of_atoms_per_constraint",
    "kindStr":"type_dimension",
    "description":"Number of atoms involved in this constraint.",
    "superNames":["section_constraint","settings_constraint"],
    "dtypeStr":"i"
  },{
    "name":"number_of_atoms_per_group",
    "kindStr":"type_dimension",
    "description":"Number of atoms involved in this group.",
    "superNames":["section_group"],
    "dtypeStr":"i"
  },{
    "name":"number_of_atoms_per_interaction",
    "kindStr":"type_dimension",
    "description":"Number of atoms involved in this interaction.",
    "superNames":["section_interaction","settings_interaction"],
    "dtypeStr":"i"
  },{
    "name":"number_of_atoms_per_molecule_constraint",
    "kindStr":"type_dimension",
    "description":"(deprecated) Number of atoms, in this molecule, involved in this constraint.",
    "superNames":["section_molecule_constraint","settings_constraint"],
    "dtypeStr":"i"
  },{
    "name":"number_of_atoms_per_molecule_interaction",
    "kindStr":"type_dimension",
    "description":"(deprecated) Number of atoms, in this molecule, involved in this interaction.",
    "superNames":["section_molecule_interaction","settings_interaction"],
    "dtypeStr":"i"
  },{
    "name":"number_of_basis_sets_atom_centered",
    "kindStr":"type_dimension",
    "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).",
    "superNames":["section_method_basis_set"],
    "dtypeStr":"i"
  },{
    "name":"number_of_constraints",
    "kindStr":"type_dimension",
    "description":"Number of constraints of this type.",
    "superNames":["section_constraint","settings_constraint"],
    "dtypeStr":"i"
  },{
    "name":"number_of_electrons",
    "description":"Number of electrons in system",
    "superNames":["section_system","configuration_core"],
    "dtypeStr":"f",
    "shape":["number_of_spin_channels"]
  },{
    "name":"number_of_excited_states",
    "kindStr":"type_dimension",
    "description":"Number of excited states.",
    "superNames":["section_excited_states"],
    "dtypeStr":"i"
  },{
    "name":"number_of_groups",
    "kindStr":"type_dimension",
    "description":"Number of groups of this type.",
    "superNames":["section_group"],
    "dtypeStr":"i"
  },{
    "name":"number_of_interactions",
    "kindStr":"type_dimension",
    "description":"Number of interactions of this type.",
    "superNames":["section_interaction","settings_interaction"],
    "dtypeStr":"i"
  },{
    "name":"number_of_molecule_constraints",
    "kindStr":"type_dimension",
    "description":"(deprecated) Number of constraints of this type.",
    "superNames":["section_molecule_constraint","settings_constraint"],
    "dtypeStr":"i"
  },{
    "name":"number_of_molecule_interactions",
    "kindStr":"type_dimension",
    "description":"(deprecated) Number of bonded interactions of this type.",
    "superNames":["section_molecule_interaction","settings_interaction"],
    "dtypeStr":"i"
  },{
    "name":"number_of_soap_coefficients",
    "kindStr":"type_dimension",
    "description":"number of soap coefficients",
    "superNames":["section_soap_coefficients"],
    "dtypeStr":"i"
  },{
    "name":"number_of_topology_atoms",
    "kindStr":"type_dimension",
    "description":"Number of atoms in the system described by this topology.",
    "superNames":["section_topology"],
    "dtypeStr":"i"
  },{
    "name":"number_of_topology_molecules",
    "kindStr":"type_dimension",
    "description":"(deprecated) Number of molecules in the system, as described by this topology.",
    "superNames":["section_topology"],
    "dtypeStr":"i"
  },{
    "name":"oscillator_strengths",
    "description":"Excited states oscillator strengths.",
    "superNames":["section_excited_states"],
    "dtypeStr":"f",
    "shape":["number_of_excited_states"]
  },{
    "name":"response_context",
    "kindStr":"type_section",
    "description":"The top level context containing the reponse to an api query, when using jsonAPI they are tipically in the meta part",
    "superNames":[]
  },{
    "name":"response_message",
    "description":"Message outputted by the program formatting the data in the current format",
    "superNames":["section_response_message"],
    "dtypeStr":"C"
  },{
    "name":"response_message_count",
    "description":"How many times this message was repeated",
    "superNames":["section_response_message"],
    "dtypeStr":"i"
  },{
    "name":"response_message_level",
    "description":"level of the message: 0 fatal, 1 error, 2 warning, 3 debug",
    "superNames":["section_response_message"],
    "dtypeStr":"i"
  },{
    "name":"section_atom",
    "kindStr":"type_section",
    "description":"Section describing an atom in the system.",
    "superNames":["section_topology"]
  },{
    "name":"section_atom_type",
    "kindStr":"type_section",
    "description":"(deprecated) Section describing a type of atom in the system.",
    "superNames":["section_topology"]
  },{
    "name":"section_constraint",
    "kindStr":"type_section",
    "description":"Section describing a constraint between arbitrary atoms.",
    "superNames":["section_constraints","settings_constraint"]
  },{
    "name":"section_constraints",
    "kindStr":"type_section",
    "description":"Section describing a constraint between arbitrary atoms.",
    "superNames":["section_run"]
  },{
    "name":"section_dft_plus_u_orbital",
    "kindStr":"type_section",
    "description":"Section for DFT+U-settings of a single orbital",
    "superNames":["section_method"]
  },{
    "name":"section_excited_states",
    "kindStr":"type_section",
    "description":"Excited states properties.",
    "superNames":["section_single_configuration_calculation"]
  },{
    "name":"section_group",
    "kindStr":"type_section",
    "description":"Section describing a group (pairs, angles, molecules, etc.) between arbitrary atoms.",
    "superNames":["section_topology"]
  },{
    "name":"section_interaction",
    "kindStr":"type_section",
    "description":"Section containing the description of a bonded interaction between arbitrary atoms.",
    "superNames":["section_method","settings_interaction"]
  },{
    "name":"section_method_basis_set",
    "kindStr":"type_section",
    "description":"This section contains the definition of the basis sets that are defined independently of the atomic configuration.",
    "superNames":["section_method"]
  },{
    "name":"section_molecule_constraint",
    "kindStr":"type_section",
    "description":"(deprecated) Section describing a constraint between atoms within a molecule.",
    "superNames":["section_molecule_type","settings_constraint"]
  },{
    "name":"section_molecule_interaction",
    "kindStr":"type_section",
    "description":"(deprecated) Section describing a bonded interaction between atoms within a molecule.",
    "superNames":["section_molecule_type","settings_interaction"]
  },{
    "name":"section_molecule_type",
    "kindStr":"type_section",
    "description":"(deprecated) Section describing a type of molecule in the system.",
    "superNames":["section_topology"]
  },{
    "name":"section_response_message",
    "kindStr":"type_section",
    "description":"Messages outputted by the program formatting the data in the current response",
    "superNames":["response_context"]
  },{
    "name":"section_soap",
    "kindStr":"type_section",
    "description":"Stores a soap descriptor for this configuration.",
    "superNames":["section_system"]
  },{
    "name":"section_soap_coefficients",
    "kindStr":"type_section",
    "description":"Stores the soap coefficients for the pair of atoms given in soap_coefficients_atom_pair.",
    "superNames":["section_soap"]
  },{
    "name":"section_topology",
    "kindStr":"type_section",
    "description":"Section containing the definition of topology (connectivity among atoms) of a system.",
    "superNames":["section_run"]
  },{
    "name":"settings_atom_in_molecule",
    "kindStr":"type_abstract_document_content",
    "description":"(deprecated) Parameters of an atom within a molecule.",
    "superNames":[]
  },{
    "name":"settings_constraint",
    "kindStr":"type_abstract_document_content",
    "description":"Some parameters that describe a constraint",
    "superNames":[]
  },{
    "name":"settings_interaction",
    "kindStr":"type_abstract_document_content",
    "description":"Some parameters that describe a bonded interaction.",
    "superNames":[]
  },{
    "name":"shortened_meta_info",
    "description":"A meta info whose corresponding data has been shortened",
    "superNames":["response_context"],
    "dtypeStr":"C",
    "repeats":true
  },{
    "name":"single_configuration_calculation_to_constraints_ref",
    "description":"Reference to the constraints used for this system.",
    "superNames":["section_single_configuration_calculation"],
    "dtypeStr":"r",
    "referencedSections":["section_constraints"]
  },{
    "name":"single_configuration_calculation_to_topology_ref",
    "description":"Reference to the topology used for this system.",
    "superNames":["section_single_configuration_calculation"],
    "dtypeStr":"r",
    "referencedSections":["section_topology"]
  },{
    "name":"soap_angular_basis_l",
    "description":"angular basis L",
    "superNames":["section_soap","soap_parameter"],
    "dtypeStr":"i"
  },{
    "name":"soap_angular_basis_type",
    "description":"angular basis type",
    "superNames":["section_soap","soap_parameter"],
    "dtypeStr":"C",
    "values":{
      "spherical-harmonic":"Uses spherical harmonics for the angular basis"
742
    }
743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760
  },{
    "name":"soap_coefficients",
    "description":"Compressed coefficient of the soap descriptor for the atom pair soap_coefficients_atom_pair",
    "superNames":["section_soap_coefficients"],
    "dtypeStr":"f",
    "shape":["number_of_soap_coefficients"]
  },{
    "name":"soap_coefficients_atom_pair",
    "description":"Pair of atoms described in the current section",
    "superNames":["section_soap_coefficients"],
    "dtypeStr":"C"
  },{
    "name":"soap_kernel_adaptor",
    "description":"kernel adaptor",
    "superNames":["section_soap","soap_parameter"],
    "dtypeStr":"C",
    "values":{
      "specific-unique-dmap":"..."
761
    }
762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855
  },{
    "name":"soap_parameter",
    "kindStr":"type_abstract_document_content",
    "description":"A soap parameter",
    "superNames":[]
  },{
    "name":"soap_parameters_gid",
    "description":"Unique checksum of all the soap parameters (all those with abstract type soap_parameter) with prefix psoap",
    "superNames":["section_soap","derived_quantity"],
    "dtypeStr":"C"
  },{
    "name":"soap_radial_basis_integration_steps",
    "description":"radial basis integration steps",
    "superNames":["section_soap","soap_parameter"],
    "dtypeStr":"i"
  },{
    "name":"soap_radial_basis_mode",
    "description":"radial basis mode",
    "superNames":["section_soap","soap_parameter"],
    "dtypeStr":"C"
  },{
    "name":"soap_radial_basis_n",
    "description":"radial basis N",
    "superNames":["section_soap","soap_parameter"],
    "dtypeStr":"i"
  },{
    "name":"soap_radial_basis_sigma",
    "description":"radial basis sigma",
    "superNames":["section_soap","soap_parameter"],
    "dtypeStr":"f"
  },{
    "name":"soap_radial_basis_type",
    "description":"radial basis type",
    "superNames":["section_soap","soap_parameter"],
    "dtypeStr":"C"
  },{
    "name":"soap_radial_cutoff_center_weight",
    "description":"radial cutoff center weight",
    "superNames":["section_soap","soap_parameter"],
    "dtypeStr":"f"
  },{
    "name":"soap_radial_cutoff_rc",
    "description":"radial cutoff",
    "superNames":["section_soap","soap_parameter"],
    "dtypeStr":"f"
  },{
    "name":"soap_radial_cutoff_rc_width",
    "description":"radial cutoff width",
    "superNames":["section_soap","soap_parameter"],
    "dtypeStr":"i"
  },{
    "name":"soap_radial_cutoff_type",
    "description":"radial cutoff type",
    "superNames":["section_soap","soap_parameter"],
    "dtypeStr":"C"
  },{
    "name":"soap_spectrum_2l1_norm",
    "description":"2l1 norm spectrum",
    "superNames":["section_soap","soap_parameter"],
    "dtypeStr":"b"
  },{
    "name":"soap_spectrum_global",
    "description":"global spectrum",
    "superNames":["section_soap","soap_parameter"],
    "dtypeStr":"b"
  },{
    "name":"soap_spectrum_gradients",
    "description":"gradients in specturm",
    "superNames":["section_soap","soap_parameter"],
    "dtypeStr":"b"
  },{
    "name":"soap_type_list",
    "description":"Type list",
    "superNames":["section_soap","soap_parameter"],
    "dtypeStr":"C",
    "repeats":true
  },{
    "name":"topology_force_field_name",
    "description":"(deprecated) 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).",
    "superNames":["section_topology"],
    "dtypeStr":"C"
  },{
    "name":"topology_ref",
    "description":"Reference to the topology used for this system; if not given, the trivial topology should be assumed.",
    "superNames":["section_system"],
    "dtypeStr":"r",
    "referencedSections":["section_topology"]
  },{
    "name":"transition_dipole_moments",
    "description":"Transition dipole moments.",
    "superNames":["section_excited_states"],
    "dtypeStr":"f",
    "shape":["number_of_excited_states",3]
  }]
856
}