public.nomadmetainfo.json 128 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": []
    }, {
Luca's avatar
Luca committed
10
      "description": "Forces acting on the atoms, calculated 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 are evaluated in Cartesian coordinates. The (electronic) energy_free contains the information on the change in (fractional) occupation of the electronic eigenstates, which are accounted for in the derivatives, yielding a truly conserved energy quantity. These forces may contain unitary transformations (translations of the center of mass and, when the system is non-periodic, rigid rotations) that are normally filtered separately (in atom_forces_free); forces due to constraints such as fixed atoms, distances, angles, dihedrals, and so on, are also considered separately (in 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"
    }, {
Luca's avatar
Luca committed
23
      "description": "Forces acting on the atoms, calculated 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 are evaluated in Cartesian coordinates. The (electronic) energy_free contains the information on the change in (fractional) occupation of the electronic eigenstates, which are accounted for in the derivatives, 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, when the system is non-periodic, rigid rotations); see atom_forces_free_raw for the unfiltered counterpart. Furthermore, forces due to constraints such as 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"
    }, {
Luca's avatar
Luca committed
36
      "description": "Forces acting on the atoms, calculated 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 are evaluated in Cartesian coordinates. These forces may contain unitary transformations (translations of the center of mass and, when the system is non-periodic, rigid rotations) that are normally filtered separately (in atom_forces); forces due to constraints such as fixed atoms, distances, angles, dihedrals, and so on, are also considered separately (in 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"
    }, {
Luca's avatar
Luca committed
49
      "description": "Forces acting on the atoms, calculated 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 are evaluated in Cartesian coordinates. These forces may contain unitary transformations (translations of the center of mass and, when the system is non-periodic, rigid rotations) that are normally filtered separately (in atom_forces_T0); forces due to constraints such as fixed atoms, distances, angles, dihedrals, and so on, are also considered separately (in 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"
    }, {
Luca's avatar
Luca committed
62
      "description": "Forces acting on the atoms, calculated 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 are evaluated in Cartesian coordinates. In addition, these forces are obtained by filtering out the unitary transformations (translations of the center of mass and, when the system is non-periodic, rigid rotations); see atom_forces_free_T0_raw for the unfiltered counterpart. Furthermore, forces due to constraints such as 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"
      ]
    }, {
Luca's avatar
Luca committed
84
      "description": "Forces acting on the atoms, calculated 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 are evaluated in Cartesian coordinates. In addition, these forces are obtained by filtering out the unitary transformations (translations of the center of mass and, when the system is non-periodic, rigid rotations); see atom_forces_raw for the unfiltered counterpart. Furthermore, forces due to constraints such as 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"
    }, {
Luca's avatar
Luca committed
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_labels 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
      "dtypeStr": "C",
Luca's avatar
Luca committed
99
      "name": "atom_labels",
100
101
102
103
104
105
106
      "shape": [
        "number_of_atoms"
      ],
      "superNames": [
        "configuration_core"
      ]
    }, {
Luca's avatar
Luca committed
107
      "description": "Positions of all the atoms, in Cartesian coordinates. This metadata defines a configuration and is therefore required.",
108
      "dtypeStr": "f",
Luca's avatar
Luca committed
109
      "name": "atom_positions",
110
111
112
113
114
115
116
117
118
      "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
      "dtypeStr": "f",
      "name": "atom_projected_dos_energies",
      "shape": [
Luca's avatar
Luca committed
123
        "number_of_atom_projected_dos_values"
124
125
126
127
128
129
      ],
      "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 allowed 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_labels, see atom_labels for what it is meant by *atom label*.",
150
151
152
153
      "dtypeStr": "f",
      "name": "atom_projected_dos_values_lm",
      "shape": [
        "number_of_lm_atom_projected_dos",
Luca's avatar
Luca committed
154
        "number_of_spin_channels",
155
        "number_of_atoms",
Luca's avatar
Luca committed
156
        "number_of_atom_projected_dos_values"
157
158
159
160
161
      ],
      "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_labels, see atom_labels for what it is meant by *atom label*.",
163
164
165
      "dtypeStr": "f",
      "name": "atom_projected_dos_values_total",
      "shape": [
Luca's avatar
Luca committed
166
        "number_of_spin_channels",
167
        "number_of_atoms",
Luca's avatar
Luca committed
168
        "number_of_atom_projected_dos_values"
169
170
171
172
173
      ],
      "superNames": [
        "section_atom_projected_dos"
      ]
    }, {
Luca's avatar
Luca committed
174
      "description": "Velocities of the nuclei, defined as the change in Cartesian coordinates of the nuclei with respect to time.",
175
176
177
178
179
180
181
182
      "dtypeStr": "f",
      "name": "atom_velocities",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
Luca's avatar
Luca committed
183
        "section_system"
184
185
186
      ],
      "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 partitioning scheme, specified by the value of this metadata. Allowed 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. Allowed 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
      "dtypeStr": "f",
Luca's avatar
Luca committed
216
      "name": "atomic_multipole_values",
217
218
219
220
221
222
223
224
      "shape": [
        "number_of_lm_atomic_multipoles",
        "number_of_atoms"
      ],
      "superNames": [
        "section_atomic_multipoles"
      ]
    }, {
225
      "description": "$k$-dependent energies of the electronic band segment (electronic band structure). This is a third-order tensor, with one dimension used for the spin channels, one for the $k$ points for each segment, and one for the eigenvalue sequence.",
226
227
228
      "dtypeStr": "f",
      "name": "band_energies",
      "shape": [
Luca's avatar
Luca committed
229
        "number_of_spin_channels",
Luca's avatar
Luca committed
230
231
        "number_of_k_points_per_segment",
        "number_of_eigen_values"
232
233
      ],
      "superNames": [
234
        "section_k_band_segment"
235
236
237
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
238
      "description": "Fractional coordinates of the $k$ points (in the basis of the reciprocal-lattice vectors) for which the electronic energy are given.",
239
240
241
      "dtypeStr": "f",
      "name": "band_k_points",
      "shape": [
Luca's avatar
Luca committed
242
        "number_of_k_points_per_segment",
243
244
245
        3
      ],
      "superNames": [
246
        "section_k_band_segment"
247
248
      ]
    }, {
249
      "description": "Occupation of the $k$-points along the electronic band. The size of the dimensions of this third-order tensor are the same as for the tensor in band_energies",
250
      "dtypeStr": "f",
Luca's avatar
Luca committed
251
      "name": "band_occupations",
252
      "shape": [
Luca's avatar
Luca committed
253
        "number_of_spin_channels",
Luca's avatar
Luca committed
254
255
        "number_of_k_points_per_segment",
        "number_of_eigen_values"
256
257
      ],
      "superNames": [
258
        "section_k_band_segment"
259
260
      ]
    }, {
261
      "description": "Start and end labels of the points in the segment (one-dimensional pathways) sampled in the $k$-space, using the conventional symbols, e.g., Gamma, K, L. The coordinates (fractional, in the reciprocal space) of the start and end points for each segment are given in band_segm_start_end",
262
263
264
265
266
267
      "dtypeStr": "C",
      "name": "band_segm_labels",
      "shape": [
        2
      ],
      "superNames": [
268
        "section_k_band_segment"
269
270
      ]
    }, {
271
      "description": "Fractional coordinates of the start and end point (in the basis of the reciprocal lattice vectors) of the segment sampled in the $k$ space. The conventional symbols (e.g., Gamma, K, L) of the same points are given in band_segm_labels",
272
273
274
275
276
277
278
      "dtypeStr": "f",
      "name": "band_segm_start_end",
      "shape": [
        2,
        3
      ],
      "superNames": [
279
        "section_k_band_segment"
280
281
      ]
    }, {
Luca's avatar
Luca committed
282
      "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.",
283
284
285
286
287
288
289
290
291
      "dtypeStr": "i",
      "name": "basis_set_atom_centered_ls",
      "shape": [
        "number_of_kinds_in_basis_set_atom_centered"
      ],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
292
      "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 $r$, $f(r)$, $f'(r)$, $f(r)*r$, $\\frac{d}{dr}(f(r)*r)$.",
293
294
295
296
297
298
299
300
301
302
303
      "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"
      ]
    }, {
304
      "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).",
305
306
307
308
309
310
311
      "dtypeStr": "C",
      "name": "basis_set_atom_centered_short_name",
      "shape": [],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
Luca's avatar
Luca committed
312
      "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_labels for the actual meaning of *atom kind*).",
313
314
315
316
317
318
319
      "dtypeStr": "C",
      "name": "basis_set_atom_centered_unique_name",
      "shape": [],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
Luca's avatar
Luca committed
320
      "description": "Atomic number (i.e., number of protons) of the atom for which this basis set is constructed (0 means unspecified, or a pseudo atom).",
321
322
323
324
325
326
327
      "dtypeStr": "i",
      "name": "basis_set_atom_number",
      "shape": [],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
    }, {
Luca's avatar
Luca committed
328
      "description": "A string defining the type of the cell-dependent basis set (i.e., non atom centered, e.g., planewaves). Allowed values are listed in the [basis\\_set\\_cell\\_dependent\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-cell-dependent-kind).",
329
      "dtypeStr": "C",
Luca's avatar
Luca committed
330
      "name": "basis_set_cell_dependent_kind",
331
332
333
      "repeat": false,
      "shape": [],
      "superNames": [
Luca's avatar
Luca committed
334
        "section_basis_set_cell_dependent"
335
336
      ]
    }, {
Luca's avatar
Luca committed
337
      "description": "A label identifying the cell-dependent basis set (i.e., non atom centered, like planewaves). Allowed values are listed in the [basis\\_set\\_cell\\_dependent\\_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-cell-dependent-name).",
338
      "dtypeStr": "C",
Luca's avatar
Luca committed
339
      "name": "basis_set_cell_dependent_name",
340
341
342
      "repeat": false,
      "shape": [],
      "superNames": [
Luca's avatar
Luca committed
343
        "section_basis_set_cell_dependent"
344
345
      ]
    }, {
Luca's avatar
Luca committed
346
      "description": "One of the parts building the basis set of the system (e.g., some atom-centered basis set and/or planewaves).",
347
348
349
350
351
352
      "kindStr": "type_abstract_document_content",
      "name": "basis_set_description",
      "superNames": [
        "section_run"
      ]
    }, {
Luca's avatar
Luca committed
353
      "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).",
354
355
356
357
358
359
360
      "dtypeStr": "C",
      "name": "basis_set_kind",
      "shape": [],
      "superNames": [
        "section_basis_set"
      ]
    }, {
Luca's avatar
Luca committed
361
      "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).",
362
363
364
365
366
367
368
      "dtypeStr": "C",
      "name": "basis_set_name",
      "shape": [],
      "superNames": [
        "section_basis_set"
      ]
    }, {
Luca's avatar
Luca committed
369
      "description": "Spherical cutoff  in reciprocal space for a planewave basis set. It is the energy of the highest planewave ($\\frac{\\hbar^2|k+G|^2}{2m_e}$) included in the basis set. 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.",
370
      "dtypeStr": "f",
371
      "name": "basis_set_planewave_cutoff",
372
373
      "shape": [],
      "superNames": [
Luca's avatar
Luca committed
374
        "section_basis_set_cell_dependent"
375
376
377
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
378
      "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.",
379
380
381
382
383
384
385
386
      "dtypeStr": "C",
      "name": "basis_set",
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "derived": true,
Luca's avatar
Luca committed
387
      "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, the latter being referenced to by section_method_to_method_refs. For self-consistent field (SCF) ab initio calculation, for example, this is composed by concatenating XC_method_current and basis_set, see [calculation\\_method\\_current wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/calculation-method-current) for the details.",
388
389
390
391
392
393
394
395
      "dtypeStr": "C",
      "name": "calculation_method_current",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
Luca's avatar
Luca committed
396
      "description": "Kind of method in calculation_method_current. Accepted values are: absolute, perturbative.",
397
398
399
400
401
402
403
404
405
      "dtypeStr": "C",
      "name": "calculation_method_kind",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "derived": true,
Luca's avatar
Luca committed
406
      "description": "String that uniquely represents the method used to calculate energy_total, If the present calculation_method_current is a perturbative method Y that uses 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 (see the [method\\_to\\_method\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/method-to-method-kind)).",
407
408
409
410
411
412
413
414
      "dtypeStr": "C",
      "name": "calculation_method",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
415
      "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.",
416
417
418
419
420
421
422
423
      "dtypeStr": "C",
      "name": "calculation_to_calculation_external_url",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_calculation_to_calculation_refs"
      ]
    }, {
Luca's avatar
Luca committed
424
      "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 a self-consistent field (SCF) calculation as starting point, or a simulated system is partitioned in regions with different but connected hamiltonians (e.g., QM/MM, or a region treated via Kohn-Sham DFT embedded into a region treated via orbital-free DFT). 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.",
425
426
427
428
429
430
431
432
      "dtypeStr": "C",
      "name": "calculation_to_calculation_kind",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_calculation_to_calculation_refs"
      ]
    }, {
433
      "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.",
434
435
436
437
438
439
440
441
442
443
444
      "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
445
      "description": "Properties defining the current configuration.",
446
447
448
449
      "kindStr": "type_abstract_document_content",
      "name": "configuration_core",
      "repeats": false,
      "superNames": [
Luca's avatar
Luca committed
450
        "section_system"
451
452
      ]
    }, {
Luca's avatar
Luca committed
453
      "description": "Array labelling 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.",
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
      "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
471
      "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.",
472
473
474
      "dtypeStr": "f",
      "name": "dos_energies",
      "shape": [
Luca's avatar
Luca committed
475
        "number_of_dos_values"
476
477
478
479
480
481
      ],
      "superNames": [
        "section_dos"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
482
      "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).",
483
484
485
      "dtypeStr": "f",
      "name": "dos_values",
      "shape": [
Luca's avatar
Luca committed
486
        "number_of_spin_channels",
Luca's avatar
Luca committed
487
        "number_of_dos_values"
488
489
490
491
492
493
494
495
496
497
498
499
500
      ],
      "superNames": [
        "section_dos"
      ]
    }, {
      "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"
      ]
    }, {
Luca's avatar
Luca committed
501
      "description": "Coordinates of the $k$ points (in the basis of the reciprocal lattice vectors) at which the eigenvalues tabulated in eigenvalues_values are evaluated.",
502
503
504
505
506
507
508
509
510
511
      "dtypeStr": "f",
      "name": "eigenvalues_kpoints",
      "shape": [
        "number_of_eigenvalues_kpoints",
        3
      ],
      "superNames": [
        "section_eigenvalues"
      ]
    }, {
Luca's avatar
Luca committed
512
      "description": "Occupation of the eigenstates whose coordinate in the reciprocal space are defined in eigenvalues_kpoints and whose (energy) eigenvalues are given in eigenvalues_values.",
513
514
515
      "dtypeStr": "f",
      "name": "eigenvalues_occupation",
      "shape": [
Luca's avatar
Luca committed
516
        "number_of_spin_channels",
517
518
519
520
521
522
523
        "number_of_eigenvalues_kpoints",
        "number_of_eigenvalues"
      ],
      "superNames": [
        "section_eigenvalues"
      ]
    }, {
Luca's avatar
Luca committed
524
525
526
527
528
529
530
531
532
533
534
535
      "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.",
      "dtypeStr": "f",
      "name": "eigenvalues_values",
      "shape": [
        "number_of_spin_channels",
        "number_of_eigenvalues_kpoints",
        "number_of_eigenvalues"
      ],
      "superNames": [
        "section_eigenvalues"
      ],
      "units": "J"
536
    }, {
Luca's avatar
Luca committed
537
      "description": "Electronic kinetic energy as defined in XC_method during the self-consistent field (SCF) iterations.",
538
539
540
541
542
543
544
545
546
547
      "dtypeStr": "f",
      "name": "electronic_kinetic_energy_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
548
      "description": "Self-consistent electronic kinetic energy as defined in XC_method.",
549
550
551
552
553
554
555
556
557
558
      "dtypeStr": "f",
      "name": "electronic_kinetic_energy",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
559
560
561
      "description": "Non-unique string identifying the used electronic structure method. It is not unique in the sense that two calculations with the same electronic_structure_method string may have not been performed with exactly the same method. The allowed strings are given in the [electronic structure method wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/electronic-structure-method).",
      "dtypeStr": "C",
      "name": "electronic_structure_method",
562
563
564
      "repeats": false,
      "shape": [],
      "superNames": [
565
566
        "settings_XC"
      ]
567
    }, {
Luca's avatar
Luca committed
568
      "description": "Correlation (C) energy, using XC_functional.",
569
570
571
572
573
574
575
576
577
      "dtypeStr": "f",
      "name": "energy_C",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_C"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
578
      "description": "At each self-consistent field (SCF) iteration, change of total energy with respect to the previous SCF iteration.",
579
580
581
582
583
      "dtypeStr": "f",
      "name": "energy_change_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
Luca's avatar
Luca committed
584
        "error_estimate_contribution",
585
586
587
588
589
        "section_scf_iteration",
        "energy_value"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
590
      "description": "Type of the code-independent total energy (obtained by subtracting a reference energy calculated with the same code), created to be comparable among different codes and numerical settings. Details can be found on the [energy\\_code\\_independent wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/energy-code-independent).",
591
      "dtypeStr": "C",
Luca's avatar
Luca committed
592
      "name": "energy_code_independent_kind",
593
594
      "shape": [],
      "superNames": [
Luca's avatar
Luca committed
595
        "section_energy_code_independent"
596
597
      ]
    }, {
Luca's avatar
Luca committed
598
      "description": "Value of the code-independent total energy (obtained by subtracting a reference energy calculated with the same code), created to be comparable among different codes and numerical settings. Details can be found on the [energy\\_code\\_independent wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/energy-code-independent).",
599
      "dtypeStr": "f",
Luca's avatar
Luca committed
600
      "name": "energy_code_independent_value",
601
602
603
      "shape": [],
      "superNames": [
        "energy_total_potential",
Luca's avatar
Luca committed
604
        "section_energy_code_independent"
605
606
607
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
608
      "description": "A value of an energy term per atom, concurring in defining the total energy per atom.",
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
      "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"
      ]
    }, {
Luca's avatar
Luca committed
624
      "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. The array lists the values of the entropy correction for each self-consistent field (SCF) iteration. Defined consistently with XC_method.",
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
      "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"
    }, {
Luca's avatar
Luca committed
646
      "description": "Correction to the density-density electrostatic energy in the sum of eigenvalues (that uses the mixed density on one side), and the fully consistent density-density electrostatic energy during the self-consistent field (SCF) iterations. Defined consistently with XC_method.",
647
648
649
650
651
652
653
654
655
656
      "dtypeStr": "f",
      "name": "energy_correction_hartree_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
657
      "description": "Correction to the density-density electrostatic energy in the sum of eigenvalues (that uses the mixed density on one side), and the fully consistent density-density electrostatic energy. Defined consistently with XC_method.",
658
659
660
661
662
663
664
665
666
667
      "dtypeStr": "f",
      "name": "energy_correction_hartree",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
668
      "description": "Value of the 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 the [method\\_to\\_method\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/method-to-method-kind)). See also [energy\\_current wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/energy-current).",
669
670
671
672
673
674
675
676
677
678
679
      "dtypeStr": "f",
      "name": "energy_current",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "derived": true,
Luca's avatar
Luca committed
680
      "description": "Total electrostatic energy (nuclei + electrons) during the self-consistent field (SCF) itrations.",
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
      "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"
    }, {
Luca's avatar
Luca committed
702
      "description": "Free energy per atom (whose minimum gives a density with smeared occupation) calculated with XC_method during the self-consistent field (SCF) iterations.",
703
704
705
706
707
708
709
710
711
712
713
      "dtypeStr": "f",
      "name": "energy_free_per_atom_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component_per_atom",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "derived": true,
Luca's avatar
Luca committed
714
      "description": "Free energy per atom (whose minimum gives a density with smeared occupation) calculated with XC_method.",
715
716
717
718
719
720
721
722
723
724
      "dtypeStr": "f",
      "name": "energy_free_per_atom",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component_per_atom",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
725
      "description": "Free energy (nuclei + electrons) (whose minimum gives the smeared occupation density) calculated with the method described in XC_method during the self-consistent field (SCF) iterations.",
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
      "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"
    }, {
Luca's avatar
Luca committed
747
      "description": "Error in the Hartree (electrostatic) potential energy during the self-consistent field (SCF) iterations. Defined consistently with XC_method.",
748
749
750
751
752
      "dtypeStr": "f",
      "name": "energy_hartree_error_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
Luca's avatar
Luca committed
753
        "error_estimate_contribution",
754
755
756
757
758
        "section_scf_iteration",
        "energy_value"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
759
      "description": "Error in the Hartree (electrostatic) potential. Defined consistently with XC_method.",
760
761
762
763
764
      "dtypeStr": "f",
      "name": "energy_hartree_error",
      "repeats": false,
      "shape": [],
      "superNames": [
Luca's avatar
Luca committed
765
        "error_estimate_contribution",
766
767
768
769
770
        "section_single_configuration_calculation",
        "energy_value"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
771
      "description": "Scaled exact-exchange energy. It the depends on the mixing parameter of the functional. For instance, for hybrid functionals, the exchange energy is given as a linear combination of exact-energy and exchange energy of an approximate DFT functional; the exact echange energy multiplied by the mixing coefficient of the hybrid functional would be stored in this metadata. Defined consistently with XC_method.",
772
773
774
775
776
777
778
779
780
781
      "dtypeStr": "f",
      "name": "energy_hartree_fock_X_scaled",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
782
      "description": "Converged exact-exchange (Hartree-Fock) energy. Defined consistently with XC_method.",
783
784
785
786
787
788
789
790
791
      "dtypeStr": "f",
      "name": "energy_hartree_fock_X",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_X"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
792
      "description": "Value of the energy of the method calculation_method_current. Depending on calculation_method_kind it might be a total energy or only a correction.",
793
794
795
796
797
798
799
800
801
802
803
      "dtypeStr": "f",
      "name": "energy_method_current",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "derived": true,
Luca's avatar
Luca committed
804
      "description": "Value of the energy per atom defined as the sum of the eigenvalues of the hamiltonian matrix defined by XC_method, during the self-consistent field (SCF) iterations.",
805
806
807
808
809
810
811
812
813
814
815
      "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,
Luca's avatar
Luca committed
816
      "description": "Value of the energy per atom defined as the sum of the eigenvalues of the hamiltonian matrix defined by XC_method.",
817
818
819
820
821
822
823
824
825
826
      "dtypeStr": "f",
      "name": "energy_sum_eigenvalues_per_atom",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component_per_atom",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
827
      "description": "Sum of the eigenvalues of the hamiltonian matrix defined by XC_method, during the self-consistent field (SCF) iterations.",
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
      "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"
    }, {
Luca's avatar
Luca committed
849
      "description": "Value of the total energy per atom, calculated using XC_method, extrapolated to $T=0$, based on a free-electron gas argument.",
850
851
852
853
854
855
856
857
858
859
      "dtypeStr": "f",
      "name": "energy_T0_per_atom",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential_per_atom",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
860
      "description": "A value of a total potential energy per atom. Different total energies methods and different numerical implementations (codes) might have different energy zeros, and therefore might not be directly comparable with each other (see section_energy_code_independent for a code-independent definition of the energy).",
861
862
863
864
865
866
867
      "kindStr": "type_abstract_document_content",
      "name": "energy_total_potential_per_atom",
      "shape": [],
      "superNames": [
        "energy_component"
      ]
    }, {
Luca's avatar
Luca committed
868
      "description": "A value of a total potential energy. Different total energies methods and different numerical implementations (codes) might have different energy zeros, and therefore might not be directly comparable with each other (see section_energy_code_independent for a code-independent definition of the energy).",
869
870
871
872
873
874
875
      "kindStr": "type_abstract_document_content",
      "name": "energy_total_potential",
      "shape": [],
      "superNames": [
        "energy_component"
      ]
    }, {
Luca's avatar
Luca committed
876
      "description": "Total electronic energy calculated with XC_method during the self-consistent field (SCF) iterations.",
877
878
879
880
881
882
883
884
885
886
      "dtypeStr": "f",
      "name": "energy_total_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
887
      "description": "Total energy using XC_method per atom extrapolated to $T=0$, based on a free-electron gas argument, during the self-consistent field (SCF) iterations.",
888
889
890
891
892
893
894
895
896
897
898
      "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,
Luca's avatar
Luca committed
899
      "description": "Value of the total energy, calculated using XC_method per atom extrapolated to $T=0$, based on a free-electron gas argument.",
900
901
902
903
904
905
906
907
908
909
      "dtypeStr": "f",
      "name": "energy_total_T0_per_atom",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential_per_atom",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
910
      "description": "Value of the  total energy (or equivalently free energy), calculated with XC_method extrapolated to $T=0$, based on a free-electron gas argument, during the self-consistent field (SCF) iterations.",
911
912
913
914
915
916
917
918
919
920
      "dtypeStr": "f",
      "name": "energy_total_T0_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
921
      "description": "Value of the 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.",
922
923
924
925
926
927
928
929
930
931
      "dtypeStr": "f",
      "name": "energy_total_T0",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_total_potential",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
932
      "description": "Value of the total energy (nuclei + electrons), calculated with the method described in calculation_method.",
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
      "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"
    }, {
Luca's avatar
Luca committed
954
      "description": "Some kind of (converged) van der Waals energy.",
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
      "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": []
    }, {
Luca's avatar
Luca committed
993
      "description": "Method used to compute van der Waals energy stored in energy_van_der_Waals_value. This metadata is used when more than one van der Waals method is applied in the same *single configuration calculation* (see section_single_configuration_calculation). The main van der Waals method (the one consistent with energy_current and used, e.g., for evaluating the forces for a relaxation or dynamics), is defined in settings_van_der_Waals.",
994
995
996
997
998
999
1000
1001
      "dtypeStr": "C",
      "name": "energy_van_der_Waals_kind",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_energy_van_der_Waals"
      ]
    }, {
Luca's avatar
Luca committed
1002
      "description": "Value of van der Waals energy as calculated with the method defined in energy_van_der_Waals_kind. This metadata is used when more than one van der Waals method is applied in the same *single configuration calculation* (see section_single_configuration_calculation). The value of the van der Waals energy consistent with 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.",
1003
1004
1005
1006
1007
1008
1009
1010
1011
1012
      "dtypeStr": "f",
      "name": "energy_van_der_Waals_value",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_energy_van_der_Waals",
        "energy_type_van_der_Waals"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
1013
      "description": "Converged van der Waals energy calculated using the method described in van_der_Waals_method, and used in energy_current. This is the van der Waals method consistent with, e.g., forces used for relaxation or dynamics. Alternative methods are listed in section_energy_van_der_Waals.",
1014
1015
1016
1017
1018
1019
1020
1021
1022
1023
1024
1025
1026
1027
1028
1029
1030
1031
1032
      "dtypeStr": "f",
      "name": "energy_van_der_Waals",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_van_der_Waals"
      ],
      "units": "J"
    }, {
      "description": "Exchange-correlation (XC) energy calculated with XC_functional.",
      "dtypeStr": "f",
      "name": "energy_XC_functional",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_XC"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
1033
      "description": "Exchange Correlation (XC) potential energy: the integral of the first order functional derivative of the XC_functional, i.e., the component of XC that is in the sum of the eigenvalues. Typically DFT only. Values obtained during the self-consistent field (SCF) cycles (i.e., not the converged value, the latter being stored in energy_XC_potential).",
1034
1035
1036
1037
1038
1039
1040
1041
1042
1043
1044
1045
1046
1047
1048
1049
1050
1051
1052
1053
1054
      "dtypeStr": "f",
      "name": "energy_XC_potential_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Exchange Correlation (XC) potential energy: the integral of the first order functional derivative of XC_functional (integral of v_xc*electron_density), i.e., the component of XC that is in the sum of the eigenvalues. Typically DFT only. Value associated with the configuration, should be the most converged value.",
      "dtypeStr": "f",
      "name": "energy_XC_potential",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
1055
      "description": "Exchange-correlation (XC) energy during the self-consistent field (SCF) iterations, using XC_method.",
1056
1057
1058
1059
1060
1061
1062
1063
1064
1065
1066
1067
1068
1069
1070
1071
1072
1073
1074
1075
1076
1077
1078
1079
1080
1081
1082
1083
1084
1085
      "dtypeStr": "f",
      "name": "energy_XC_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Final exchange-correlation (XC) energy calculated with XC_method.",
      "dtypeStr": "f",
      "name": "energy_XC",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_XC"
      ],
      "units": "J"
    }, {
      "description": "Exchange (X) energy using XC_functional.",
      "dtypeStr": "f",
      "name": "energy_X",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_X"
      ],
      "units": "J"
    }, {
1086
      "description": "Kind of sampled ensemble in this section_frame_sequence; valid values are defined in the [ensemble\\_type wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/ensemble-type).",
1087
1088
1089
1090
1091
1092
1093
      "dtypeStr": "C",
      "name": "ensemble_type",
      "shape": [],
      "superNames": [
        "section_sampling_method"
      ]
    }, {
1094
      "description": "An estimate of a partial quantity contributing to the error of some given quantity.",
1095
      "kindStr": "type_abstract_document_content",
Luca's avatar
Luca committed
1096
      "name": "error_estimate_contribution",
1097
1098
1099
1100
1101
1102
1103
1104
1105
1106
      "repeats": false,
      "shape": [],
      "superNames": []
    }, {
      "description": "Some estimate of the error on the converged (final) value.",
      "kindStr": "type_abstract_document_content",
      "name": "error_estimate",
      "repeats": false,
      "shape": [],
      "superNames": [
Luca's avatar
Luca committed
1107
        "error_estimate_contribution"
1108
1109
      ]
    }, {
Luca's avatar
Luca committed
1110
      "derived": true,
1111
      "description": "Average value of energy-like frame_sequence_conserved_quantity, and its standard deviation, over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
1112
1113
1114
1115
1116
1117
1118
1119
1120
1121
      "dtypeStr": "f",
      "name": "frame_sequence_conserved_quantity_stats",
      "shape": [
        2
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "J"
    }, {
1122
      "description": "Array containing the values of the energy-like conserved quantity, i.e., a quantity that should be conserved along the sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation), for example the total energy in the NVE ensemble.",
1123
1124
1125
1126
1127
1128
1129
1130
1131
1132
      "dtypeStr": "f",
      "name": "frame_sequence_conserved_quantity",
      "shape": [
        "number_of_frames_in_sequence"
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
1133
      "description": "Type of continuation that has been performed from the previous sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation), upon restart. Allowed values are: pos (position of atom and cell only), pos_vel (also the velocities are restarted), all (everything is restarted, including, e.g., thermostats).",
1134
1135
1136
1137
1138
1139
1140
1141
1142
1143
      "dtypeStr": "C",
      "name": "frame_sequence_continuation_kind",
      "referencedSections": [
        "section_frame_sequence"
      ],
      "shape": [],
      "superNames": [
        "section_frame_sequence"
      ]
    }, {
1144
      "description": "In case the energy, forces, and other quantities for the frames (a frame is one section_single_configuration_calculation) in this section_frame_sequence are obtained by calling a different code than the code that drives the sequence (e.g., a wrapper that drives a molecular dynamics, Monte Carlo, geometry optimization and calls an electroinc-structure code for energy and forces for each configuration), this metadata hold the reference to where the section_single_configuration_calculation for each frame are located. The format for this reference is described in the [frame\\_sequence\\_external\\_url wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/frame-sequence-external-url).",
1145
1146
1147
1148
1149
1150
1151
      "dtypeStr": "C",
      "name": "frame_sequence_external_url",
      "shape": [],
      "superNames": [
        "section_frame_sequence"
      ]
    }, {
Luca's avatar
Luca committed
1152
      "derived": true,
1153
      "description": "Average kinetic energy and its standard deviation over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
1154
1155
1156
1157
1158
1159
1160
1161
1162
1163
      "dtypeStr": "f",
      "name": "frame_sequence_kinetic_energy_stats",
      "shape": [
        2
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "J"
    }, {
1164
      "description": "Array containing the values of the kinetic energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
1165
1166
1167
1168
1169
1170
1171
1172
1173
1174
      "dtypeStr": "f",
      "name": "frame_sequence_kinetic_energy",
      "shape": [
        "number_of_frames_in_sequence"
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
1175
      "description": "Reference from each frame (a frame is one section_single_configuration_calculation) in this section_frame_sequence to the corresponding section_single_configuration_calculation. Each section_frame_sequence binds a collection of section_single_configuration_calculation, because they all belong to, e.g., a molecular dynamics trajectory, or geometry optimization. The full information for each frame is stored in a section_single_configuration_calculation and this metadata establishes the link for each frame.",
1176
1177
1178
1179
1180
1181
1182
1183
1184
1185
1186
1187
      "dtypeStr": "r",
      "name": "frame_sequence_local_frames_ref",
      "referencedSections": [
        "section_single_configuration_calculation"
      ],
      "shape": [
        "number_of_frames_in_sequence"
      ],
      "superNames": [
        "section_frame_sequence"
      ]
    }, {
Luca's avatar
Luca committed
1188
      "derived": true,
1189
      "description": "Average potential energy and its standard deviation over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). ",
1190
1191
1192
1193
1194
1195
1196
1197
1198
1199
      "dtypeStr": "f",
      "name": "frame_sequence_potential_energy_stats",
      "shape": [
        2
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "J"
    }, {
1200
      "description": "Array containing the value of the potential energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). This is equal to energy_total of the corresponding section_single_configuration_calculation and repeated here in a summary array for easier access.",
1201
1202
1203
1204
1205
1206
1207
1208
1209
1210
      "dtypeStr": "f",
      "name": "frame_sequence_potential_energy",
      "shape": [
        "number_of_frames_in_sequence"
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
1211
      "derived": true,
1212
      "description": "Average pressure (one third of the trace of the stress tensor) and standard deviation over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
1213
1214
1215
1216
1217
1218
1219
1220
1221
1222
      "dtypeStr": "f",
      "name": "frame_sequence_pressure_stats",
      "shape": [
        2
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "Pa"
    }, {
1223
      "description": "Array containing the values of the pressure (one third of the trace of the stress tensor) along this sequence of frames (a frame is one section_single_configuration_calculation).",
1224
1225
1226
1227
1228
1229
1230
1231
1232
1233
      "dtypeStr": "f",
      "name": "frame_sequence_pressure",
      "shape": [
        "number_of_frames_in_sequence"
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "Pa"
    }, {
Luca's avatar
Luca committed
1234
      "derived": true,
1235
      "description": "Average temperature and its standard deviation over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
1236
1237
1238
1239
1240
1241
1242
1243
1244
1245
      "dtypeStr": "f",
      "name": "frame_sequence_temperature_stats",
      "shape": [
        2
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "K"
    }, {
1246
      "description": "Array containing the values of the instantaneus temperature (a quantity, proportional to frame_sequence_kinetic_energy, whose ensemble average equals the thermodynamic temperature) along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
1247
1248
1249
1250
1251
1252
1253
1254
1255
1256
      "dtypeStr": "f",
      "name": "frame_sequence_temperature",
      "shape": [
        "number_of_frames_in_sequence"
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "K"
    }, {
1257
      "description": "Time value along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
1258
1259
1260
1261
1262
1263
1264
1265
1266
1267
      "dtypeStr": "f",
      "name": "frame_sequence_time",
      "shape": [
        2
      ],
      "superNames": [
        "section_frame_sequence"
      ],
      "units": "s"
    }, {
1268
      "description": "Reference from the present section_frame_sequence to the section_sampling_method, that defines the parameters used in this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
1269
1270
1271
1272
1273
1274
1275
1276
1277
1278
      "dtypeStr": "r",
      "name": "frame_sequence_to_sampling_ref",
      "referencedSections": [
        "section_sampling_method"
      ],
      "shape": [],
      "superNames": [
        "section_frame_sequence"
      ]
    }, {
1279
      "description": "Descriptive name of a user-defined quantity, sampled along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). Dedicated metadata are created for the conserved energy-like quantity (frame_sequence_conserved_quantity), the kinetic and potential energies (frame_sequence_kinetic_energy and frame_sequence_potential_energy), the instantaneous temperature (frame_sequence_temperature) and the pressure (frame_sequence_pressure). This metadata should be used for other quantities that are monitored along a sequence of frames.",
1280
1281
1282
1283
1284
1285
1286
      "dtypeStr": "C",
      "name": "frame_sequence_user_quantity_name",
      "shape": [],
      "superNames": [
        "section_frame_sequence_user_quantity"
      ]
    }, {
Luca's avatar
Luca committed
1287
      "derived": true,
1288
      "description": "Average of frame_sequence_user_quantity and its standard deviation in this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).",
1289
1290
1291
1292
1293
1294
1295
1296
1297
1298
      "dtypeStr": "f",
      "name": "frame_sequence_user_quantity_stats",
      "shape": [
        2,
        "number_of_frame_sequence_user_quantity_components"
      ],
      "superNames": [
        "section_frame_sequence_user_quantity"
      ]
    }, {
1299
      "description": "Array containing the values of the user-defined quantity defined in frame_sequence_user_quantity_name, evaluated along this sequence of frames (i.e., trajectory, a frame is one section_single_configuration_calculation).",
1300
1301
1302
1303
1304
1305
1306
1307
1308
1309
      "dtypeStr": "f",
      "name": "frame_sequence_user_quantity",
      "shape": [
        "number_of_frames_in_sequence",
        "number_of_frame_sequence_user_quantity_components"
      ],
      "superNames": [
        "section_frame_sequence_user_quantity"
      ]
    }, {
Luca's avatar
Luca committed
1310
      "description": "Specifies whether a geometry optimization is converged.",
1311
1312
1313
1314
      "dtypeStr": "b",
      "name": "geometry_optimization_converged",
      "shape": [],
      "superNames": [
1315
        "section_frame_sequence"
1316
      ]
Luca's avatar
Luca committed
1317
    }, {
Luca's avatar
Luca committed
1318
      "description": "Threshold for the energy_total change between two geometry optimization steps, as convergence criterion of the geometry_optimization_method. A geometry optimization is considered converged when the energy_total change between two geometry optimization steps is below the threshold (possibly in combination with other criteria)",
Luca's avatar
Luca committed
1319
1320
1321
1322
1323
1324
1325
1326
      "dtypeStr": "f",
      "name": "geometry_optimization_energy_change",
      "shape": [],
      "superNames": [
        "settings_geometry_optimization"
      ],
      "units": "J"
    }, {
Luca's avatar
Luca committed
1327
      "description": "Threshold for the displacement of the nuclei between two geometry optimization steps as convergence criterion of the geometry_optimization_method. A geometry optimization is considered converged when the maximum among the displacements of the nuclei between two geometry optimization steps is below the threshold (possibly in combination with other criteria)",
Luca's avatar
Luca committed
1328
1329
1330
1331
1332
1333
1334
1335
      "dtypeStr": "f",
      "name": "geometry_optimization_geometry_change",
      "shape": [],
      "superNames": [
        "settings_geometry_optimization"
      ],
      "units": "m"
    }, {
1336
      "description": "Algorithm for the geometry optimization. Allowed values are listed in the [geometry_optimization_method wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/geometry-optimization-method).",
Luca's avatar
Luca committed
1337
1338
1339
1340
1341
      "dtypeStr": "C",
      "name": "geometry_optimization_method",
      "shape": [],
      "superNames": [
        "settings_geometry_optimization"
1342
1343
      ]
    }, {
Luca's avatar
Luca committed
1344
      "description": "Threshold for the force modulus as convergence criterion of the geometry_optimization_method. A geometry optimization is considered converged when the maximum of the moduli of the force on each of the atoms is below this threshold (possibly in combination with other criteria)",
Luca's avatar
Luca committed
1345
1346
1347
1348
1349
1350
1351
      "dtypeStr": "f",
      "name": "geometry_optimization_threshold_force",
      "shape": [],
      "superNames": [
        "settings_geometry_optimization"
      ],
      "units": "N"
1352
    }, {
1353
      "description": "An array of the dimension of number_of_atoms where each atom (identified by the index in the array) is assigned to an atom-centered basis set, for this section_single_configuration_calculation. The actual definition of the atom-centered basis set is in the section_basis_set_atom_centered that is referred to by this metadata.",
1354
1355
1356
1357
1358
1359
1360
1361
1362
1363
1364
1365
      "dtypeStr": "r",
      "name": "mapping_section_basis_set_atom_centered",
      "referencedSections": [
        "section_basis_set_atom_centered"
      ],
      "shape": [
        "number_of_atoms"
      ],
      "superNames": [
        "section_basis_set"
      ]
    }, {
Luca's avatar
Luca committed
1366
      "description": "Assignement of the cell-dependent (i.e., non atom centered, e.g., planewaves) parts of the basis set, which is defined (type, parameters) in the section_basis_set_cell_dependent that is referred to by this metadata.",
1367
      "dtypeStr": "r",
Luca's avatar
Luca committed
1368
      "name": "mapping_section_basis_set_cell_dependent",
1369
      "referencedSections": [
Luca's avatar
Luca committed
1370
        "section_basis_set_cell_dependent"
1371
1372
1373
1374
1375
1376
1377
      ],
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_basis_set"
      ]
    }, {
Luca's avatar
Luca committed
1378
      "description": "A debugging message of the computational program, associated with a *single configuration calculation* (see section_single_configuration_calculation).",
1379
1380
      "dtypeStr": "C",
      "name": "message_debug_evaluation",
1381
      "repeats": true,
1382
1383
1384
1385
1386
1387
1388
1389
      "superNames": [
        "message_debug",
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "A debugging message of the computational program, associated with a run.",
      "dtypeStr": "C",
      "name": "message_debug_run",
1390
      "repeats": true,
1391
1392
1393
1394
1395
1396
1397
1398
1399
1400
1401
      "superNames": [
        "section_run",
        "message_debug"
      ]
    }, {
      "description": "A debugging message of the computational program.",
      "dtypeStr": "C",
      "kindStr": "type_abstract_document_content",
      "name": "message_debug",
      "superNames": []
    }, {
Luca's avatar
Luca committed
1402
      "description": "An error message of the computational program, associated with a *single configuration calculation* (see section_single_configuration_calculation).",
1403
1404
      "dtypeStr": "C",
      "name": "message_error_evaluation",
1405
      "repeats": true,
1406
1407
1408
1409
1410
1411
1412
1413
      "superNames": [
        "message_error",
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "An error message of the computational program, associated with a run.",
      "dtypeStr": "C",
      "name": "message_error_run",
1414
      "repeats": true,
1415
1416
1417
1418
1419
1420