public.nomadmetainfo.json 122 KB
Newer Older
1
2
{
  "type": "nomad_meta_info_1_0",
Luca's avatar
Luca committed
3
  "description": "Public meta info, not specific to any code",
4
5
6
7
8
9
  "metaInfos": [ {
      "description": "Information that *in theory* should have no influence on the results.",
      "kindStr": "type_abstract_document_content",
      "name": "accessory_info",
      "superNames": []
    }, {
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 in Cartesian coordinates. 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).",
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"
    }, {
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 in Cartesian coordinates. 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
25
26
27
28
29
30
31
32
33
34
35
      "dtypeStr": "f",
      "name": "atom_forces_free",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
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 in Cartesian coordinates. 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).",
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"
    }, {
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 in Cartesian coordinates. 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).",
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"
    }, {
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 in Cartesian coordinates. 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).",
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
      "dtypeStr": "f",
      "name": "atom_forces_T0",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
      "description": "Some forces on the atoms (i.e. minus derivatives of some energy with respect to the atom position).",
      "dtypeStr": "f",
      "kindStr": "type_abstract_document_content",
      "name": "atom_forces_type",
      "repeats": true,
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
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 in Cartesian coordinates. 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).",
85
86
87
88
89
90
91
92
93
94
95
96
      "dtypeStr": "f",
      "name": "atom_forces",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
    }, {
97
      "description": "Labels of the atoms. These strings identify the atom kind and conventionally start with the symbol of the atomic species, possibly followed by a number. The same atomic species can be labelled with more than one atom_label in order to distinguish, e.g., atoms of the same species assigned to different atom-centered basis sets or pseudopotentials, or simply atoms in different locations in the structure (e.g., bulk and surface). These labels can also be used for *particles* that do not correspond to physical atoms (e.g., ghost atoms in some codes using atom-centered basis sets). This metadata defines a configuration and is therefore required.",
98
99
100
101
102
103
104
105
106
      "dtypeStr": "C",
      "name": "atom_label",
      "shape": [
        "number_of_atoms"
      ],
      "superNames": [
        "configuration_core"
      ]
    }, {
107
      "description": "Positions of the atoms, in Cartesian coordinates. This metadata defines a configuration and is therefore required.",
108
109
110
111
112
113
114
115
116
117
118
      "dtypeStr": "f",
      "name": "atom_position",
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "configuration_core"
      ],
      "units": "m"
    }, {
Luca's avatar
Luca committed
119
      "description": "Array containing the set of discrete energy values for the atom-projected density of (electronic-energy) states (DOS).",
120
121
122
123
124
125
126
127
128
129
      "dtypeStr": "f",
      "name": "atom_projected_dos_energies",
      "shape": [
        "n_atom_projected_dos_values"
      ],
      "superNames": [
        "section_atom_projected_dos"
      ],
      "units": "J"
    }, {
130
      "description": "Tuples of $l$ and $m$ values for which atom_projected_dos_values_lm are given. For the quantum number $l$ the conventional meaning of azimuthal quantum number is always adopted. For the integer number $m$, besides the conventional use as magnetic quantum number ($l+1$ integer values from $-l$ to $l$), a set of different conventions is accepted (see the [m\\_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind). The actual adopted convention is specified by atom_projected_dos_m_kind.",
131
132
133
134
135
136
137
138
139
140
      "dtypeStr": "i",
      "name": "atom_projected_dos_lm",
      "shape": [
        "number_of_lm_atom_projected_dos",
        2
      ],
      "superNames": [
        "section_atom_projected_dos"
      ]
    }, {
Luca's avatar
Luca committed
141
      "description": "String describing what the integer numbers of $m$ in atom_projected_dos_lm mean. The admitted values are listed in the [m\\_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).",
142
143
144
145
146
147
148
      "dtypeStr": "C",
      "name": "atom_projected_dos_m_kind",
      "shape": [],
      "superNames": [
        "section_atom_projected_dos"
      ]
    }, {
Luca's avatar
Luca committed
149
      "description": "Values (number of states for a given energy, the set of discrete energy values is given in atom_projected_dos_energies) of the atom-projected density of (electronic-energy) states, divided into contributions from each $l,m$ channel. Here, there are as many atom-projected DOS as the number_of_atoms, the list of labels of the atoms is in atom_label, see atom_label fro what it is meant by *atom label*.",
150
151
152
153
154
155
156
157
158
159
160
161
      "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"
      ]
    }, {
Luca's avatar
Luca committed
162
      "description": "Values (number of states for a given energy, the set of discrete energy values is given in atom_projected_dos_energies) of the atom-projected density of (electronic-energy) states (DOS), summed up over all $l$ channels. Here, there are as many atom-projected DOS as the number_of_atoms, the list of labels of the atoms is in atom_label, see atom_label fro what it is meant by *atom label*.",
163
164
165
166
167
168
169
170
171
172
173
      "dtypeStr": "f",
      "name": "atom_projected_dos_values_total",
      "shape": [
        "max_spin_channel",
        "number_of_atoms",
        "n_atom_projected_dos_values"
      ],
      "superNames": [
        "section_atom_projected_dos"
      ]
    }, {
Luca's avatar
Luca committed
174
      "description": "Velocities of the nuclei, as derivative with respect to time of the coordinates expressed in Cartesian coordinates.",
175
176
177
178
179
180
181
182
183
184
185
186
      "dtypeStr": "f",
      "name": "atom_velocities",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "section_system_description"
      ],
      "units": "m/s"
    }, {
Luca's avatar
Luca committed
187
      "description": "String describing the method used to obtain the electrostatic multipoles (including the electric charge, dipole, etc.) for each atom. Such multipoles require a charge-density partitionig scheme, specified by the value of this metadata. Admitted values are listed in the [atomic\\_multipole\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/atomic-multipole-kind).",
188
189
190
191
192
193
194
      "dtypeStr": "C",
      "name": "atomic_multipole_kind",
      "shape": [],
      "superNames": [
        "section_atomic_multipoles"
      ]
    }, {
195
      "description": "Tuples of $l$ and $m$ values for which the atomic multipoles (including the electric charge, dipole, etc.) are given. The method used to obtain the multipoles is specified by atomic_multipole_kind. The meaning of the integer number $l$ is monopole/charge for $l=0$, dipole for $l=1$, quadrupole for $l=2$, etc. The meaning of the integer numbers $m$ is specified by atomic_multipole_m_kind.",
196
197
198
199
200
201
202
203
204
205
      "dtypeStr": "i",
      "name": "atomic_multipole_lm",
      "shape": [
        "number_of_lm_atomic_multipoles",
        2
      ],
      "superNames": [
        "section_atomic_multipoles"
      ]
    }, {
Luca's avatar
Luca committed
206
      "description": "String describing what the integer numbers $m$ in atomic_multipole_lm mean. Admitted values are listed in the [m\\_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).",
207
208
209
210
211
212
213
      "dtypeStr": "C",
      "name": "atomic_multipole_m_kind",
      "shape": [],
      "superNames": [
        "section_atomic_multipoles"
      ]
    }, {
Luca's avatar
Luca committed
214
      "description": "Value of the multipoles (including the monopole/charge for $l$ = 0, the dipole for $l$ = 1, etc.) for each atom, calculated as described in atomic_multipole_kind.",
215
216
217
218
219
220
221
222
223
224
      "dtypeStr": "f",
      "name": "atomic_multipole_value",
      "shape": [
        "number_of_lm_atomic_multipoles",
        "number_of_atoms"
      ],
      "superNames": [
        "section_atomic_multipoles"
      ]
    }, {
225
      "description": "Values of the energies of the $k$ bands in the electronic band structure. This is a fourth-order tensor, with one dimension used for the spin channels, one for the $k$ point segments (e.g., Gamma-L, the labels are specified in band_segm_labels), one for the $k$ points for each segment, and one for the eigenvalue sequence.",
226
227
228
229
230
      "dtypeStr": "f",
      "name": "band_energies",
      "shape": [
        "number_of_k_point_segments",
        "max_spin_channel",
Luca's avatar
Luca committed
231
        "n_k_points_per_segment",
232
233
234
235
236
237
238
        "n_eigen_values"
      ],
      "superNames": [
        "section_k_band"
      ],
      "units": "J"
    }, {
239
      "description": "Fractional coordinates of the $k$ points (i.e. in the basis of the reciprocal-lattice vectors) actually building the band.",
240
241
242
243
244
245
246
247
248
249
250
      "dtypeStr": "f",
      "name": "band_k_points",
      "shape": [
        "number_of_k_point_segments",
        "n_k_points_per_segment",
        3
      ],
      "superNames": [
        "section_k_band"
      ]
    }, {
Luca's avatar
Luca committed
251
      "description": "Occupation of the $k$-points along the band. The size of the dimensions of this fourth-order tensor are the same as for the tensor in band_energies",
252
253
254
255
256
      "dtypeStr": "f",
      "name": "band_occupation",
      "shape": [
        "number_of_k_point_segments",
        "max_spin_channel",
Luca's avatar
Luca committed
257
        "n_k_points_per_segment",
258
259
260
261
262
263
        "n_eigen_values"
      ],
      "superNames": [
        "section_k_band"
      ]
    }, {
Luca's avatar
Luca committed
264
      "description": "Start and end labels of the points in the segments (one-dimensional pathways) sampled in the $k$-space, using the conventional symbols, e.g., Gamma, K, L, etc. The coordinates (fractional, in the reciprocal space) of the start and end points for each segment are given in band_segm_start_end",
265
266
267
268
269
270
271
272
273
274
      "dtypeStr": "C",
      "name": "band_segm_labels",
      "shape": [
        "number_of_k_point_segments",
        2
      ],
      "superNames": [
        "section_k_band"
      ]
    }, {
Luca's avatar
Luca committed
275
      "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. The conventional symbols (e.g., e.g., Gamma, K, L, etc.) of the same points are given in band_segm_labels",
276
277
278
279
280
281
282
283
284
285
286
      "dtypeStr": "f",
      "name": "band_segm_start_end",
      "shape": [
        "number_of_k_point_segments",
        2,
        3
      ],
      "superNames": [
        "section_k_band"
      ]
    }, {
Luca's avatar
Luca committed
287
      "description": "Azimuthal quantum number ($l$) values (of the angular part given by the spherical harmonic $Y_{lm}$) of the atom-centered basis function defined in the current section_basis_set_atom_centered.",
288
289
290
291
292
293
294
295
296
      "dtypeStr": "i",
      "name": "basis_set_atom_centered_ls",
      "shape": [
        "number_of_kinds_in_basis_set_atom_centered"
      ],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
297
      "description": "Values of the radial function of the different basis function kinds. The values are numerically tabulated on a default 0.01-nm equispaced grid from 0 to 4 nm. The 5 tabulated values are $r$, $f(r)$, $f'(r)$, $f(r)*r$, $\\frac{d}{dr}(f(r)*r)$.",
298
299
300
301
302
303
304
305
306
307
308
      "dtypeStr": "f",
      "name": "basis_set_atom_centered_radial_functions",
      "shape": [
        "number_of_kinds_in_basis_set_atom_centered",
        401,
        5
      ],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
309
      "description": "Code-specific, but explicative, base name of the basis set, 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).",
310
311
312
313
314
315
316
      "dtypeStr": "C",
      "name": "basis_set_atom_centered_short_name",
      "shape": [],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
317
      "description": "Code-specific, explicative and unique name of the basis set. This string starts with basis_set_atom_centered_short_name. If the basis set defined in this section_basis_set_atom_centered is not identical to the default definition (stored in a database) of the basis set with the same name stored in a database, then the string is extended by 10 identificative characters as 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). The reason for this procedure is that often atom-centered basis sets are obtained by fine tuning basis sets provided by the code developers or other sources. Each basis sets, which has normally a standard name, often reported in publications, has also several parameters that can be tuned. This metadata tries to keep track of the original basis set and its modifications. This string here defined should not contain the *atom kind* for which this basis set is intended for, in order to simplify the use of a single name for multiple *atom kinds* (see atom_label for the actual meaning of *atom kind*).",
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
      "dtypeStr": "C",
      "name": "basis_set_atom_centered_unique_name",
      "shape": [],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
      "description": "Atomic number (number of protons) of the atom for which this basis set is thought (0 means unspecified, or a pseudo atom).",
      "dtypeStr": "i",
      "name": "basis_set_atom_number",
      "shape": [],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
Luca's avatar
Luca committed
333
      "description": "A string defining the type of the cell-associated basis set (i.e., non atom centered, like planewaves). Admitted values are listed 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).",
334
335
336
337
338
339
340
341
      "dtypeStr": "C",
      "name": "basis_set_cell_associated_kind",
      "repeat": false,
      "shape": [],
      "superNames": [
        "section_basis_set_cell_associated"
      ]
    }, {
Luca's avatar
Luca committed
342
      "description": "A descriptive name identifying the cell-associated basis set (i.e., non atom centered, like planewaves). Admitted values are listed 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).",
343
344
345
346
347
348
349
350
      "dtypeStr": "C",
      "name": "basis_set_cell_associated_name",
      "repeat": false,
      "shape": [],
      "superNames": [
        "section_basis_set_cell_associated"
      ]
    }, {
Luca's avatar
Luca committed
351
      "description": "Description of the building blocks of a basis set.",
352
353
354
355
356
357
      "kindStr": "type_abstract_document_content",
      "name": "basis_set_description",
      "superNames": [
        "section_run"
      ]
    }, {
Luca's avatar
Luca committed
358
      "description": "String describing the kind of the basis set, i.e., its purpose, e.g., representation of a wavefunction. Admitted 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).",
359
360
361
362
363
364
365
      "dtypeStr": "C",
      "name": "basis_set_kind",
      "shape": [],
      "superNames": [
        "section_basis_set"
      ]
    }, {
Luca's avatar
Luca committed
366
      "description": "String identifying the basis set in an unique way. The rules for building this string are specified in the [basis\\_set\\_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-name).",
367
368
369
370
371
372
373
      "dtypeStr": "C",
      "name": "basis_set_name",
      "shape": [],
      "superNames": [
        "section_basis_set"
      ]
    }, {
Luca's avatar
Luca committed
374
      "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 this 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.",
375
      "dtypeStr": "f",
376
      "name": "basis_set_planewave_cutoff",
377
378
379
380
381
382
      "shape": [],
      "superNames": [
        "section_basis_set_cell_associated"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
383
      "description": "String identifying in an unique way the basis set used for the final wavefunctions calculated with XC_method. It must match one of the strings given in any of basis_set_name.",
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
      "dtypeStr": "C",
      "name": "basis_set",
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "derived": true,
      "description": "String that represents the method used to calculate the energy_current. If the method is perturbative, this string does not describe the starting point method 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.",
      "dtypeStr": "C",
      "name": "calculation_method_current",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Kind of method in calculation_method_current: absolute or perturbative.",
      "dtypeStr": "C",
      "name": "calculation_method_kind",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "derived": true,
411
      "description": "String that uniquely represents the method used to calculate energy_total, If the present calculation_method_current is a perturnative method Y that uses a method X as starting point, this string is automatically created as X@Y, where X is taken from calculation_method_current and Y from method_to_method_ref. In order to activate this, method_to_method_kind must have the value starting\\_point.",
412
413
414
415
416
417
418
419
      "dtypeStr": "C",
      "name": "calculation_method",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
420
      "description": "URL used to reference an externally stored calculation. The kind of relationship between the present and the referenced section_single_configuration_calculation is specified by calculation_to_calculation_kind.",
421
422
423
424
425
426
427
428
      "dtypeStr": "C",
      "name": "calculation_to_calculation_external_url",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_calculation_to_calculation_refs"
      ]
    }, {
429
      "description": "String defining the kind of relationship that the referenced section_single_configuration_calculation has with the present section_single_configuration_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). Often calculations are connected, for instance, one calculation is a perturbation performed using an scf calculation as starting point, or a simulated system is partitiond in regions with different but connected hamiltonians (like QM/MM or a region treated via Kohn-Sham DFT embedded into a region treated via orbital-free DFT, etc.). Hence, the need of keeping track of these connected calculations. The referenced calculation is identified via calculation_to_calculation_ref (typically used for a calculation in the same section_run) or calculation_to_calculation_external_url.",
430
431
432
433
434
435
436
437
      "dtypeStr": "C",
      "name": "calculation_to_calculation_kind",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_calculation_to_calculation_refs"
      ]
    }, {
438
      "description": "Reference to another calculation. If both this and calculation_to_calculation_external_url are given, then calculation_to_calculation_ref is a local copy of the URL given in calculation_to_calculation_external_url. The kind of relationship between the present and the referenced section_single_configuration_calculation is specified by calculation_to_calculation_kind.",
439
440
441
442
443
444
445
446
447
448
449
      "dtypeStr": "r",
      "name": "calculation_to_calculation_ref",
      "referencedSections": [
        "section_single_configuration_calculation"
      ],
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_calculation_to_calculation_refs"
      ]
    }, {
Luca's avatar
Luca committed
450
      "description": "Properties defining the current configuration.",
451
452
453
454
455
456
457
      "kindStr": "type_abstract_document_content",
      "name": "configuration_core",
      "repeats": false,
      "superNames": [
        "section_system_description"
      ]
    }, {
Luca's avatar
Luca committed
458
      "description": "Which of the lattice vectors use periodic boundary conditions.Note for the parser developers: This value is not expected to be given for each section_single_configuration_calculation. It is assumed to be valid from the section_single_configuration_calculation where it is defined for all subsequent section_single_configuration_calculation in section_run, until redefined.",
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
      "dtypeStr": "b",
      "name": "configuration_periodic_dimensions",
      "repeats": true,
      "shape": [
        3
      ],
      "superNames": [
        "configuration_core"
      ]
    }, {
      "description": "A quantity that is preserved during the time propagation (for example, kinetic+potential energy during NVE).",
      "kindStr": "type_abstract_document_content",
      "name": "conserved_quantity",
      "repeats": false,
      "shape": [],
      "superNames": []
    }, {
Luca's avatar
Luca committed
476
      "description": "Array containing the set of discrete energy values for the density of (electronic-energy) states (DOS). This is the total DOS, see atom_projected_dos_energies and species_projected_dos_energies for partial DOS's.",
477
478
479
480
481
482
483
484
485
486
      "dtypeStr": "f",
      "name": "dos_energies",
      "shape": [
        "n_dos_values"
      ],
      "superNames": [
        "section_dos"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
487
      "description": "Values (number of states for a given energy, the set of discrete energy values is given in dos_energies) of Density of (electronic-energy) states (DOS).",
488
489
490
491
492
493
494
495
496
497
      "dtypeStr": "f",
      "name": "dos_values",
      "shape": [
        "max_spin_channel",
        "n_dos_values"
      ],
      "superNames": [
        "section_dos"
      ]
    }, {
498
      "description": "Values of the (electronic-energy) eigenvalues. The coordinates of the corresponding eigenstates in the reciprocal space are defined in eigenvalues_kpoints and their occupation are given in eigenvalues_occupation.",
499
500
501
502
503
504
505
506
      "dtypeStr": "f",
      "name": "eigenvalues_eigenvalues",
      "shape": [
        "number_of_eigenvalues_kpoints",
        "number_of_eigenvalues"
      ],
      "superNames": [
        "section_eigenvalues"
507
508
      ],
      "units": "J"
509
510
511
512
513
514
515
516
517
    }, {
      "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).",
      "dtypeStr": "C",
      "name": "eigenvalues_kind",
      "shape": [],
      "superNames": [
        "section_eigenvalues"
      ]
    }, {
518
      "description": "Coordinates of the $k$ points (in the basis of the reciprocal lattice vectors) at which the eigenvalues tabulated in eigenvalues_eigenvalues are evaluated.",
519
520
521
522
523
524
525
526
527
528
      "dtypeStr": "f",
      "name": "eigenvalues_kpoints",
      "shape": [
        "number_of_eigenvalues_kpoints",
        3
      ],
      "superNames": [
        "section_eigenvalues"
      ]
    }, {
529
      "description": "Occupation of the eigenstates whose coordinate in the reciprocal space are defined in eigenvalues_kpoints and whose (energy) eigenvalues are given in eigenvalues_eigenvalues.",
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
      "dtypeStr": "f",
      "name": "eigenvalues_occupation",
      "shape": [
        "number_of_eigenvalues_kpoints",
        "number_of_eigenvalues"
      ],
      "superNames": [
        "section_eigenvalues"
      ]
    }, {
      "description": "Electronic kinetic energy as defined in XC_method during the scf iterations.",
      "dtypeStr": "f",
      "name": "electronic_kinetic_energy_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Electronic kinetic energy as defined in XC_method.",
      "dtypeStr": "f",
      "name": "electronic_kinetic_energy",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
562
      "description": "Correlation (C) energy, using XC_functional.",
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
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
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
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
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
      "dtypeStr": "f",
      "name": "energy_C",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_C"
      ],
      "units": "J"
    }, {
      "description": "At each scf iteration, change of total energy with respect to the previous scf iteration.",
      "dtypeStr": "f",
      "name": "energy_change_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "error_estimate_partial",
        "section_scf_iteration",
        "energy_value"
      ],
      "units": "J"
    }, {
      "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).",
      "dtypeStr": "C",
      "name": "energy_comparable_kind",
      "shape": [],
      "superNames": [
        "section_energy_comparable"
      ]
    }, {
      "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).",
      "dtypeStr": "f",
      "name": "energy_comparable_value",
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_energy_comparable"
      ],
      "units": "J"
    }, {
      "description": "A value of an energy component per atom.",
      "kindStr": "type_abstract_document_content",
      "name": "energy_component_per_atom",
      "shape": [],
      "superNames": [
        "energy_value"
      ]
    }, {
      "description": "A value of an energy component, expected to be an extensive property. ",
      "kindStr": "type_abstract_document_content",
      "name": "energy_component",
      "shape": [],
      "superNames": [
        "energy_value"
      ]
    }, {
      "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.",
      "dtypeStr": "f",
      "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",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Correction to the density-density electrostatic energy in the sum of eigenvalues (that uses the mixed density on one side), and the fully consistend density-density electrostatic energy during the scf iterations. Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_correction_hartree_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Correction to the density-density electrostatic energy in the sum of eigenvalues (that uses the mixed density on one side), and the fully consistend density-density electrostatic energy. Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_correction_hartree",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "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).",
      "dtypeStr": "f",
      "name": "energy_current",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "derived": true,
      "description": "Total electrostatic energy (nuclei + electrons) during the scf itrations.",
      "dtypeStr": "f",
      "name": "energy_electrostatic_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Total electrostatic energy (nuclei + electrons), defined consistently with calculation_method.",
      "dtypeStr": "f",
      "name": "energy_electrostatic",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Free energy (whose minimum gives a density with smeared occupation) calculated with XC_method per atom during the scf iterations.",
      "dtypeStr": "f",
      "name": "energy_free_per_atom_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component_per_atom",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "derived": true,
      "description": "Free energy (whose minimum gives a density with smeared occupation) calculated with XC_method per atom.",
      "dtypeStr": "f",
      "name": "energy_free_per_atom",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component_per_atom",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Free energy (electronic + ions) (whose minimum gives the smeared occupation density) calculated with the method described in XC_method during the scf iterations.",
      "dtypeStr": "f",
      "name": "energy_free_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Free energy (nuclei + electrons) (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with the method described in XC_method.",
      "dtypeStr": "f",
      "name": "energy_free",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Error in the hartree (electrostatic) potential energy during the scf iterations. Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_hartree_error_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "error_estimate_partial",
        "section_scf_iteration",
        "energy_value"
      ],
      "units": "J"
    }, {
      "description": "Error in the hartree (electrostatic) potential. Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_hartree_error",
      "repeats": false,
      "shape": [],
      "superNames": [
        "error_estimate_partial",
        "section_single_configuration_calculation",
        "energy_value"
      ],
      "units": "J"
    }, {
      "description": "Scaled (depending on the mix paramenter of the functional) exact exchange energy. Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_hartree_fock_X_scaled",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Converged exact exchange energy (not scaled). Defined consistently with XC_method.",
      "dtypeStr": "f",
      "name": "energy_hartree_fock_X",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_X"
      ],
      "units": "J"
    }, {
      "description": "Energy of the method calculation_method_current. Depending on calculation_method_kind it might be a total energy or only a correction.",
      "dtypeStr": "f",
      "name": "energy_method_current",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "derived": true,
      "description": "Energy per atom defined as the sum of the eigenvalues of the hamiltonian matrix defined by XC_method, during the scf iterations.",
      "dtypeStr": "f",
      "name": "energy_sum_eigenvalues_per_atom_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component_per_atom",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "derived": true,
      "description": "Energy per atom defined as the sum of the eigenvalues of the hamiltonian matrix defined by XC_method.",
      "dtypeStr": "f",
      "name": "energy_sum_eigenvalues_per_atom",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component_per_atom",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Sum of the eigenvalues of the hamiltonian matrix defined by XC_method, during the scf iterations.",
      "dtypeStr": "f",
      "name": "energy_sum_eigenvalues_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Sum of the eigenvalues of the hamiltonian matrix defined by XC_method.",
      "dtypeStr": "f",
      "name": "energy_sum_eigenvalues",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Total energy using XC_method per atom, extapolated to $T=0$, based on a free electron gas argument.",
      "dtypeStr": "f",
      "name": "energy_T0_per_atom",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential_per_atom",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "A value of a total potential energy per atom. Different total energies methods might have different energy zeros, and so they might not be directly comparable.",
      "kindStr": "type_abstract_document_content",
      "name": "energy_total_potential_per_atom",
      "shape": [],
      "superNames": [
        "energy_component"
      ]
    }, {
      "description": "A value of a total potential energy. Different total energies methods might have different energy zeros, and so they might not be directly comparable.",
      "kindStr": "type_abstract_document_content",
      "name": "energy_total_potential",
      "shape": [],
      "superNames": [
        "energy_component"
      ]
    }, {
      "description": "Total electronic energy calculated with XC_method during the scf iterations.",
      "dtypeStr": "f",
      "name": "energy_total_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Total energy using XC_method per atom extapolated to $T=0$, based on a free electron gas argument, during the scf iterations.",
      "dtypeStr": "f",
      "name": "energy_total_T0_per_atom_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential_per_atom",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "derived": true,
      "description": "Total energy using XC_method per atom extapolated to $T=0$, based on a free electron gas argument.",
      "dtypeStr": "f",
      "name": "energy_total_T0_per_atom",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential_per_atom",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Total energy (or equivalently free energy) calculated with XC_method extrapolated to $T=0$, based on a free electron gas argument, during the scf iterations.",
      "dtypeStr": "f",
      "name": "energy_total_T0_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Total energy (or equivalently free energy), nuclei + electrons, calculated with the method described in XC_method and extrapolated to $T=0$, based on a free electron gas argument.",
      "dtypeStr": "f",
      "name": "energy_total_T0",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Total energy (nuclei + electrons) calculated with the method described in calculation_method.",
      "dtypeStr": "f",
      "name": "energy_total",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Some correlation (C) energy.",
      "dtypeStr": "f",
      "kindStr": "type_abstract_document_content",
      "name": "energy_type_C",
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Some kind of converged van der Waals energy.",
      "dtypeStr": "f",
      "kindStr": "type_abstract_document_content",
      "name": "energy_type_van_der_Waals",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Some exchange-correlation (XC) energy.",
      "dtypeStr": "f",
      "kindStr": "type_abstract_document_content",
      "name": "energy_type_XC",
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Some exchange (X) energy.",
      "dtypeStr": "f",
      "kindStr": "type_abstract_document_content",
      "name": "energy_type_X",
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Some energy value.",
      "kindStr": "type_abstract_document_content",
      "name": "energy_value",
      "shape": [],
      "superNames": []
    }, {
      "description": "Method used to compute van der Waals energy stored in energy_van_der_Waals_value. This is used when more than one van der Waals methods are applied in the same single configuration calculation. The main van der Waals method (the one concurring to energy_current and used, e.g., for evaluating the forces for a relaxation or dynamics, is given in energy_van_der_Waals and defined in settings_van_der_Waals.",
      "dtypeStr": "C",
      "name": "energy_van_der_Waals_kind",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_energy_van_der_Waals"
      ]
    }, {
      "description": "Value of van der Waals energy, calculated with the method defined in energy_van_der_Waals_kind. This is used when more than one van der Waals methods are applied in the same single configuration calculation. The main van der Waals method (the one concurring to energy_current and used, e.g., for evaluating the forces for a relaxation or dynamics is given in energy_van_der_Waals and defined in settings_van_der_Waals.",
      "dtypeStr": "f",
      "name": "energy_van_der_Waals_value",
      "repeats": false,
      "shape": [],
For faster browsing, not all history is shown. View entire blame