common.nomadmetainfo.json 119 KB
Newer Older
1 2 3
{
  "type": "nomad_meta_info_1_0",
  "description": "common meta info, not specific to any code",
4
  "metaInfos": [ {
5
      "description": "Information that *in theory* should have no influence on the results.",
6
      "kindStr": "type_abstract_document_content",
7 8
      "name": "accessory_info",
      "superNames": []
9
    }, {
Luca's avatar
Luca committed
10
      "description": "Forces on the atoms as minus gradient of energy_free, without forces' unitary-transformation (rigid body) filtering and without constraints. The derivatives with respect to displacements of the nuclei in the gradient are evaluated according to the coordinate system defined in coordinate_system. The (electronic) energy_free contains the information on the change in (fractional) occupation of the electronic eigenstates, so that in its derivatives also these changes are accounted for (yielding a truly conserved energy quantity). These forces may contain unitary transformations (translations of the center of mass and rigid rotations of the whole system, when non periodic) that are normally filtered separately (see atom_forces_free). Also forces due to constraints like fixed atoms, distances, angles, dihedrals, and so on, are considered separately (see atom_forces_free).",
Franz Knuth's avatar
Franz Knuth committed
11 12 13 14 15 16 17 18 19 20 21 22
      "dtypeStr": "f",
      "name": "atom_forces_free_raw",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
Luca's avatar
Luca committed
23
      "description": "Forces on the atoms as minus gradient of energy_free, including forces' unitary-transformation (rigid body) filtering and including constraints, if present. The derivatives with respect to displacements of the nuclei in the gradient are evaluated according to the coordinate system defined in coordinate_system. The (electronic) energy_free contains the information on the change in (fractional) occupation of the electronic eigenstates, so that in its derivatives also these changes are accounted for (yielding a truly conserved energy quantity). In addition, these forces are obtained by filtering out the unitary transformations (translations of the center of mass and rigid rotations of the whole system, when non periodic), atom_forces_free_raw for the unfiltered counterpart. Furthermore, forces due to constraints like fixed atoms, distances, angles, dihedrals, and so on, are here included (see atom_forces_free_raw for the unfiltered counterpart).",
24
      "dtypeStr": "f",
25
      "name": "atom_forces_free",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
26 27
      "repeats": true,
      "shape": [
28
        "number_of_atoms",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
29 30
        3
      ],
31
      "superNames": [
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
32 33 34
        "atom_forces_type"
      ],
      "units": "N"
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
35
    }, {
Luca's avatar
Luca committed
36
      "description": "Forces on the atoms as minus gradient of energy_total, without forces' unitary-transformation (rigid body) filtering and without constraints. The derivatives with respect to displacements of the nuclei in the gradient are evaluated according to the coordinate system defined in coordinate_system. These forces may contain unitary transformations (translations of the center of mass and rigid rotations of the whole system, when non periodic) that are normally filtered separately (see atom_forces). Also forces due to constraints like fixed atoms, distances, angles, dihedrals, and so on, are considered separately (see atom_forces).",
Franz Knuth's avatar
Franz Knuth committed
37 38 39 40 41 42 43 44 45 46 47 48
      "dtypeStr": "f",
      "name": "atom_forces_raw",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
Luca's avatar
Luca committed
49
      "description": "Forces on the atoms as minus gradient of energy_total_T0, without forces' unitary-transformation (rigid body) filtering and without constraints. The derivatives with respect to displacements of the nuclei in the gradient are evaluated according to the coordinate system defined in coordinate_system. These forces may contain unitary transformations (translations of the center of mass and rigid rotations of the whole system, when non periodic) that are normally filtered separately (see atom_forces_T0). Also forces due to constraints like fixed atoms, distances, angles, dihedrals, and so on, are considered separately (see atom_forces_T0).",
Franz Knuth's avatar
Franz Knuth committed
50 51 52 53 54 55 56 57 58 59 60 61
      "dtypeStr": "f",
      "name": "atom_forces_T0_raw",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
Luca's avatar
Luca committed
62
      "description": "Forces on the atoms as minus gradient of energy_total_T0, including forces' unitary-transformation (rigid body) filtering and including constraints, if present. The derivatives with respect to displacements of the nuclei in the gradient are evaluated according to the coordinate system defined in coordinate_system. In addition, these forces are obtained by filtering out the unitary transformations (translations of the center of mass and rigid rotations of the whole system, when non periodic), atom_forces_free_T0_raw for the unfiltered counterpart. Furthermore, forces due to constraints like fixed atoms, distances, angles, dihedrals, and so on, are here included (see atom_forces_free_T0_raw for the unfiltered counterpart).",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
63
      "dtypeStr": "f",
64
      "name": "atom_forces_T0",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
65 66
      "repeats": true,
      "shape": [
67
        "number_of_atoms",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
68 69 70 71 72 73 74
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
75
      "description": "Some forces on the atoms (i.e. minus derivatives of some energy with respect to the atom position).",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
76
      "dtypeStr": "f",
77 78
      "kindStr": "type_abstract_document_content",
      "name": "atom_forces_type",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
79 80
      "repeats": true,
      "superNames": [
81
        "section_single_configuration_calculation"
82
      ]
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
83
    }, {
Luca's avatar
Luca committed
84
      "description": "Forces on the atoms as minus gradient of energy_total, including forces' unitary-transformation (rigid body) filtering and including constraints, if present. The derivatives with respect to displacements of the nuclei in the gradient are evaluated according to the coordinate system defined in coordinate_system. In addition, these forces are obtained by filtering out the unitary transformations (translations of the center of mass and rigid rotations of the whole system, when non periodic), atom_forces_raw for the unfiltered counterpart. Furthermore, forces due to constraints like fixed atoms, distances, angles, dihedrals, and so on, are here included (see atom_forces_raw for the unfiltered counterpart).",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
85
      "dtypeStr": "f",
86
      "name": "atom_forces",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
87 88
      "repeats": true,
      "shape": [
89
        "number_of_atoms",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
90 91 92 93 94 95
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
96
    }, {
Luca's avatar
Luca committed
97
      "description": "Charge of each atom in the molecule.",
98 99
      "dtypeStr": "f",
      "name": "atom_in_molecule_charge",
100 101 102 103 104
      "shape": [
        "number_of_atoms_in_molecule"
      ],
      "superNames": [
        "settings_atom_in_molecule"
Luca's avatar
Luca committed
105 106
      ],
      "units": "C"
107 108
    }, {
      "description": "Name (label) of each atom in the molecule.",
109 110
      "dtypeStr": "C",
      "name": "atom_in_molecule_name",
111 112 113 114 115 116 117
      "shape": [
        "number_of_atoms_in_molecule"
      ],
      "superNames": [
        "settings_atom_in_molecule"
      ]
    }, {
118 119 120 121 122 123
      "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"
      ],
124 125 126 127 128 129
      "shape": [
        "number_of_atoms_in_molecule"
      ],
      "superNames": [
        "settings_atom_in_molecule"
      ]
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
130
    }, {
131
      "description": "Labels of the atoms. These strings identify the atom kind and conventionally start with the symbol of the atomic species plus possible a number. They can be used for particles that do not correspond to atoms (e.g., ghost atoms in some atom centered codes). This metadata defines a configuration and is required.",
132 133 134 135 136
      "dtypeStr": "C",
      "name": "atom_label",
      "shape": [
        "number_of_atoms"
      ],
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
137
      "superNames": [
138
        "configuration_core"
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
139 140
      ]
    }, {
141
      "description": "Positions of the atoms. This metadata defines a configuration and is required.",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
142 143 144
      "dtypeStr": "f",
      "name": "atom_position",
      "shape": [
145
        "number_of_atoms",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
146 147 148 149 150 151
        3
      ],
      "superNames": [
        "configuration_core"
      ],
      "units": "m"
152
    }, {
153
      "description": "Energy values of the atom-projected density of (electronic-energy) states (DOS).",
154 155 156 157 158 159 160 161 162 163
      "dtypeStr": "f",
      "name": "atom_projected_dos_energies",
      "shape": [
        "n_atom_projected_dos_values"
      ],
      "superNames": [
        "section_atom_projected_dos"
      ],
      "units": "J"
    }, {
164
      "description": "Tuples of $l$ and $m$ values for which atom_projected_dos_values_lm are given. The integer numbers for $m$ have a different meaning depending on atom_projected_dos_m_kind and this is described in the [m\\_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).",
165 166 167 168 169 170 171 172 173 174
      "dtypeStr": "i",
      "name": "atom_projected_dos_lm",
      "shape": [
        "number_of_lm_atom_projected_dos",
        2
      ],
      "superNames": [
        "section_atom_projected_dos"
      ]
    }, {
175
      "description": "String describing what the integer numbers of $m$ in atom_projected_dos_lm mean as described in the [m\\_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).",
176 177 178 179 180 181
      "dtypeStr": "C",
      "name": "atom_projected_dos_m_kind",
      "shape": [],
      "superNames": [
        "section_atom_projected_dos"
      ]
182
    }, {
183
      "description": "Values (number of states for a given energy, given in atom_projected_dos_energies) of the atom-projected density of (electronic-energy) states, divided into contributions from each $l,m$ channel.",
184 185 186 187 188 189 190 191 192 193 194
      "dtypeStr": "f",
      "name": "atom_projected_dos_values_lm",
      "shape": [
        "number_of_lm_atom_projected_dos",
        "max_spin_channel",
        "number_of_atoms",
        "n_atom_projected_dos_values"
      ],
      "superNames": [
        "section_atom_projected_dos"
      ]
195
    }, {
196
      "description": "Values (number of states for a given energy, given in atom_projected_dos_energies) of the atom-projected density of (electronic-energy) states (DOS), summed up over all $l$ channels.",
197 198 199 200
      "dtypeStr": "f",
      "name": "atom_projected_dos_values_total",
      "shape": [
        "max_spin_channel",
201
        "number_of_atoms",
202 203 204 205 206
        "n_atom_projected_dos_values"
      ],
      "superNames": [
        "section_atom_projected_dos"
      ]
207
    }, {
208
      "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.",
209 210 211 212 213 214 215
      "dtypeStr": "i",
      "name": "atom_to_molecule",
      "shape": [
        "number_of_topology_atoms",
        2
      ],
      "superNames": [
216
        "section_topology"
217 218
      ]
    }, {
219
      "description": "Charge of the atom type.",
Chibani, Wael (wlc)'s avatar
Chibani, Wael (wlc) committed
220
      "dtypeStr": "f",
221
      "name": "atom_type_charge",
222 223 224
      "shape": [],
      "superNames": [
        "section_atom_type"
225 226
      ],
      "units": "C"
227
    }, {
228
      "description": "Mass of the atom type.",
Chibani, Wael (wlc)'s avatar
Chibani, Wael (wlc) committed
229
      "dtypeStr": "f",
230 231 232 233
      "name": "atom_type_mass",
      "shape": [],
      "superNames": [
        "section_atom_type"
Chibani, Wael (wlc)'s avatar
Chibani, Wael (wlc) committed
234 235
      ],
      "units": "kg"
236
    }, {
237
      "description": "Name (label) of the atom type.",
238
      "dtypeStr": "C",
239
      "name": "atom_type_name",
240 241 242 243
      "shape": [],
      "superNames": [
        "section_atom_type"
      ]
244
    }, {
245
      "description": "Velocities of the nuclei.",
246 247 248 249 250 251 252 253 254 255 256
      "dtypeStr": "f",
      "name": "atom_velocities",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "section_system_description"
      ],
      "units": "m/s"
257
    }, {
258
      "description": "String describing the method used to obtain the multipoles as described in the [atomic\\_multipole\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/atomic-multipole-kind).",
259 260 261 262 263 264 265
      "dtypeStr": "C",
      "name": "atomic_multipole_kind",
      "shape": [],
      "superNames": [
        "section_atomic_multipoles"
      ]
    }, {
266
      "description": "Tuples of $l$ and $m$ values for which the atomic multipoles are given. The integer numbers for m have a different meaning depending on atomic_multipole_m_kind and this is described in the [m\\_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).",
267 268 269
      "dtypeStr": "i",
      "name": "atomic_multipole_lm",
      "shape": [
270
        "number_of_lm_atomic_multipoles",
271
        2
272 273 274 275
      ],
      "superNames": [
        "section_atomic_multipoles"
      ]
276
    }, {
277
      "description": "String describing what the integer numbers of $m$ in atomic_multipole_lm mean as described in the [m\\_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).",
278 279 280 281 282 283
      "dtypeStr": "C",
      "name": "atomic_multipole_m_kind",
      "shape": [],
      "superNames": [
        "section_atomic_multipoles"
      ]
284
    }, {
285
      "description": "Value of the dipole (or monopole/charge for $l$ = 0) for each atom, calculated as described in atomic_multipole_kind.",
286 287 288
      "dtypeStr": "f",
      "name": "atomic_multipole_value",
      "shape": [
289
        "number_of_lm_atomic_multipoles",
290 291 292 293 294
        "number_of_atoms"
      ],
      "superNames": [
        "section_atomic_multipoles"
      ]
295
    }, {
296
      "description": "Energies of the $k$ bands (electronic band structure).",
297
      "dtypeStr": "f",
298 299
      "name": "band_energies",
      "shape": [
300
        "number_of_k_point_segments",
301 302 303 304
        "max_spin_channel",
        "n_k_points",
        "n_eigen_values"
      ],
305 306
      "superNames": [
        "section_k_band"
307 308
      ],
      "units": "J"
309
    }, {
310
      "description": "Fractional coordinates of the $k$ points (i.e. in the basis of the reciprocal lattice vectors) actually building the band.",
311
      "dtypeStr": "f",
312 313
      "name": "band_k_points",
      "shape": [
314
        "number_of_k_point_segments",
315 316 317
        "n_k_points_per_segment",
        3
      ],
318 319 320 321
      "superNames": [
        "section_k_band"
      ]
    }, {
322
      "description": "Occupation of the $k$-point along the band.",
323
      "dtypeStr": "f",
324 325
      "name": "band_occupation",
      "shape": [
326
        "number_of_k_point_segments",
327 328 329 330
        "max_spin_channel",
        "n_k_points",
        "n_eigen_values"
      ],
331 332 333 334
      "superNames": [
        "section_k_band"
      ]
    }, {
335
      "description": "Start and end labels of the points in the one-dimensional pathway sampled in the $k$-space.",
336
      "dtypeStr": "C",
337 338
      "name": "band_segm_labels",
      "shape": [
339
        "number_of_k_point_segments",
340 341
        2
      ],
342 343 344 345
      "superNames": [
        "section_k_band"
      ]
    }, {
346
      "description": "Fractional coordinates of the start and end point (i.e. in the basis of the reciprocal lattice vectors) of the segments sampled in the $k$-space.",
347 348 349
      "dtypeStr": "f",
      "name": "band_segm_start_end",
      "shape": [
350
        "number_of_k_point_segments",
351 352 353
        2,
        3
      ],
354
      "superNames": [
355
        "section_k_band"
356 357
      ]
    }, {
358
      "description": "Azimuthal quantum number ($l$) value (of the angular part given by the spherical harmonic $Y_{lm}$) of the basis function.",
359 360 361
      "dtypeStr": "i",
      "name": "basis_set_atom_centered_ls",
      "shape": [
362
        "number_of_kinds_in_basis_set_atom_centered"
363
      ],
364
      "superNames": [
365
        "section_basis_set_atom_centered"
366
      ]
367
    }, {
368
      "description": "Radial function of the different basis function kinds, the 5 values are $r$, $f(r)$, $f'(r)$, $f(r)*r$, $\\frac{d}{dr}(f(r)*r)$ and are given by default on an equispaced grid from 0 to 4 nm.",
369
      "dtypeStr": "f",
370 371
      "name": "basis_set_atom_centered_radial_functions",
      "shape": [
372
        "number_of_kinds_in_basis_set_atom_centered",
373 374 375
        401,
        5
      ],
376
      "superNames": [
377
        "section_basis_set_atom_centered"
378 379
      ]
    }, {
380
      "description": "Code dependent but explicative base name of the basis function, not unique. Details are explained in the [basis\\_set\\_atom\\_centered\\_short\\_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-atom-centered-short-name), this name should not contain the atom kind (to simplify the use of a single name for multiple elements).",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
381 382
      "dtypeStr": "C",
      "name": "basis_set_atom_centered_short_name",
383
      "shape": [],
384
      "superNames": [
385
        "section_basis_set_atom_centered"
386 387
      ]
    }, {
388
      "description": "Code dependent explicative and unique name of the basis function, it uses basis_set_atom_centered_short_name and if not equal to the default basis set implied by that name appends the first 10 characters of the base64 url encoding of the SHA-512 of the diffs stored as normalized json, details are explained in the [basis\\_set\\_atom\\_centered\\_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-atom-centered-unique-name), this name should not contain the atom kind (to simplify the use of a single name for multiple elements).",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
389 390 391
      "dtypeStr": "C",
      "name": "basis_set_atom_centered_unique_name",
      "shape": [],
392
      "superNames": [
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
393 394 395
        "section_basis_set_atom_centered"
      ]
    }, {
396
      "description": "Atomic number (number of protons) of the atom for which this basis set is thought (0 means unspecified, or a pseudo atom).",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
397
      "dtypeStr": "i",
398
      "name": "basis_set_atom_number",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
399 400 401
      "shape": [],
      "superNames": [
        "section_basis_set_atom_centered"
402 403
      ]
    }, {
404
      "description": "A cell_associated basis set type. This string should appear as defined in the [basis\\_set\\_cell\\_associated\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-cell-associated-kind).",
405
      "dtypeStr": "C",
406
      "name": "basis_set_cell_associated_kind",
407
      "repeat": false,
408 409
      "shape": [],
      "superNames": [
410
        "section_basis_set_cell_associated"
411
      ]
412
    }, {
413
      "description": "A descriptive name identifying the basis set. This string should appear as defined in the [basis\\_set\\_cell\\_associated\\_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-cell-associated-name).",
414
      "dtypeStr": "C",
415
      "name": "basis_set_cell_associated_name",
416
      "repeat": false,
417 418
      "shape": [],
      "superNames": [
419
        "section_basis_set_cell_associated"
420
      ]
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
421
    }, {
422
      "description": "Description of the building blocs of a basis set.",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
423 424 425
      "kindStr": "type_abstract_document_content",
      "name": "basis_set_description",
      "superNames": [
426
        "section_run"
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
427 428
      ]
    }, {
429
      "description": "String describing the kind of basis set (its use, for example wavefunction). The values are described in the [basis\\_set\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-kind).",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
430 431 432 433 434 435 436
      "dtypeStr": "C",
      "name": "basis_set_kind",
      "shape": [],
      "superNames": [
        "section_basis_set"
      ]
    }, {
437
      "description": "String identifying the basis set in an unique way. The values are described in the [basis\\_set\\_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-name).",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
438 439 440 441 442 443
      "dtypeStr": "C",
      "name": "basis_set_name",
      "shape": [],
      "superNames": [
        "section_basis_set"
      ]
444
    }, {
445
      "description": "Spherical cutoff  in reciprocal space for a planewave basis set. It is the energy of the highest planewave ($\\frac{\\hbar^2|k+G|^2}{2m_e}$) kept into the basis. Note that normally the basis set is used for the wavefunctions, and the density would have 4 times the cutoff, but this actually depends on the use of the basis set by the method.",
446 447
      "dtypeStr": "f",
      "name": "basis_set_plan_wave_cutoff",
448 449
      "shape": [],
      "superNames": [
450
        "section_basis_set_cell_associated"
451 452
      ],
      "units": "J"
453
    }, {
454
      "description": "String identifying in an unique way the basis set used for the final wavefunctions calculated with XC_method. It should refer (and be the same) to some basis_set_name which is described in the [basis\\_set\\_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-name).",
455
      "dtypeStr": "C",
456
      "name": "basis_set",
457 458
      "shape": [],
      "superNames": [
459
        "section_single_configuration_calculation"
460
      ]
461
    }, {
462
      "derived": true,
463
      "description": "String that represents the method used to calculate the energy_current. If the method is perturbative, this string does not describe the starting point method which should be referenced through section_method_to_method_refs. For scf ab initio calculation, for example, this is composed of XC_method and basis_set and a unique sha, see [calculation\\_method\\_current wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/calculation-method-current) for the details.",
464 465 466 467
      "dtypeStr": "C",
      "name": "calculation_method_current",
      "repeats": false,
      "shape": [],
468
      "superNames": [
469 470 471
        "section_method"
      ]
    }, {
472
      "description": "Kind of method in calculation_method_current: absolute or perturbative.",
473 474 475 476 477 478 479 480 481
      "dtypeStr": "C",
      "name": "calculation_method_kind",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "derived": true,
482
      "description": "String that uniquely represents the method used to calculate energy_total; this consists of calculation_method_current plus '@' and calculation_method of the method_to_method_ref with method_to_method_kind = starting\\_point for perturbative methods.",
483 484 485 486 487 488 489
      "dtypeStr": "C",
      "name": "calculation_method",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_method"
      ]
490
    }, {
491
      "description": "URL used to reference externally stored calculation as defined in the [calculation\\_to\\_calculation\\_external\\_url wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/calculation-to-calculation-external-url).",
492 493 494 495 496 497 498 499
      "dtypeStr": "C",
      "name": "calculation_to_calculation_external_url",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_calculation_to_calculation_refs"
      ]
    }, {
500
      "description": "String defining the kind of relationship that there is between this and the referenced calculation. Valid values are described in the [calculation\\_to\\_calculation\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/calculation-to-calculation-kind).",
501 502 503 504 505 506 507 508
      "dtypeStr": "C",
      "name": "calculation_to_calculation_kind",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_calculation_to_calculation_refs"
      ]
    }, {
509
      "description": "Reference to another calculation. If both this and calculation_to_calculation_external_url are given, this is assumed to be a local copy of the URL. The kind of relationship is specified by calculation_to_calculation_kind.",
510 511 512 513 514 515 516 517 518 519
      "dtypeStr": "r",
      "name": "calculation_to_calculation_ref",
      "referencedSections": [
        "section_single_configuration_calculation"
      ],
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_calculation_to_calculation_refs"
      ]
520
    }, {
521
      "description": "Properties actually defining the current configuration.",
522
      "kindStr": "type_abstract_document_content",
523 524
      "name": "configuration_core",
      "repeats": false,
525
      "superNames": [
526
        "section_system_description"
527 528
      ]
    }, {
529
      "description": "Which of the lattice vectors use periodic boundary conditions.",
530 531
      "dtypeStr": "b",
      "name": "configuration_periodic_dimensions",
532
      "repeats": true,
533 534 535
      "shape": [
        3
      ],
536
      "superNames": [
537 538
        "configuration_core"
      ]
539
    }, {
540
      "description": "A quantity that is preserved during the time propagation (for example, kinetic+potential energy during NVE).",
541 542
      "kindStr": "type_abstract_document_content",
      "name": "conserved_quantity",
543 544
      "repeats": false,
      "shape": [],
545
      "superNames": []
546 547 548 549 550 551 552 553 554 555 556 557
    }, {
      "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",
      "shape": [
        "number_of_constraints",
        "number_of_atoms_per_constraint"
      ],
      "superNames": [
        "section_constraint"
      ]
    }, {
558
      "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).",
559 560 561 562 563 564 565
      "dtypeStr": "C",
      "name": "constraint_kind",
      "shape": [],
      "superNames": [
        "section_constraint"
      ]
    }, {
566
      "description": "Explicit constraint parameters for this kind of constraint (depending on the constraint type, some might be given implicitly through other means).",
567 568 569 570 571 572
      "dtypeStr": "D",
      "name": "constraint_parameters",
      "shape": [],
      "superNames": [
        "section_constraint"
      ]
573
    }, {
574
      "description": "Energies of the Density of (electronic-energy) states (DOS). This is the total DOS, see atom_projected_dos_energies.",
575 576 577 578 579 580 581 582 583 584
      "dtypeStr": "f",
      "name": "dos_energies",
      "shape": [
        "n_dos_values"
      ],
      "superNames": [
        "section_dos"
      ],
      "units": "J"
    }, {
585
      "description": "Values (number of states for a given energy, given in dos_energies) of Density of (electronic-energy) states (DOS).",
586 587 588 589 590 591 592 593 594
      "dtypeStr": "f",
      "name": "dos_values",
      "shape": [
        "max_spin_channel",
        "n_dos_values"
      ],
      "superNames": [
        "section_dos"
      ]
595
    }, {
596
      "description": "Values of the (electronic-energy) eigenvalues.",
597
      "dtypeStr": "f",
598 599
      "name": "eigenvalues_eigenvalues",
      "shape": [
600 601
        "number_of_eigenvalues_kpoints",
        "number_of_eigenvalues"
602 603 604 605 606
      ],
      "superNames": [
        "section_eigenvalues"
      ]
    }, {
607
      "description": "A short string describing the kind of eigenvalues, as defined in the [eigenvalues\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/eigenvalues-kind).",
608 609
      "dtypeStr": "C",
      "name": "eigenvalues_kind",
610 611
      "shape": [],
      "superNames": [
612 613 614
        "section_eigenvalues"
      ]
    }, {
615
      "description": "$k$ points on which the eigenvalues tabulated in eigenvalues_eigenvalues were evaluated.",
616 617 618
      "dtypeStr": "f",
      "name": "eigenvalues_kpoints",
      "shape": [
619
        "number_of_eigenvalues_kpoints",
620
        3
621
      ],
622 623 624
      "superNames": [
        "section_eigenvalues"
      ]
625
    }, {
626
      "description": "Occupation of the eigenstates.",
627
      "dtypeStr": "f",
628 629
      "name": "eigenvalues_occupation",
      "shape": [
630 631
        "number_of_eigenvalues_kpoints",
        "number_of_eigenvalues"
632 633 634 635
      ],
      "superNames": [
        "section_eigenvalues"
      ]
636
    }, {
637
      "description": "Electronic kinetic energy as defined in XC_method during the scf iterations.",
638 639 640 641 642 643 644 645 646
      "dtypeStr": "f",
      "name": "electronic_kinetic_energy_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
647
    }, {
648
      "description": "Electronic kinetic energy as defined in XC_method.",
649
      "dtypeStr": "f",
650
      "name": "electronic_kinetic_energy",
651 652 653
      "repeats": false,
      "shape": [],
      "superNames": [
654 655
        "energy_component",
        "section_single_configuration_calculation"
656 657 658
      ],
      "units": "J"
    }, {
659
      "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).",
660 661
      "dtypeStr": "f",
      "name": "energy_C_mGGA",
662
      "repeats": false,
663
      "shape": [],
664
      "superNames": [
665 666 667
        "energy_type_C"
      ],
      "units": "J"
668
    }, {
669
      "description": "Correlation (C) energy using XC_functional.",
670
      "dtypeStr": "f",
671
      "name": "energy_C",
672 673
      "repeats": false,
      "shape": [],
674
      "superNames": [
675 676 677
        "energy_type_C"
      ],
      "units": "J"
678
    }, {
679
      "description": "At each scf iteration, change of total energy with respect to the previous scf iteration.",
680
      "dtypeStr": "f",
681
      "name": "energy_change_scf_iteration",
682 683
      "repeats": false,
      "shape": [],
684
      "superNames": [
685
        "error_estimate_partial",
686
        "energy_value",
687
        "section_scf_iteration"
688 689
      ],
      "units": "J"
690
    }, {
691
      "description": "Type of the shifted total energy, created to be comparable among different codes, numerical settings, etc. Details can be found on the [energy\\_comparable wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/energy-comparable).",
692
      "dtypeStr": "C",
693
      "name": "energy_comparable_kind",
694
      "shape": [],
695
      "superNames": [
696
        "section_energy_comparable"
697 698
      ]
    }, {
699
      "description": "Value of the shifted total energy, created to be comparable among different codes, numerical settings, etc. Details can be found on the [energy\\_comparable wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/energy-comparable).",
700
      "dtypeStr": "f",
701 702
      "name": "energy_comparable_value",
      "shape": [],
703
      "superNames": [
704
        "energy_total_potential",
705
        "section_energy_comparable"
706 707
      ],
      "units": "J"
708
    }, {
709
      "description": "A value of an energy component per atom.",
710 711 712
      "kindStr": "type_abstract_document_content",
      "name": "energy_component_per_atom",
      "shape": [],
713
      "superNames": [
714
        "energy_value"
715 716
      ]
    }, {
717
      "description": "A value of an energy component, expected to be an extensive property. ",
718
      "kindStr": "type_abstract_document_content",
719
      "name": "energy_component",
720 721
      "shape": [],
      "superNames": [
722
        "energy_value"
723 724
      ]
    }, {
725
      "description": "Entropy correction, to have a potential energy that compensates the changes in occupation, so that forces at finite T do not need to keep the change of occupation in account. Values during the scf iteration. Defined consistently with XC_method.",
726
      "dtypeStr": "f",
727 728 729 730 731 732 733 734 735 736 737 738
      "name": "energy_correction_entropy_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Entropy correction, to have a potential energy that compensates the changes in occupation, so that forces at finite T do not need to keep the change of occupation in account. Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_correction_entropy",
739
      "repeats": false,
740 741
      "shape": [],
      "superNames": [
742
        "energy_component",
743
        "section_single_configuration_calculation"
744 745
      ],
      "units": "J"
746
    }, {
747
      "description": "Correction to the density-density electrostatic energy in the sum of eigenvalues (that uses the mixed density on one side), and the fully consistend density-density electrostatic energy during the scf iterations. Defined consistently with XC_method.",
748 749 750 751 752 753 754 755 756 757
      "dtypeStr": "f",
      "name": "energy_correction_hartree_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
758
      "description": "Correction to the density-density electrostatic energy in the sum of eigenvalues (that uses the mixed density on one side), and the fully consistend density-density electrostatic energy. Defined consistently with XC_method.",
759
      "dtypeStr": "f",
760
      "name": "energy_correction_hartree",
761
      "repeats": false,
762 763
      "shape": [],
      "superNames": [
764 765
        "energy_component",
        "section_single_configuration_calculation"
766 767
      ],
      "units": "J"
768
    }, {
769
      "description": "Energy calculated with calculation_method_current. energy_current is equal to energy_total for non-perturbative methods. For perturbative methods, energy_current is equal to the correction: energy_total minus energy_total of the calculation_to_calculation_ref with calculation_to_calculation_kind = starting\\_point. See also [energy\\_current wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/energy-current).",
770 771 772 773 774 775 776 777 778
      "dtypeStr": "f",
      "name": "energy_current",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_single_configuration_calculation"
      ],
      "units": "J"
779
    }, {
780
      "derived": true,
781
      "description": "Total electrostatic energy (nuclei + electrons) during the scf itrations.",
782
      "dtypeStr": "f",
783
      "name": "energy_electrostatic_scf_iteration",
784
      "repeats": false,
785 786
      "shape": [],
      "superNames": [
787 788
        "energy_component",
        "section_scf_iteration"
789 790
      ],
      "units": "J"
791
    }, {
792
      "description": "Total electrostatic energy (nuclei + electrons), defined consistently with calculation_method.",
793
      "dtypeStr": "f",
794
      "name": "energy_electrostatic",
795 796 797
      "repeats": false,
      "shape": [],
      "superNames": [
798
        "energy_component",
799
        "section_single_configuration_calculation"
800 801
      ],
      "units": "J"
802
    }, {
803
      "description": "Free energy (whose minimum gives a density with smeared occupation) calculated with XC_method per atom during the scf iterations.",
804
      "dtypeStr": "f",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
805
      "name": "energy_free_per_atom_scf_iteration",
806 807 808
      "repeats": false,
      "shape": [],
      "superNames": [
809 810
        "energy_component_per_atom",
        "section_scf_iteration"
811 812 813
      ],
      "units": "J"
    }, {