diff --git a/meta_info/nomad_meta_info/public.nomadmetainfo.json b/meta_info/nomad_meta_info/public.nomadmetainfo.json index ba284f271a7bc28013d35007b74f059b5a7d6854..c29176e33283ac47bc8cf8811e7b6d6147435553 100644 --- a/meta_info/nomad_meta_info/public.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/public.nomadmetainfo.json @@ -1,15 +1,17 @@ { "type": "nomad_meta_info_1_0", "description": "Public meta info, not specific to any code", - "metaInfos": [ { - "description": "Information that *in theory* should have no influence on the results.", + "metaInfos": [ + { + "description": "Information that *in theory* should have no influence on the results of the calculations (e.g., timing).", "kindStr": "type_abstract_document_content", "name": "accessory_info", "superNames": [] - }, { - "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).", + }, + { + "description": "Forces acting on the atoms, calculated as minus gradient of energy_total, with an unitary-transformation of forces (center-of-mass translations and rigid rotations for non-periodic systems), filtering, and **including** constraints, if present. The derivatives with respect to displacements of nuclei are evaluated in Cartesian coordinates. In addition, these forces are obtained by filtering out the unitary-transformations (see atom_forces_free_raw for the unfiltered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are included (see atom_forces_raw for the unfiltered counterpart).", "dtypeStr": "f", - "name": "atom_forces_free_raw", + "name": "atom_forces", "repeats": true, "shape": [ "number_of_atoms", @@ -19,8 +21,9 @@ "atom_forces_type" ], "units": "N" - }, { - "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).", + }, + { + "description": "Forces acting on the atoms, calculated as minus gradient of energy_free, with an unitary-transformation of forces (center-of-mass translations and rigid rotations for non-periodic systems), 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 energy-conserved quantity. In addition, these forces are obtained by filtering out the unitary-transformations (see atom_forces_free_raw for the unfiltered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are included (see atom_forces_free_raw for the unfiltered counterpart).", "dtypeStr": "f", "name": "atom_forces_free", "repeats": true, @@ -32,10 +35,11 @@ "atom_forces_type" ], "units": "N" - }, { - "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).", + }, + { + "description": "Forces acting on the atoms, calculated as minus gradient of energy_free, without an unitary-transformation of forces (center-of-mass translations and rigid rotations when the system is non-periodic), filtering, and without constraints. The derivatives with respect to displacements of nuclei are evaluated in Cartesian coordinates. The (electronic) energy_free contains the change in (fractional) occupation of the electronic eigenstates, which are accounted for in the derivatives, yielding a truly energy-conserved quantity. These forces may contain unitary-transformations that are normally filtered separately (see atom_forces_free for the filtered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are also considered separately (see atom_forces_free for the filtered counterpart).", "dtypeStr": "f", - "name": "atom_forces_raw", + "name": "atom_forces_free_raw", "repeats": true, "shape": [ "number_of_atoms", @@ -45,10 +49,11 @@ "atom_forces_type" ], "units": "N" - }, { - "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).", + }, + { + "description": "Forces acting on the atoms, calculated as minus gradient of energy_total, without an unitary-transformation of forces (center-of-mass translations and rigid rotations when the system is non-periodic), filtering and **without** constraints. The derivatives with respect to displacements of the nuclei are evaluated in Cartesian coordinates. These forces may contain unitary-transformations that are normally filtered separately (see atom_forces for the filtered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are also considered separately (see atom_forces for the filtered counterpart).", "dtypeStr": "f", - "name": "atom_forces_T0_raw", + "name": "atom_forces_raw", "repeats": true, "shape": [ "number_of_atoms", @@ -58,8 +63,9 @@ "atom_forces_type" ], "units": "N" - }, { - "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).", + }, + { + "description": "Forces acting on the atoms, calculated as minus gradient of energy_total_T0, with an unitary-transformation of forces (center-of-mass translations and rigid rotations for non-periodic systems), 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 (see atom_forces_free_T0_raw for the unfiltered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are also included (see atom_forces_free_T0_raw for the unfiltered counterpart).", "dtypeStr": "f", "name": "atom_forces_T0", "repeats": true, @@ -71,19 +77,11 @@ "atom_forces_type" ], "units": "N" - }, { - "description": "Some forces on the atoms (i.e. minus derivatives of some energy with respect to the atom position).", + }, + { + "description": "Forces acting on the atoms, calculated as minus gradient of energy_total_T0, without an unitary-transformation of forces (center-of-mass translations and rigid rotations when the system is non-periodic), filtering, and **without** constraints. The derivatives with respect to displacements of the nuclei are evaluated in Cartesian coordinates. These forces may contain unitary-transformations that are normally filtered separately (see atom_forces_T0 for the filtered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are also considered separately (see atom_forces_T0 for the filtered counterpart).", "dtypeStr": "f", - "kindStr": "type_abstract_document_content", - "name": "atom_forces_type", - "repeats": true, - "superNames": [ - "section_single_configuration_calculation" - ] - }, { - "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).", - "dtypeStr": "f", - "name": "atom_forces", + "name": "atom_forces_T0_raw", "repeats": true, "shape": [ "number_of_atoms", @@ -93,8 +91,19 @@ "atom_forces_type" ], "units": "N" - }, { - "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.", + }, + { + "description": "The types of forces acting on the atoms (i.e., minus derivatives of the specific type of 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" + ] + }, + { + "description": "Labels of the atoms. These strings identify the atom kind and conventionally start with the symbol of the atomic species, possibly followed by the atomic number. The same atomic species can be labeled 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 pseudo-potentials, 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.", "dtypeStr": "C", "name": "atom_labels", "shape": [ @@ -103,7 +112,8 @@ "superNames": [ "configuration_core" ] - }, { + }, + { "description": "Positions of all the atoms, in Cartesian coordinates. This metadata defines a configuration and is therefore required.", "dtypeStr": "f", "name": "atom_positions", @@ -115,8 +125,9 @@ "configuration_core" ], "units": "m" - }, { - "description": "Array containing the set of discrete energy values for the atom-projected density of (electronic-energy) states (DOS).", + }, + { + "description": "Array containing the set of discrete energy values for the atom-projected density (electronic-energy) of states (DOS).", "dtypeStr": "f", "name": "atom_projected_dos_energies", "shape": [ @@ -126,8 +137,9 @@ "section_atom_projected_dos" ], "units": "J" - }, { - "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.", + }, + { + "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 adopted convention is specified by atom_projected_dos_m_kind.", "dtypeStr": "i", "name": "atom_projected_dos_lm", "shape": [ @@ -137,16 +149,18 @@ "superNames": [ "section_atom_projected_dos" ] - }, { - "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).", + }, + { + "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).", "dtypeStr": "C", "name": "atom_projected_dos_m_kind", "shape": [], "superNames": [ "section_atom_projected_dos" ] - }, { - "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*.", + }, + { + "description": "Values correspond to the number of states for a given energy (the set of discrete energy values is given in atom_projected_dos_energies) divided into contributions from each $l,m$ channel for the atom-projected density (electronic-energy) of states. Here, there are as many atom-projected DOS as the number_of_atoms, the list of labels of the atoms and their meanings are in atom_labels.", "dtypeStr": "f", "name": "atom_projected_dos_values_lm", "shape": [ @@ -158,8 +172,9 @@ "superNames": [ "section_atom_projected_dos" ] - }, { - "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*.", + }, + { + "description": "Values correspond to the number of states for a given energy (the set of discrete energy values is given in atom_projected_dos_energies) divided into contributions summed up over all $l$ channels for the atom-projected density (electronic-energy) of states (DOS). Here, there are as many atom-projected DOS as the number_of_atoms, the list of labels of the atoms and their meanings are in atom_labels.", "dtypeStr": "f", "name": "atom_projected_dos_values_total", "shape": [ @@ -170,7 +185,8 @@ "superNames": [ "section_atom_projected_dos" ] - }, { + }, + { "description": "Velocities of the nuclei, defined as the change in Cartesian coordinates of the nuclei with respect to time.", "dtypeStr": "f", "name": "atom_velocities", @@ -183,15 +199,17 @@ "section_system" ], "units": "m/s" - }, { - "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).", + }, + { + "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).", "dtypeStr": "C", "name": "atomic_multipole_kind", "shape": [], "superNames": [ "section_atomic_multipoles" ] - }, { + }, + { "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.", "dtypeStr": "i", "name": "atomic_multipole_lm", @@ -202,15 +220,17 @@ "superNames": [ "section_atomic_multipoles" ] - }, { - "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).", + }, + { + "description": "String describing the definition for each integer number $m$ in atomic_multipole_lm. Allowed values are listed in the [m_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).", "dtypeStr": "C", "name": "atomic_multipole_m_kind", "shape": [], "superNames": [ "section_atomic_multipoles" ] - }, { + }, + { "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.", "dtypeStr": "f", "name": "atomic_multipole_values", @@ -221,7 +241,23 @@ "superNames": [ "section_atomic_multipoles" ] - }, { + }, + { + "derived": true, + "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.", + "dtypeStr": "f", + "name": "band_energies", + "shape": [ + "number_of_spin_channels", + "number_of_k_points_per_segment", + "number_of_band_segment_eigenvalues" + ], + "superNames": [ + "section_k_band_segment" + ], + "units": "J" + }, + { "derived": true, "description": "$k$-dependent energies of the electronic band segment (electronic band structure) with respect to the top of the valence band. 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.", "dtypeStr": "f", @@ -235,21 +271,20 @@ "section_k_band_segment_normalized" ], "units": "J" - }, { - "derived": true, - "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.", + }, + { + "description": "Fractional coordinates of the $k$ points (in the basis of the reciprocal-lattice vectors) for which the electronic energy are given.", "dtypeStr": "f", - "name": "band_energies", + "name": "band_k_points", "shape": [ - "number_of_spin_channels", "number_of_k_points_per_segment", - "number_of_band_segment_eigenvalues" + 3 ], "superNames": [ "section_k_band_segment" - ], - "units": "J" - }, { + ] + }, + { "derived": true, "description": "Fractional coordinates of the $k$ points (in the basis of the reciprocal-lattice vectors) for which the normalized electronic energies are given.", "dtypeStr": "f", @@ -261,20 +296,23 @@ "superNames": [ "section_k_band_segment_normalized" ] - }, { - "description": "Fractional coordinates of the $k$ points (in the basis of the reciprocal-lattice vectors) for which the electronic energy are given.", + }, + { + "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.", "dtypeStr": "f", - "name": "band_k_points", + "name": "band_occupations", "shape": [ + "number_of_spin_channels", "number_of_k_points_per_segment", - 3 + "number_of_band_segment_eigenvalues" ], "superNames": [ "section_k_band_segment" ] - }, { + }, + { "derived": true, - "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", + "description": "Occupation of the $k$-points along the normalized electronic band. The size of the dimensions of this third-order tensor are the same as for the tensor in band_energies.", "dtypeStr": "f", "name": "band_occupations_normalized", "shape": [ @@ -285,19 +323,19 @@ "superNames": [ "section_k_band_segment_normalized" ] - }, { - "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", - "dtypeStr": "f", - "name": "band_occupations", + }, + { + "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", + "dtypeStr": "C", + "name": "band_segm_labels", "shape": [ - "number_of_spin_channels", - "number_of_k_points_per_segment", - "number_of_band_segment_eigenvalues" + 2 ], "superNames": [ "section_k_band_segment" ] - }, { + }, + { "derived": true, "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_normalized", "dtypeStr": "C", @@ -308,17 +346,20 @@ "superNames": [ "section_k_band_segment_normalized" ] - }, { - "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", - "dtypeStr": "C", - "name": "band_segm_labels", + }, + { + "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", + "dtypeStr": "f", + "name": "band_segm_start_end", "shape": [ - 2 + 2, + 3 ], "superNames": [ "section_k_band_segment" ] - }, { + }, + { "derived": true, "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", "dtypeStr": "f", @@ -330,18 +371,17 @@ "superNames": [ "section_k_band_segment_normalized" ] - }, { - "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", - "dtypeStr": "f", - "name": "band_segm_start_end", - "shape": [ - 2, - 3 - ], + }, + { + "description": "Unique string identifying the basis set used for the final wavefunctions calculated with XC_method. It might identify a class of basis sets, often matches one of the strings given in any of basis_set_name.", + "dtypeStr": "C", + "name": "basis_set", + "shape": [], "superNames": [ - "section_k_band_segment" + "section_method" ] - }, { + }, + { "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.", "dtypeStr": "i", "name": "basis_set_atom_centered_ls", @@ -351,8 +391,9 @@ "superNames": [ "section_basis_set_atom_centered" ] - }, { - "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 $r$, $f(r)$, $f'(r)$, $f(r)*r$, $\\frac{d}{dr}(f(r)*r)$.", + }, + { + "description": "Values of the radial function of the different basis function kinds. The values are numerically tabulated on a default 0.01-nm equally spaced grid from 0 to 4 nm. The 5 tabulated values are $r$, $f(r)$, $f'(r)$, $f(r) \\cdot r$, $\\frac{d}{dr}(f(r) \\cdot r)$.", "dtypeStr": "f", "name": "basis_set_atom_centered_radial_functions", "shape": [ @@ -363,32 +404,36 @@ "superNames": [ "section_basis_set_atom_centered" ] - }, { - "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).", + }, + { + "description": "Code-specific, but explicative, base name for 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).", "dtypeStr": "C", "name": "basis_set_atom_centered_short_name", "shape": [], "superNames": [ "section_basis_set_atom_centered" ] - }, { - "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*).", + }, + { + "description": "Code-specific, but explicative, base name for the basis set (not unique). 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 identifiable 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*).", "dtypeStr": "C", "name": "basis_set_atom_centered_unique_name", "shape": [], "superNames": [ "section_basis_set_atom_centered" ] - }, { - "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).", + }, + { + "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).", "dtypeStr": "i", "name": "basis_set_atom_number", "shape": [], "superNames": [ "section_basis_set_atom_centered" ] - }, { - "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).", + }, + { + "description": "A string defining the type of the cell-dependent basis set (i.e., non atom centered such as plane-waves). 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).", "dtypeStr": "C", "name": "basis_set_cell_dependent_kind", "repeat": false, @@ -396,8 +441,9 @@ "superNames": [ "section_basis_set_cell_dependent" ] - }, { - "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).", + }, + { + "description": "A label identifying the cell-dependent basis set (i.e., non atom centered such as plane-waves). 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).", "dtypeStr": "C", "name": "basis_set_cell_dependent_name", "repeat": false, @@ -405,31 +451,35 @@ "superNames": [ "section_basis_set_cell_dependent" ] - }, { - "description": "One of the parts building the basis set of the system (e.g., some atom-centered basis set and/or planewaves).", + }, + { + "description": "One of the parts building the basis set of the system (e.g., some atom-centered basis set, plane-waves or both).", "kindStr": "type_abstract_document_content", "name": "basis_set_description", "superNames": [ "section_run" ] - }, { - "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).", + }, + { + "description": "String describing the use of the basis set, i.e, if it used for expanding a wave-function or an electron density. Allowed values are listed in the [basis_set_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-kind).", "dtypeStr": "C", "name": "basis_set_kind", "shape": [], "superNames": [ "section_basis_set" ] - }, { - "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).", + }, + { + "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).", "dtypeStr": "C", "name": "basis_set_name", "shape": [], "superNames": [ "section_basis_set" ] - }, { - "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.", + }, + { + "description": "Spherical cutoff in reciprocal space for a plane-wave basis set. It is the energy of the highest plan-ewave ($\\frac{\\hbar^2|k+G|^2}{2m_e}$) 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.", "dtypeStr": "f", "name": "basis_set_planewave_cutoff", "shape": [], @@ -437,17 +487,21 @@ "section_basis_set_cell_dependent" ], "units": "J" - }, { - "description": "String identifying in an unique way the basis set used for the final wavefunctions calculated with XC_method. It might identify a class of basis sets, often matches one of the strings given in any of basis_set_name.", + }, + { + "derived": true, + "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)).", "dtypeStr": "C", - "name": "basis_set", + "name": "calculation_method", + "repeats": false, "shape": [], "superNames": [ "section_method" ] - }, { + }, + { "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, 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.", + "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 calculations, 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.", "dtypeStr": "C", "name": "calculation_method_current", "repeats": false, @@ -455,8 +509,9 @@ "superNames": [ "section_method" ] - }, { - "description": "Kind of method in calculation_method_current. Accepted values are: absolute, perturbative.", + }, + { + "description": "Kind of method in calculation_method_current.\n\nAccepted values are:\n\n- absolute\n- perturbative.", "dtypeStr": "C", "name": "calculation_method_kind", "repeats": false, @@ -464,17 +519,8 @@ "superNames": [ "section_method" ] - }, { - "derived": true, - "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)).", - "dtypeStr": "C", - "name": "calculation_method", - "repeats": false, - "shape": [], - "superNames": [ - "section_method" - ] - }, { + }, + { "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.", "dtypeStr": "C", "name": "calculation_to_calculation_external_url", @@ -483,8 +529,9 @@ "superNames": [ "section_calculation_to_calculation_refs" ] - }, { - "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.", + }, + { + "description": "String defining the relationship between the referenced section_single_configuration_calculation and 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.", "dtypeStr": "C", "name": "calculation_to_calculation_kind", "repeats": false, @@ -492,7 +539,8 @@ "superNames": [ "section_calculation_to_calculation_refs" ] - }, { + }, + { "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.", "dtypeStr": "r", "name": "calculation_to_calculation_ref", @@ -504,7 +552,8 @@ "superNames": [ "section_calculation_to_calculation_refs" ] - }, { + }, + { "description": "Properties defining the current configuration.", "kindStr": "type_abstract_document_content", "name": "configuration_core", @@ -512,8 +561,9 @@ "superNames": [ "section_system" ] - }, { - "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.", + }, + { + "description": "Array labeling 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.", "dtypeStr": "b", "name": "configuration_periodic_dimensions", "repeats": true, @@ -523,18 +573,19 @@ "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": [] - }, { - "derived": true, - "description": "Array containing the set of discrete energy values with respect to the top of the valence band 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.", + }, + { + "description": "Array containing the set of discrete energy values for the density (electronic-energy) of states (DOS). This is the total DOS, see atom_projected_dos_energies and species_projected_dos_energies for partial density of states.", "dtypeStr": "f", - "name": "dos_energies_normalized", + "name": "dos_energies", "shape": [ "number_of_dos_values" ], @@ -542,10 +593,12 @@ "section_dos" ], "units": "J" - }, { - "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.", + }, + { + "derived": true, + "description": "Array containing the set of discrete energy values with respect to the top of the valence band for the density (electronic-energy) of states (DOS). This is the total DOS, see atom_projected_dos_energies and species_projected_dos_energies for partial density of states.", "dtypeStr": "f", - "name": "dos_energies", + "name": "dos_energies_normalized", "shape": [ "number_of_dos_values" ], @@ -553,16 +606,18 @@ "section_dos" ], "units": "J" - }, { - "description": "Fermi energy", + }, + { + "description": "Stores the Fermi energy of the density of states.", "dtypeStr": "f", "name": "dos_fermi_energy", "shape": [], "superNames": [ "section_dos" ] - }, { - "description": "Integrated dos (starting at -Infinity), pseudo potential calculations should start with the number of core electrons if they cover only the active electrons", + }, + { + "description": "Integrated density of states (starting at $-\\infty$), pseudo potential calculations should start with the number of core electrons if they cover only the active electrons", "dtypeStr": "f", "name": "dos_integrated_values", "shape": [ @@ -572,8 +627,9 @@ "superNames": [ "section_dos" ] - }, { - "description": "Tuples of $l$ and $m$ values for which 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 dos_m_kind.", + }, + { + "description": "Tuples of $l$ and $m$ values for which 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 dos_m_kind.", "dtypeStr": "i", "name": "dos_lm", "shape": [ @@ -583,80 +639,88 @@ "superNames": [ "section_dos" ] - }, { - "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).", + }, + { + "description": "String describing what the integer numbers of $m$ in 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).", "dtypeStr": "C", "name": "dos_m_kind", "shape": [], "superNames": [ "section_dos" ] - }, { - "description": "Array containing the density of (electronic-energy) states (DOS) values projected on the various spherical harmonics (integrated on all atoms), see atom_projected_dos_values_lm for atom values.", + }, + { + "description": "Values (number of states for a given energy, the set of discrete energy values is given in dos_energies) of density (electronic-energy) of states.", "dtypeStr": "f", - "name": "dos_values_lm", + "name": "dos_values", "shape": [ - "number_of_dos_lms", "number_of_spin_channels", - "number_of_atoms", "number_of_dos_values" ], "superNames": [ "section_dos" - ], - "units": "J" - }, { - "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).", + ] + }, + { + "description": "Array containing the density (electronic-energy) of states values projected on the various spherical harmonics (integrated on all atoms), see atom_projected_dos_values_lm for atom values.", "dtypeStr": "f", - "name": "dos_values", + "name": "dos_values_lm", "shape": [ + "number_of_dos_lms", "number_of_spin_channels", + "number_of_atoms", "number_of_dos_values" ], "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).", + ], + "units": "J" + }, + { + "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" ] - }, { - "description": "Multiplicity of the k point (i.e. how many distinct points per cell this expands to after applying all symmetries). This defaults to 1. If expansion is preformed then each point will have weight eigenvalues_kpoints_weights/eigenvalues_kpoints_multiplicity.", + }, + { + "description": "Coordinates of the $k$ points (in the basis of the reciprocal lattice vectors) used for the evaluation of the eigenvalues tabulated in eigenvalues_values.", "dtypeStr": "f", - "name": "eigenvalues_kpoints_multiplicity", + "name": "eigenvalues_kpoints", "shape": [ - "number_of_eigenvalues_kpoints" + "number_of_eigenvalues_kpoints", + 3 ], "superNames": [ "section_eigenvalues" ] - }, { - "description": "Weights of the $k$ points (in the basis of the reciprocal lattice vectors) at which the eigenvalues tabulated in eigenvalues_values are evaluated, should keep into account the symmetry too.", + }, + { + "description": "Multiplicity of the $k$ point (i.e., how many distinct points per cell this expands to after applying all symmetries). This defaults to 1. If expansion is preformed then each point will have weight eigenvalues_kpoints_weights/eigenvalues_kpoints_multiplicity.", "dtypeStr": "f", - "name": "eigenvalues_kpoints_weights", + "name": "eigenvalues_kpoints_multiplicity", "shape": [ "number_of_eigenvalues_kpoints" ], "superNames": [ "section_eigenvalues" ] - }, { - "description": "Coordinates of the $k$ points (in the basis of the reciprocal lattice vectors) at which the eigenvalues tabulated in eigenvalues_values are evaluated.", + }, + { + "description": "Weights of the $k$ points (in the basis of the reciprocal lattice vectors) used for the evaluation of the eigenvalues tabulated in eigenvalues_values, should account for symmetry too.", "dtypeStr": "f", - "name": "eigenvalues_kpoints", + "name": "eigenvalues_kpoints_weights", "shape": [ - "number_of_eigenvalues_kpoints", - 3 + "number_of_eigenvalues_kpoints" ], "superNames": [ "section_eigenvalues" ] - }, { - "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.", + }, + { + "description": "Occupation of the eigenstates. The corresponding eigenvalues (energy) are given in eigenvalues_values. The coordinates in the reciprocal space are defined in eigenvalues_kpoints.", "dtypeStr": "f", "name": "eigenvalues_occupation", "shape": [ @@ -667,8 +731,9 @@ "superNames": [ "section_eigenvalues" ] - }, { - "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.", + }, + { + "description": "Values of the (electronic-energy) eigenvalues. The coordinates of the corresponding eigenstates in the reciprocal space are defined in eigenvalues_kpoints and their occupations are given in eigenvalues_occupation.", "dtypeStr": "f", "name": "eigenvalues_values", "shape": [ @@ -680,29 +745,32 @@ "section_eigenvalues" ], "units": "J" - }, { - "description": "Electronic kinetic energy as defined in XC_method during the self-consistent field (SCF) iterations.", + }, + { + "description": "Self-consistent electronic kinetic energy as defined in XC_method.", "dtypeStr": "f", - "name": "electronic_kinetic_energy_scf_iteration", + "name": "electronic_kinetic_energy", "repeats": false, "shape": [], "superNames": [ "energy_component", - "section_scf_iteration" + "section_single_configuration_calculation" ], "units": "J" - }, { - "description": "Self-consistent electronic kinetic energy as defined in XC_method.", + }, + { + "description": "Electronic kinetic energy as defined in XC_method during the self-consistent field (SCF) iterations.", "dtypeStr": "f", - "name": "electronic_kinetic_energy", + "name": "electronic_kinetic_energy_scf_iteration", "repeats": false, "shape": [], "superNames": [ "energy_component", - "section_single_configuration_calculation" + "section_scf_iteration" ], "units": "J" - }, { + }, + { "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", @@ -711,8 +779,9 @@ "superNames": [ "settings_XC" ] - }, { - "description": "Correlation (C) energy, using XC_functional.", + }, + { + "description": "Correlation (C) energy calculated with the method described in XC_functional.", "dtypeStr": "f", "name": "energy_C", "repeats": false, @@ -721,8 +790,9 @@ "energy_type_C" ], "units": "J" - }, { - "description": "At each self-consistent field (SCF) iteration, change of total energy with respect to the previous SCF iteration.", + }, + { + "description": "Stores the change of total energy with respect to the previous self-consistent field (SCF) iteration.", "dtypeStr": "f", "name": "energy_change_scf_iteration", "repeats": false, @@ -733,16 +803,18 @@ "energy_value" ], "units": "J" - }, { - "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).", + }, + { + "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).", "dtypeStr": "C", "name": "energy_code_independent_kind", "shape": [], "superNames": [ "section_energy_code_independent" ] - }, { - "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).", + }, + { + "description": "Value of the code-independent total energy (obtained by subtracting a reference energy calculated with the same code). This value is 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).", "dtypeStr": "f", "name": "energy_code_independent_value", "shape": [], @@ -751,24 +823,39 @@ "section_energy_code_independent" ], "units": "J" - }, { - "description": "A value of an energy term per atom, concurring in defining the total energy per atom.", + }, + { + "description": "A value of an energy component, expected to be an extensive property.", "kindStr": "type_abstract_document_content", - "name": "energy_component_per_atom", + "name": "energy_component", "shape": [], "superNames": [ "energy_value" ] - }, { - "description": "A value of an energy component, expected to be an extensive property. ", + }, + { + "description": "A value of an energy component per atom, concurring in defining the total energy per atom.", "kindStr": "type_abstract_document_content", - "name": "energy_component", + "name": "energy_component_per_atom", "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. The array lists the values of the entropy correction for each self-consistent field (SCF) iteration. Defined consistently with XC_method.", + }, + { + "description": "Entropy correction to the potential energy to compensate for the change 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": "Entropy correction to the potential energy to compensate for the change 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.", "dtypeStr": "f", "name": "energy_correction_entropy_scf_iteration", "repeats": false, @@ -778,10 +865,11 @@ "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.", + }, + { + "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.", "dtypeStr": "f", - "name": "energy_correction_entropy", + "name": "energy_correction_hartree", "repeats": false, "shape": [], "superNames": [ @@ -789,7 +877,8 @@ "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 consistent density-density electrostatic energy during the self-consistent field (SCF) iterations. Defined consistently with XC_method.", "dtypeStr": "f", "name": "energy_correction_hartree_scf_iteration", @@ -800,31 +889,34 @@ "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 consistent density-density electrostatic energy. Defined consistently with XC_method.", + }, + { + "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).", "dtypeStr": "f", - "name": "energy_correction_hartree", + "name": "energy_current", "repeats": false, "shape": [], "superNames": [ - "energy_component", + "energy_total_potential", "section_single_configuration_calculation" ], "units": "J" - }, { - "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).", + }, + { + "description": "Total electrostatic energy (nuclei + electrons), defined consistently with calculation_method.", "dtypeStr": "f", - "name": "energy_current", + "name": "energy_electrostatic", "repeats": false, "shape": [], "superNames": [ - "energy_total_potential", + "energy_component", "section_single_configuration_calculation" ], "units": "J" - }, { + }, + { "derived": true, - "description": "Total electrostatic energy (nuclei + electrons) during the self-consistent field (SCF) itrations.", + "description": "Total electrostatic energy (nuclei + electrons) during each self-consistent field (SCF) iteration.", "dtypeStr": "f", "name": "energy_electrostatic_scf_iteration", "repeats": false, @@ -834,42 +926,46 @@ "section_scf_iteration" ], "units": "J" - }, { - "description": "Total electrostatic energy (nuclei + electrons), defined consistently with calculation_method.", + }, + { + "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_electrostatic", + "name": "energy_free", "repeats": false, "shape": [], "superNames": [ - "energy_component", + "energy_total_potential", "section_single_configuration_calculation" ], "units": "J" - }, { - "description": "Free energy per atom (whose minimum gives a density with smeared occupation) calculated with XC_method during the self-consistent field (SCF) iterations.", + }, + { + "derived": true, + "description": "Free energy per atom (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with XC_method.", "dtypeStr": "f", - "name": "energy_free_per_atom_scf_iteration", + "name": "energy_free_per_atom", "repeats": false, "shape": [], "superNames": [ "energy_component_per_atom", - "section_scf_iteration" + "section_single_configuration_calculation" ], "units": "J" - }, { - "derived": true, - "description": "Free energy per atom (whose minimum gives a density with smeared occupation) calculated with XC_method.", + }, + { + "description": "Free energy per atom (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with XC_method during the self-consistent field (SCF) iterations.", "dtypeStr": "f", - "name": "energy_free_per_atom", + "name": "energy_free_per_atom_scf_iteration", "repeats": false, "shape": [], "superNames": [ "energy_component_per_atom", - "section_single_configuration_calculation" + "section_scf_iteration" ], "units": "J" - }, { - "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.", + }, + { + "description": "Free energy (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with the method described in XC_method during the self-consistent field (SCF) iterations.", "dtypeStr": "f", "name": "energy_free_scf_iteration", "repeats": false, @@ -879,19 +975,22 @@ "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.", + }, + { + "description": "Error in the Hartree (electrostatic) potential energy. Defined consistently with XC_method.", "dtypeStr": "f", - "name": "energy_free", + "name": "energy_hartree_error", "repeats": false, "shape": [], "superNames": [ - "energy_total_potential", - "section_single_configuration_calculation" + "error_estimate_contribution", + "section_single_configuration_calculation", + "energy_value" ], "units": "J" - }, { - "description": "Error in the Hartree (electrostatic) potential energy during the self-consistent field (SCF) iterations. Defined consistently with XC_method.", + }, + { + "description": "Error in the Hartree (electrostatic) potential energy during each self-consistent field (SCF) iteration. Defined consistently with XC_method.", "dtypeStr": "f", "name": "energy_hartree_error_scf_iteration", "repeats": false, @@ -902,20 +1001,20 @@ "energy_value" ], "units": "J" - }, { - "description": "Error in the Hartree (electrostatic) potential. Defined consistently with XC_method.", + }, + { + "description": "Converged exact-exchange (Hartree-Fock) energy. Defined consistently with XC_method.", "dtypeStr": "f", - "name": "energy_hartree_error", + "name": "energy_hartree_fock_X", "repeats": false, "shape": [], "superNames": [ - "error_estimate_contribution", - "section_single_configuration_calculation", - "energy_value" + "energy_type_X" ], "units": "J" - }, { - "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.", + }, + { + "description": "Scaled exact-exchange energy that depends on the mixing parameter of the functional. For example in hybrid functionals, the exchange energy is given as a linear combination of exact-energy and exchange energy of an approximate DFT functional; the exact exchange energy multiplied by the mixing coefficient of the hybrid functional would be stored in this metadata. Defined consistently with XC_method.", "dtypeStr": "f", "name": "energy_hartree_fock_X_scaled", "repeats": false, @@ -925,20 +1024,23 @@ "section_single_configuration_calculation" ], "units": "J" - }, { - "description": "Converged exact-exchange (Hartree-Fock) energy. Defined consistently with XC_method.", + }, + { + "description": "Value of the energy calculated with the method calculation_method_current. Depending on calculation_method_kind it might be a total energy or only a correction.", "dtypeStr": "f", - "name": "energy_hartree_fock_X", + "name": "energy_method_current", "repeats": false, "shape": [], "superNames": [ - "energy_type_X" + "energy_component", + "section_single_configuration_calculation" ], "units": "J" - }, { - "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.", + }, + { + "description": "Sum of the eigenvalues of the Hamiltonian matrix defined by XC_method.", "dtypeStr": "f", - "name": "energy_method_current", + "name": "energy_sum_eigenvalues", "repeats": false, "shape": [], "superNames": [ @@ -946,32 +1048,35 @@ "section_single_configuration_calculation" ], "units": "J" - }, { + }, + { "derived": true, - "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.", + "description": "Value of the energy per atom, where the energy is defined as the sum of the eigenvalues of the Hamiltonian matrix given by XC_method.", "dtypeStr": "f", - "name": "energy_sum_eigenvalues_per_atom_scf_iteration", + "name": "energy_sum_eigenvalues_per_atom", "repeats": false, "shape": [], "superNames": [ "energy_component_per_atom", - "section_scf_iteration" + "section_single_configuration_calculation" ], "units": "J" - }, { + }, + { "derived": true, - "description": "Value of the energy per atom defined as the sum of the eigenvalues of the hamiltonian matrix defined by XC_method.", + "description": "Value of the energy per atom, where the energy is defined as the sum of the eigenvalues of the Hamiltonian matrix given by XC_method, during each self-consistent field (SCF) iteration.", "dtypeStr": "f", - "name": "energy_sum_eigenvalues_per_atom", + "name": "energy_sum_eigenvalues_per_atom_scf_iteration", "repeats": false, "shape": [], "superNames": [ "energy_component_per_atom", - "section_single_configuration_calculation" + "section_scf_iteration" ], "units": "J" - }, { - "description": "Sum of the eigenvalues of the hamiltonian matrix defined by XC_method, during the self-consistent field (SCF) iterations.", + }, + { + "description": "Sum of the eigenvalues of the Hamiltonian matrix defined by XC_method, during each self-consistent field (SCF) iteration.", "dtypeStr": "f", "name": "energy_sum_eigenvalues_scf_iteration", "repeats": false, @@ -981,46 +1086,51 @@ "section_scf_iteration" ], "units": "J" - }, { - "description": "Sum of the eigenvalues of the hamiltonian matrix defined by XC_method.", + }, + { + "description": "Value of the total energy per atom, calculated with the method described in XC_method and extrapolated to $T=0$, based on a free-electron gas argument.", "dtypeStr": "f", - "name": "energy_sum_eigenvalues", + "name": "energy_T0_per_atom", "repeats": false, "shape": [], "superNames": [ - "energy_component", + "energy_total_potential_per_atom", "section_single_configuration_calculation" ], "units": "J" - }, { - "description": "Value of the total energy per atom, calculated using XC_method, extrapolated to $T=0$, based on a free-electron gas argument.", + }, + { + "description": "Value of the total energy, calculated with the method described in XC_method and extrapolated to $T=0$, based on a free-electron gas argument.", "dtypeStr": "f", - "name": "energy_T0_per_atom", + "name": "energy_total", "repeats": false, "shape": [], "superNames": [ - "energy_total_potential_per_atom", + "energy_total_potential", "section_single_configuration_calculation" ], "units": "J" - }, { - "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).", + }, + { + "description": "A value of the total potential energy. Note that a direct comparison may not be possible because of a difference in the methods for computing total energies and numerical implementations of various codes might leads to different energy zeros (see section_energy_code_independent for a code-independent definition of the energy).", "kindStr": "type_abstract_document_content", - "name": "energy_total_potential_per_atom", + "name": "energy_total_potential", "shape": [], "superNames": [ "energy_component" ] - }, { - "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).", + }, + { + "description": "A value of the total potential energy per atom. Note that a direct comparison may not be possible because of a difference in the methods for computing total energies and numerical implementations of various codes might leads to different energy zeros (see section_energy_code_independent for a code-independent definition of the energy).", "kindStr": "type_abstract_document_content", - "name": "energy_total_potential", + "name": "energy_total_potential_per_atom", "shape": [], "superNames": [ "energy_component" ] - }, { - "description": "Total electronic energy calculated with XC_method during the self-consistent field (SCF) iterations.", + }, + { + "description": "Value of the total electronic energy calculated with the method described in XC_method during each self-consistent field (SCF) iteration.", "dtypeStr": "f", "name": "energy_total_scf_iteration", "repeats": false, @@ -1030,20 +1140,22 @@ "section_scf_iteration" ], "units": "J" - }, { - "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.", + }, + { + "description": "Value of the total energy (or equivalently free energy), 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_per_atom_scf_iteration", + "name": "energy_total_T0", "repeats": false, "shape": [], "superNames": [ - "energy_total_potential_per_atom", - "section_scf_iteration" + "energy_total_potential", + "section_single_configuration_calculation" ], "units": "J" - }, { + }, + { "derived": true, - "description": "Value of the total energy, calculated using XC_method per atom extrapolated to $T=0$, based on a free-electron gas argument.", + "description": "Value of the total energy, calculated with the method described in XC_method per atom extrapolated to $T=0$, based on a free-electron gas argument.", "dtypeStr": "f", "name": "energy_total_T0_per_atom", "repeats": false, @@ -1053,41 +1165,33 @@ "section_single_configuration_calculation" ], "units": "J" - }, { - "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.", + }, + { + "description": "Value of the total energy, calculated with the method described in XC_method per atom extrapolated to $T=0$, based on a free-electron gas argument, during each self-consistent field (SCF) iteration.", "dtypeStr": "f", - "name": "energy_total_T0_scf_iteration", + "name": "energy_total_T0_per_atom_scf_iteration", "repeats": false, "shape": [], "superNames": [ - "energy_total_potential", + "energy_total_potential_per_atom", "section_scf_iteration" ], "units": "J" - }, { - "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.", + }, + { + "description": "Value of the total energy (or equivalently free energy), calculated with the method described in XC_method and extrapolated to $T=0$, based on a free-electron gas argument, during each self-consistent field (SCF) iteration.", "dtypeStr": "f", - "name": "energy_total_T0", - "repeats": false, - "shape": [], - "superNames": [ - "energy_total_potential", - "section_single_configuration_calculation" - ], - "units": "J" - }, { - "description": "Value of the total energy (nuclei + electrons), calculated with the method described in calculation_method.", - "dtypeStr": "f", - "name": "energy_total", + "name": "energy_total_T0_scf_iteration", "repeats": false, "shape": [], "superNames": [ "energy_total_potential", - "section_single_configuration_calculation" + "section_scf_iteration" ], "units": "J" - }, { - "description": "Some correlation (C) energy.", + }, + { + "description": "This metadata stores the correlation (C) energy.", "dtypeStr": "f", "kindStr": "type_abstract_document_content", "name": "energy_type_C", @@ -1097,8 +1201,9 @@ "section_single_configuration_calculation" ], "units": "J" - }, { - "description": "Some energy used as reference point.", + }, + { + "description": "This metadata stores an energy used as reference point.", "dtypeStr": "f", "kindStr": "type_abstract_document_content", "name": "energy_type_reference", @@ -1107,8 +1212,9 @@ "energy_value" ], "units": "J" - }, { - "description": "Some kind of (converged) van der Waals energy.", + }, + { + "description": "This metadata stores the converged van der Waals energy.", "dtypeStr": "f", "kindStr": "type_abstract_document_content", "name": "energy_type_van_der_Waals", @@ -1118,36 +1224,51 @@ "energy_component", "section_single_configuration_calculation" ] - }, { - "description": "Some exchange-correlation (XC) energy.", + }, + { + "description": "This metadata stores the exchange (X) energy.", "dtypeStr": "f", "kindStr": "type_abstract_document_content", - "name": "energy_type_XC", + "name": "energy_type_X", "shape": [], "superNames": [ "energy_component", "section_single_configuration_calculation" ], "units": "J" - }, { - "description": "Some exchange (X) energy.", + }, + { + "description": "This metadata stores the exchange-correlation (XC) energy.", "dtypeStr": "f", "kindStr": "type_abstract_document_content", - "name": "energy_type_X", + "name": "energy_type_XC", "shape": [], "superNames": [ "energy_component", "section_single_configuration_calculation" ], "units": "J" - }, { - "description": "Some energy value.", + }, + { + "description": "This metadata stores an 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 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.", + }, + { + "description": "Value for the 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.", + "dtypeStr": "f", + "name": "energy_van_der_Waals", + "repeats": false, + "shape": [], + "superNames": [ + "energy_type_van_der_Waals" + ], + "units": "J" + }, + { + "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 method used for van der Waals (the one consistent with energy_current and, e.g., for evaluating the forces for a relaxation or dynamics) is defined in settings_van_der_Waals.", "dtypeStr": "C", "name": "energy_van_der_Waals_kind", "repeats": false, @@ -1155,8 +1276,9 @@ "superNames": [ "section_energy_van_der_Waals" ] - }, { - "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.", + }, + { + "description": "Value of van der Waals energy, 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.", "dtypeStr": "f", "name": "energy_van_der_Waals_value", "repeats": false, @@ -1166,39 +1288,42 @@ "energy_type_van_der_Waals" ], "units": "J" - }, { - "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.", + }, + { + "description": "Value fo the exchange (X) energy calculated with the method described in XC_method.", "dtypeStr": "f", - "name": "energy_van_der_Waals", + "name": "energy_X", "repeats": false, "shape": [], "superNames": [ - "energy_type_van_der_Waals" + "energy_type_X" ], "units": "J" - }, { - "description": "Exchange-correlation (XC) energy calculated with XC_functional.", + }, + { + "description": "Value of the exchange-correlation (XC) energy calculated with the method described in XC_method.", "dtypeStr": "f", - "name": "energy_XC_functional", + "name": "energy_XC", "repeats": false, "shape": [], "superNames": [ "energy_type_XC" ], "units": "J" - }, { - "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).", + }, + { + "description": "Value of the exchange-correlation (XC) energy calculated with the functional stored in XC_functional.", "dtypeStr": "f", - "name": "energy_XC_potential_scf_iteration", + "name": "energy_XC_functional", "repeats": false, "shape": [], "superNames": [ - "energy_component", - "section_scf_iteration" + "energy_type_XC" ], "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.", + }, + { + "description": "Value of the exchange-correlation (XC) potential energy: the integral of the first order derivative of the functional stored in XC_functional (integral of v_xc*electron_density), i.e., the component of XC that is in the sum of the eigenvalues. Value associated with the configuration, should be the most converged value.", "dtypeStr": "f", "name": "energy_XC_potential", "repeats": false, @@ -1208,10 +1333,11 @@ "section_single_configuration_calculation" ], "units": "J" - }, { - "description": "Exchange-correlation (XC) energy during the self-consistent field (SCF) iterations, using XC_method.", + }, + { + "description": "Value for exchange-correlation (XC) potential energy: the integral of the first order derivative of the functional stored in XC_functional (integral of v_xc*electron_density), i.e., the component of XC that is in the sum of the eigenvalues. Values are given for each self-consistent field (SCF) iteration (i.e., not the converged value, the latter being stored in energy_XC_potential).", "dtypeStr": "f", - "name": "energy_XC_scf_iteration", + "name": "energy_XC_potential_scf_iteration", "repeats": false, "shape": [], "superNames": [ @@ -1219,52 +1345,60 @@ "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.", + }, + { + "description": "Value for exchange-correlation (XC) energy obtained during each self-consistent field (SCF) iteration, using the method described in XC_method.", "dtypeStr": "f", - "name": "energy_X", + "name": "energy_XC_scf_iteration", "repeats": false, "shape": [], "superNames": [ - "energy_type_X" + "energy_component", + "section_scf_iteration" ], "units": "J" - }, { - "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).", + }, + { + "description": "Kind of sampled ensemble stored in section_frame_sequence; valid values are defined in [ensemble_type wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/ensemble-type).", "dtypeStr": "C", "name": "ensemble_type", "shape": [], "superNames": [ "section_sampling_method" ] - }, { - "description": "An estimate of a partial quantity contributing to the error of some given quantity.", + }, + { + "description": "An estimate of the error on the converged (final) value.", "kindStr": "type_abstract_document_content", - "name": "error_estimate_contribution", + "name": "error_estimate", "repeats": false, "shape": [], - "superNames": [] - }, { - "description": "Some estimate of the error on the converged (final) value.", + "superNames": [ + "error_estimate_contribution" + ] + }, + { + "description": "An estimate of a partial quantity contributing to the error for a given quantity.", "kindStr": "type_abstract_document_content", - "name": "error_estimate", + "name": "error_estimate_contribution", "repeats": false, "shape": [], + "superNames": [] + }, + { + "description": "Array containing the values of a quantity that should be conserved, along a sequence of frames (i.e., a trajectory). A frame is one section_single_configuration_calculation), for example the total energy in the NVE ensemble. If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_conserved_quantity_frames.", + "dtypeStr": "f", + "name": "frame_sequence_conserved_quantity", + "shape": [ + "number_of_conserved_quantity_evaluations_in_sequence" + ], "superNames": [ - "error_estimate_contribution" - ] - }, { - "description": "Array containing the strictly increasing indexes of the frames the frame_sequence_conserved_quantity values refers to. If not given it defaults to the trivial mapping 0,1,...", + "section_frame_sequence" + ], + "units": "J" + }, + { + "description": "Array containing the strictly increasing indices of the frames the frame_sequence_conserved_quantity values refers to. If not given it defaults to the trivial mapping 0,1,...", "dtypeStr": "i", "name": "frame_sequence_conserved_quantity_frames", "shape": [ @@ -1273,7 +1407,8 @@ "superNames": [ "section_frame_sequence" ] - }, { + }, + { "derived": true, "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).", "dtypeStr": "f", @@ -1285,19 +1420,9 @@ "section_frame_sequence" ], "units": "J" - }, { - "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. If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_conserved_quantity_frames.", - "dtypeStr": "f", - "name": "frame_sequence_conserved_quantity", - "shape": [ - "number_of_conserved_quantity_evaluations_in_sequence" - ], - "superNames": [ - "section_frame_sequence" - ], - "units": "J" - }, { - "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).", + }, + { + "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.\n\nAllowed values are:\n\n| Value | Description |\n| ------------- | ------------------------------------------------------- |\n| `\"pos\"` | Position of atom and cell only |\n| `\"pos_vel\"` | Restart atom positions, cells and velocities |\n| `\"all\"` | Restart everything, including, e.g., thermostats, etc. |", "dtypeStr": "C", "name": "frame_sequence_continuation_kind", "referencedSections": [ @@ -1307,16 +1432,30 @@ "superNames": [ "section_frame_sequence" ] - }, { - "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).", + }, + { + "description": "If the energy, forces, and other quantities for the frames (a frame is one section_single_configuration_calculation) in 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 electronic-structure code for energy and forces for each configuration), this metadata holds 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).", "dtypeStr": "C", "name": "frame_sequence_external_url", "shape": [], "superNames": [ "section_frame_sequence" ] - }, { - "description": "Array containing the strictly increasing indexes of the frames the frame_sequence_kinetic_energy values refers to. If not given it defaults to the trivial mapping 0,1,...", + }, + { + "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). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_kinetic_energy_frames.", + "dtypeStr": "f", + "name": "frame_sequence_kinetic_energy", + "shape": [ + "number_of_kinetic_energies_in_sequence" + ], + "superNames": [ + "section_frame_sequence" + ], + "units": "J" + }, + { + "description": "Array containing the strictly increasing indices referring to the frames of frame_sequence_kinetic_energy. If not given it defaults to the trivial mapping 0,1,...", "dtypeStr": "i", "name": "frame_sequence_kinetic_energy_frames", "shape": [ @@ -1325,7 +1464,8 @@ "superNames": [ "section_frame_sequence" ] - }, { + }, + { "derived": true, "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).", "dtypeStr": "f", @@ -1337,19 +1477,9 @@ "section_frame_sequence" ], "units": "J" - }, { - "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). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_kinetic_energy_frames.", - "dtypeStr": "f", - "name": "frame_sequence_kinetic_energy", - "shape": [ - "number_of_kinetic_energies_in_sequence" - ], - "superNames": [ - "section_frame_sequence" - ], - "units": "J" - }, { - "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.", + }, + { + "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 section_single_configuration_calculation and this metadata establishes the link for each frame.", "dtypeStr": "r", "name": "frame_sequence_local_frames_ref", "referencedSections": [ @@ -1361,8 +1491,21 @@ "superNames": [ "section_frame_sequence" ] - }, { - "description": "Array containing the strictly increasing indexes of the frames the frame_sequence_potential_energy value refers to. If not given it defaults to the trivial mapping 0,1,...", + }, + { + "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. If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_potential_energy_frames.", + "dtypeStr": "f", + "name": "frame_sequence_potential_energy", + "shape": [ + "number_of_potential_energies_in_sequence" + ], + "superNames": [ + "section_frame_sequence" + ], + "units": "J" + }, + { + "description": "Array containing the strictly increasing indices referring to the frames of frame_sequence_potential_energy. If not given it defaults to the trivial mapping 0,1,...", "dtypeStr": "i", "name": "frame_sequence_potential_energy_frames", "shape": [ @@ -1371,9 +1514,10 @@ "superNames": [ "section_frame_sequence" ] - }, { + }, + { "derived": true, - "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). ", + "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).", "dtypeStr": "f", "name": "frame_sequence_potential_energy_stats", "shape": [ @@ -1383,19 +1527,21 @@ "section_frame_sequence" ], "units": "J" - }, { - "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. If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_potential_energy_frames.", + }, + { + "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). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_pressure_frames.", "dtypeStr": "f", - "name": "frame_sequence_potential_energy", + "name": "frame_sequence_pressure", "shape": [ - "number_of_potential_energies_in_sequence" + "number_of_pressure_evaluations_in_sequence" ], "superNames": [ "section_frame_sequence" ], - "units": "J" - }, { - "description": "Array containing the strictly increasing indexes of the frames the frame_sequence_pressure value refers to. If not given it defaults to the trivial mapping 0,1,...", + "units": "Pa" + }, + { + "description": "Array containing the strictly increasing indices referring to the frames of frame_sequence_pressure. If not given it defaults to the trivial mapping 0,1,...", "dtypeStr": "i", "name": "frame_sequence_pressure_frames", "shape": [ @@ -1404,7 +1550,8 @@ "superNames": [ "section_frame_sequence" ] - }, { + }, + { "derived": true, "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).", "dtypeStr": "f", @@ -1416,19 +1563,21 @@ "section_frame_sequence" ], "units": "Pa" - }, { - "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). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_pressure_frames.", + }, + { + "description": "Array containing the values of the instantaneous 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). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_temperature_frames.", "dtypeStr": "f", - "name": "frame_sequence_pressure", + "name": "frame_sequence_temperature", "shape": [ - "number_of_pressure_evaluations_in_sequence" + "number_of_temperatures_in_sequence" ], "superNames": [ "section_frame_sequence" ], - "units": "Pa" - }, { - "description": "Array containing the strictly increasing indexes of the frames the frame_sequence_temperature value refers to. If not given it defaults to the trivial mapping 0,1,...", + "units": "K" + }, + { + "description": "Array containing the strictly increasing indices referring to the frames of frame_sequence_temperature. If not given it defaults to the trivial mapping 0,1,...", "dtypeStr": "i", "name": "frame_sequence_temperature_frames", "shape": [ @@ -1437,7 +1586,8 @@ "superNames": [ "section_frame_sequence" ] - }, { + }, + { "derived": true, "description": "Average temperature and its standard deviation over this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).", "dtypeStr": "f", @@ -1449,18 +1599,8 @@ "section_frame_sequence" ], "units": "K" - }, { - "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). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_temperature_frames.", - "dtypeStr": "f", - "name": "frame_sequence_temperature", - "shape": [ - "number_of_temperatures_in_sequence" - ], - "superNames": [ - "section_frame_sequence" - ], - "units": "K" - }, { + }, + { "description": "Time along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). Time start is arbitrary, but when a sequence is a continuation of another time should be continued too.", "dtypeStr": "f", "name": "frame_sequence_time", @@ -1471,7 +1611,8 @@ "section_frame_sequence" ], "units": "s" - }, { + }, + { "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).", "dtypeStr": "r", "name": "frame_sequence_to_sampling_ref", @@ -1482,8 +1623,21 @@ "superNames": [ "section_frame_sequence" ] - }, { - "description": "Array containing the strictly increasing indexes of the frames the frame_sequence_user_quantity refers to. If not given it defaults to the trivial mapping 0,1,...", + }, + { + "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). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_kinetic_energy_frames. If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_kinetic_energy_frames.", + "dtypeStr": "f", + "name": "frame_sequence_user_quantity", + "shape": [ + "number_of_user_quantity_evaluations_in_sequence", + "number_of_frame_sequence_user_quantity_components" + ], + "superNames": [ + "section_frame_sequence_user_quantity" + ] + }, + { + "description": "Array containing the strictly increasing indices referring to the frames of frame_sequence_user_quantity. If not given it defaults to the trivial mapping 0,1,...", "dtypeStr": "i", "name": "frame_sequence_user_quantity_frames", "shape": [ @@ -1492,15 +1646,17 @@ "superNames": [ "section_frame_sequence_user_quantity" ] - }, { - "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.", + }, + { + "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 pressure (frame_sequence_pressure). This metadata should be used for other quantities that are monitored along a sequence of frames.", "dtypeStr": "C", "name": "frame_sequence_user_quantity_name", "shape": [], "superNames": [ "section_frame_sequence_user_quantity" ] - }, { + }, + { "derived": true, "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).", "dtypeStr": "f", @@ -1512,19 +1668,9 @@ "superNames": [ "section_frame_sequence_user_quantity" ] - }, { - "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). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_kinetic_energy_frames. If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_kinetic_energy_frames.", - "dtypeStr": "f", - "name": "frame_sequence_user_quantity", - "shape": [ - "number_of_user_quantity_evaluations_in_sequence", - "number_of_frame_sequence_user_quantity_components" - ], - "superNames": [ - "section_frame_sequence_user_quantity" - ] - }, { - "description": "contraction coefficients $c_{i j}$ defining the contracted basis functions with respect to *normalized* primitive gaussians. They define the gaussian basis functions as described in section_gaussian_basis_group", + }, + { + "description": "contraction coefficients $c_{i j}$ defining the contracted basis functions with respect to *normalized* primitive Gaussian functions. They define the Gaussian basis functions as described in section_gaussian_basis_group.", "dtypeStr": "f", "name": "gaussian_basis_group_contractions", "shape": [ @@ -1534,8 +1680,9 @@ "superNames": [ "section_gaussian_basis_group" ] - }, { - "description": "Exponents $\\alpha_j$ of a the gaussians defining this basis set $exp(-\\alpha_j r^2)$. One should be careful about the units of the coefficients.", + }, + { + "description": "Exponents $\\alpha_j$ of the Gaussian functions defining this basis set $exp(-\\alpha_j r^2)$. One should be careful about the units of the coefficients.", "dtypeStr": "f", "name": "gaussian_basis_group_exponents", "shape": [ @@ -1545,8 +1692,9 @@ "section_gaussian_basis_group" ], "units": "1/m^2" - }, { - "description": "Azimuthal quantum number ($l$) values (of the angular part given by the spherical harmonic $Y_{l m}$ of the various contracted basisfunctions", + }, + { + "description": "Azimuthal quantum number ($l$) values (of the angular part given by the spherical harmonic $Y_{l m}$ of the various contracted basis functions).", "dtypeStr": "f", "name": "gaussian_basis_group_ls", "shape": [ @@ -1555,16 +1703,18 @@ "superNames": [ "section_gaussian_basis_group" ] - }, { - "description": "Specifies whether a geometry optimization is converged.", + }, + { + "description": "Arrays specify whether a geometry optimization is converged.", "dtypeStr": "b", "name": "geometry_optimization_converged", "shape": [], "superNames": [ "section_frame_sequence" ] - }, { - "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)", + }, + { + "description": "Value of 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)", "dtypeStr": "f", "name": "geometry_optimization_energy_change", "shape": [], @@ -1572,8 +1722,9 @@ "settings_geometry_optimization" ], "units": "J" - }, { - "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)", + }, + { + "description": "Value of 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)", "dtypeStr": "f", "name": "geometry_optimization_geometry_change", "shape": [], @@ -1581,7 +1732,8 @@ "settings_geometry_optimization" ], "units": "m" - }, { + }, + { "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).", "dtypeStr": "C", "name": "geometry_optimization_method", @@ -1589,8 +1741,9 @@ "superNames": [ "settings_geometry_optimization" ] - }, { - "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)", + }, + { + "description": "Value of 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)", "dtypeStr": "f", "name": "geometry_optimization_threshold_force", "shape": [], @@ -1598,8 +1751,9 @@ "settings_geometry_optimization" ], "units": "N" - }, { - "description": "Helmholz free energy per unit cell at constant volume.", + }, + { + "description": "Stores the Helmholtz free energy per unit cell at constant volume of a thermodynamic calculation.", "dtypeStr": "f", "name": "helmholz_free_energy", "shape": [ @@ -1609,8 +1763,9 @@ "section_thermodynamical_properties" ], "units": "J" - }, { - "description": "The matrix with the second derivative with respect to atom displacements", + }, + { + "description": "The matrix with the second derivative with respect to atom displacements.", "dtypeStr": "f", "name": "hessian_matrix", "shape": [ @@ -1622,16 +1777,18 @@ "superNames": [ "section_single_configuration_calculation" ] - }, { + }, + { "derived": true, - "description": "If the normalized path is along the default path defined in Setyawan, W. & Curtarolo, S. High-throughput electronic band structure calculations: Challenges and tools. Comput. Mater. Sci. 49, 299", + "description": "If the normalized path is along the default path defined in W. Setyawan and S. Curtarolo, [Comput. Mater. Sci. **49**, 299-312 (2010)](http://dx.doi.org/10.1016/j.commatsci.2010.05.010).", "dtypeStr": "b", "name": "k_band_path_normalized_is_standard", "shape": [], "superNames": [ "section_k_band_normalized" ] - }, { + }, + { "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.", "dtypeStr": "r", "name": "mapping_section_basis_set_atom_centered", @@ -1644,8 +1801,9 @@ "superNames": [ "section_basis_set" ] - }, { - "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.", + }, + { + "description": "Assignment of the cell-dependent (i.e., non atom centered, e.g., plane-waves) parts of the basis set, which is defined (type, parameters) in section_basis_set_cell_dependent that is referred to by this metadata.", "dtypeStr": "r", "name": "mapping_section_basis_set_cell_dependent", "referencedSections": [ @@ -1656,7 +1814,16 @@ "superNames": [ "section_basis_set" ] - }, { + }, + { + "description": "A debugging message of the computational program.", + "dtypeStr": "C", + "kindStr": "type_abstract_document_content", + "name": "message_debug", + "shape": [], + "superNames": [] + }, + { "description": "A debugging message of the computational program, associated with a *single configuration calculation* (see section_single_configuration_calculation).", "dtypeStr": "C", "name": "message_debug_evaluation", @@ -1666,7 +1833,8 @@ "message_debug", "section_single_configuration_calculation" ] - }, { + }, + { "description": "A debugging message of the computational program, associated with a run.", "dtypeStr": "C", "name": "message_debug_run", @@ -1676,14 +1844,18 @@ "section_run", "message_debug" ] - }, { - "description": "A debugging message of the computational program.", + }, + { + "description": "An error message of the computational program.", "dtypeStr": "C", "kindStr": "type_abstract_document_content", - "name": "message_debug", + "name": "message_error", "shape": [], - "superNames": [] - }, { + "superNames": [ + "message_warning" + ] + }, + { "description": "An error message of the computational program, associated with a *single configuration calculation* (see section_single_configuration_calculation).", "dtypeStr": "C", "name": "message_error_evaluation", @@ -1693,7 +1865,8 @@ "message_error", "section_single_configuration_calculation" ] - }, { + }, + { "description": "An error message of the computational program, associated with a run.", "dtypeStr": "C", "name": "message_error_run", @@ -1703,16 +1876,18 @@ "section_run", "message_error" ] - }, { - "description": "An error message of the computational program.", + }, + { + "description": "An information message of the computational program.", "dtypeStr": "C", "kindStr": "type_abstract_document_content", - "name": "message_error", + "name": "message_info", "shape": [], "superNames": [ - "message_warning" + "message_debug" ] - }, { + }, + { "description": "An information message of the computational program, associated with a *single configuration calculation* (see section_single_configuration_calculation).", "dtypeStr": "C", "name": "message_info_evaluation", @@ -1722,7 +1897,8 @@ "message_info", "section_single_configuration_calculation" ] - }, { + }, + { "description": "An information message of the computational program, associated with a run.", "dtypeStr": "C", "name": "message_info_run", @@ -1732,16 +1908,18 @@ "section_run", "message_info" ] - }, { - "description": "An information message of the computational program.", + }, + { + "description": "A warning message of the computational program.", "dtypeStr": "C", "kindStr": "type_abstract_document_content", - "name": "message_info", + "name": "message_warning", "shape": [], "superNames": [ - "message_debug" + "message_info" ] - }, { + }, + { "description": "A warning message of the computational program.", "dtypeStr": "C", "name": "message_warning_evaluation", @@ -1751,7 +1929,8 @@ "message_warning", "section_single_configuration_calculation" ] - }, { + }, + { "description": "A warning message of the computational program, associated with a run.", "dtypeStr": "C", "name": "message_warning_run", @@ -1761,16 +1940,8 @@ "section_run", "message_warning" ] - }, { - "description": "A warning message of the computational program.", - "dtypeStr": "C", - "kindStr": "type_abstract_document_content", - "name": "message_warning", - "shape": [], - "superNames": [ - "message_info" - ] - }, { + }, + { "description": "Atomic number (number of protons) of this atom kind, use 0 if not an atom.", "dtypeStr": "i", "name": "method_atom_kind_atom_number", @@ -1778,8 +1949,9 @@ "superNames": [ "section_method_atom_kind" ] - }, { - "description": "String used to identify the atoms of this kind. This should correspond to the atom_labels of the configuration. It is possible for one atom kind to have multiple labels (in order to allow two atoms of the same kind to have two differently defined sets of atom-centered basis functions or two different pseudopotentials). Atom kind is typically the symbol of the atomic species but it can be also a ghost or pseudoatom.", + }, + { + "description": "String used to identify the atoms of this kind. This should correspond to the atom_labels of the configuration. It is possible for one atom kind to have multiple labels (in order to allow two atoms of the same kind to have two differently defined sets of atom-centered basis functions or two different pseudo-potentials). Atom kind is typically the symbol of the atomic species but it can be also a ghost or pseudo-atom.", "dtypeStr": "C", "name": "method_atom_kind_label", "repeats": true, @@ -1787,7 +1959,8 @@ "superNames": [ "section_method_atom_kind" ] - }, { + }, + { "description": "URL used to reference an externally stored section_method. The kind of relationship between the present and the referenced section_method is specified by method_to_method_kind.", "dtypeStr": "C", "name": "method_to_method_external_url", @@ -1796,15 +1969,17 @@ "superNames": [ "section_method_to_method_refs" ] - }, { - "description": "String defining the kind of relationship that the referenced section_method has with the present section_method. Valid values are described in the [method\\_to\\_method\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/method-to-method-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 section_method is identified via method_to_method_ref (typically used for a section_method in the same section_run) or method_to_method_external_url.", + }, + { + "description": "String defining the kind of relationship that the referenced section_method has with the present section_method. Valid values are described in the [method_to_method_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/method-to-method-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 section_method is identified via method_to_method_ref (typically used for a section_method in the same section_run) or method_to_method_external_url.", "dtypeStr": "C", "name": "method_to_method_kind", "shape": [], "superNames": [ "section_method_to_method_refs" ] - }, { + }, + { "description": "Reference to a local section_method. If both method_to_method_ref and method_to_method_external_url are given, then method_to_method_ref is a local copy of the value contained in method_to_method_external_url. The kind of relationship between the method defined in the present section_method and the referenced one is described by method_to_method_kind.", "dtypeStr": "r", "name": "method_to_method_ref", @@ -1812,8 +1987,9 @@ "superNames": [ "section_method_to_method_refs" ] - }, { - "description": "Number of energy values for the atom-projected density of states (DOS).", + }, + { + "description": "Gives the number of energy values for the atom-projected density of states (DOS) based on atom_projected_dos_values_lm and atom_projected_dos_values_total.", "dtypeStr": "i", "kindStr": "type_dimension", "name": "number_of_atom_projected_dos_values", @@ -1821,8 +1997,9 @@ "superNames": [ "section_atom_projected_dos" ] - }, { - "description": "Total number of atoms.", + }, + { + "description": "Stores the total number of atoms used in the calculation.", "dtypeStr": "i", "kindStr": "type_dimension", "name": "number_of_atoms", @@ -1830,8 +2007,9 @@ "superNames": [ "section_system" ] - }, { - "description": "Number of eigenvalues in a band segment.", + }, + { + "description": "Gives the number of eigenvalues in a band segment, see band_energies.", "dtypeStr": "i", "kindStr": "type_dimension", "name": "number_of_band_segment_eigenvalues", @@ -1839,26 +2017,29 @@ "superNames": [ "section_eigenvalues" ] - }, { - "description": "Number of different basis functions in this section_basis_set_atom_centered. This equals the number of actual coefficents that are specified when using this basis set.", + }, + { + "description": "Stores the total number of basis functions in a section_basis_set section.", "dtypeStr": "i", "kindStr": "type_dimension", - "name": "number_of_basis_functions_in_basis_set_atom_centered", + "name": "number_of_basis_functions", "shape": [], "superNames": [ - "section_basis_set_atom_centered" + "section_basis_set" ] - }, { - "description": "Total number of basis functions in this section_basis_set.", + }, + { + "description": "Gives the number of different basis functions in a section_basis_set_atom_centered section. This equals the number of actual coefficients that are specified when using this basis set.", "dtypeStr": "i", "kindStr": "type_dimension", - "name": "number_of_basis_functions", + "name": "number_of_basis_functions_in_basis_set_atom_centered", "shape": [], "superNames": [ - "section_basis_set" + "section_basis_set_atom_centered" ] - }, { - "description": "The number of conserved quantity evaluation in this sequence (i.e., trajectory, a frame is one section_single_configuration_calculation), most likely equal to number_of_frames_in_sequence.", + }, + { + "description": "Gives the number of conserved quantity evaluations in this sequence. A sequence is a trajectory, which can have number_of_frames_in_sequence each representing one section_single_configuration_calculation section.", "dtypeStr": "i", "kindStr": "type_dimension", "name": "number_of_conserved_quantity_evaluations_in_sequence", @@ -1866,8 +2047,9 @@ "superNames": [ "section_frame_sequence" ] - }, { - "description": "Number of $l,m$ combinations for which projected density of states (DOS) dos_values_lm are given.", + }, + { + "description": "Gives the number of $l$, $m$ combinations for the given projected density of states (DOS) in dos_values and dos_values_lm.", "dtypeStr": "i", "kindStr": "type_dimension", "name": "number_of_dos_lms", @@ -1875,8 +2057,9 @@ "superNames": [ "section_dos" ] - }, { - "description": "Number of energy values for the density of states (DOS).", + }, + { + "description": "Gives the number of energy values for the density of states (DOS), see dos_energies.", "dtypeStr": "i", "kindStr": "type_dimension", "name": "number_of_dos_values", @@ -1884,26 +2067,29 @@ "superNames": [ "section_dos" ] - }, { - "description": "Number of kpoints. These should be the one really calculated (i.e. the irreducible k points if simmetry is used)", + }, + { + "description": "Gives the number of eigenvalues, see eigenvalues_values.", "dtypeStr": "i", "kindStr": "type_dimension", - "name": "number_of_eigenvalues_kpoints", + "name": "number_of_eigenvalues", "shape": [], "superNames": [ "section_eigenvalues" ] - }, { - "description": "Number of eigenvalues.", + }, + { + "description": "Gives the number of $k$ points, see eigenvalues_kpoints. $k$ points are calculated within a run and are irreducible if a symmetry is used.", "dtypeStr": "i", "kindStr": "type_dimension", - "name": "number_of_eigenvalues", + "name": "number_of_eigenvalues_kpoints", "shape": [], "superNames": [ "section_eigenvalues" ] - }, { - "description": "Dimension of the user-defined quantity defined by frame_sequence_user_quantity_name and monitored in a 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), monitored along a sequence of frames. This section bundles other quantities that are monitored along a sequence of frames.", + }, + { + "description": "Gives the number of user-defined quantity defined by frame_sequence_user_quantity_name and monitored in a sequence of frames. A sequence is a trajectory, which can have number_of_frames_in_sequence each representing one section_single_configuration_calculation section.\n\nDedicated metadata monitored along a sequence of frames 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](frame_sequence_kinetic_energy and frame_sequence_potential_energy)), the instantaneous temperature (frame_sequence_temperature) and the pressure (frame_sequence_pressure).", "dtypeStr": "i", "kindStr": "type_dimension", "name": "number_of_frame_sequence_user_quantity_components", @@ -1911,8 +2097,9 @@ "superNames": [ "section_frame_sequence_user_quantity" ] - }, { - "description": "The number of frames in this sequence (i.e., trajectory, a frame is one section_single_configuration_calculation).", + }, + { + "description": "Gives the number of frames in a sequence. A sequence is a trajectory, which can have number_of_frames_in_sequence each representing one section_single_configuration_calculation section.", "dtypeStr": "i", "kindStr": "type_dimension", "name": "number_of_frames_in_sequence", @@ -1920,8 +2107,9 @@ "superNames": [ "section_frame_sequence" ] - }, { - "description": "The number of different contractions (i.e. resulting basis functions) in a section_gaussian_basis_group", + }, + { + "description": "Gives the number of different contractions, i.e. resulting basis functions in a section_gaussian_basis_group section.", "dtypeStr": "i", "kindStr": "type_dimension", "name": "number_of_gaussian_basis_group_contractions", @@ -1929,8 +2117,9 @@ "superNames": [ "section_gaussian_basis_group" ] - }, { - "description": "The number of different gaussian exponents in a section_gaussian_basis_group", + }, + { + "description": "Gives the number of different Gaussian exponents in a section_gaussian_basis_group section.", "dtypeStr": "i", "kindStr": "type_dimension", "name": "number_of_gaussian_basis_group_exponents", @@ -1938,8 +2127,9 @@ "superNames": [ "section_gaussian_basis_group" ] - }, { - "description": "Number of $k$ points in the segment of the band structure.", + }, + { + "description": "Gives the number of $k$ points in the segment of the band structure, see section_k_band_segment.", "dtypeStr": "i", "kindStr": "type_dimension", "name": "number_of_k_points_per_segment", @@ -1947,8 +2137,9 @@ "superNames": [ "section_k_band_segment" ] - }, { - "description": "Number of different *kinds* of radial basis functions in this section_basis_set_atom_centered. Specifically, basis functions with the same $n$ and $l$ quantum numbers are grouped in sets. Each set counts as one *kind*.", + }, + { + "description": "Gives the number of different *kinds* of radial basis functions in the section_basis_set_atom_centered section. Specifically, basis functions with the same $n$ and $l$ quantum numbers are grouped in sets. Each set counts as one *kind*.", "dtypeStr": "i", "kindStr": "type_dimension", "name": "number_of_kinds_in_basis_set_atom_centered", @@ -1956,8 +2147,9 @@ "superNames": [ "section_basis_set_atom_centered" ] - }, { - "description": "The number of kinetic energy evaluations in this sequence (i.e., trajectory, a frame is one section_single_configuration_calculation), most likely equal to number_of_frames_in_sequence.", + }, + { + "description": "Gives the number of kinetic energy evaluations in this sequence of frames, see frame_sequence_kinetic_energy.", "dtypeStr": "i", "kindStr": "type_dimension", "name": "number_of_kinetic_energies_in_sequence", @@ -1965,8 +2157,9 @@ "superNames": [ "section_frame_sequence" ] - }, { - "description": "Number of $l,m$ combinations for which atom projected density of states (DOS) are given.", + }, + { + "description": "Gives the number of $l$, $m$ combinations for the atom projected density of states (DOS) defined in section_atom_projected_dos.", "dtypeStr": "i", "kindStr": "type_dimension", "name": "number_of_lm_atom_projected_dos", @@ -1974,8 +2167,9 @@ "superNames": [ "section_atom_projected_dos" ] - }, { - "description": "Number of $l,m$ combinations for which atomic multipoles are given.", + }, + { + "description": "Gives the number of $l$, $m$ combinations for atomic multipoles atomic_multipole_lm.", "dtypeStr": "i", "kindStr": "type_dimension", "name": "number_of_lm_atomic_multipoles", @@ -1983,8 +2177,9 @@ "superNames": [ "section_atomic_multipoles" ] - }, { - "description": "Number of $l,m$ combinations for which species-projected density of states (DOS) are given.", + }, + { + "description": "Gives the number of $l$, $m$ combinations for the species-projected density of states (DOS) defined in section_species_projected_dos.", "dtypeStr": "i", "kindStr": "type_dimension", "name": "number_of_lm_species_projected_dos", @@ -1992,8 +2187,9 @@ "superNames": [ "section_species_projected_dos" ] - }, { - "description": "Number of eigenvalues.", + }, + { + "description": "Gives the number of normalized eigenvalues in a band segment, see\nband_energies_normalized.", "dtypeStr": "i", "kindStr": "type_dimension", "name": "number_of_normalized_band_segment_eigenvalues", @@ -2001,8 +2197,9 @@ "superNames": [ "section_eigenvalues" ] - }, { - "description": "Number of $k$ points in the segment of the normalized band structure.", + }, + { + "description": "Gives the number of $k$ points in the segment of the normalized band structure (see section_k_band_segment_normalized).", "dtypeStr": "i", "kindStr": "type_dimension", "name": "number_of_normalized_k_points_per_segment", @@ -2010,8 +2207,9 @@ "superNames": [ "section_k_band_segment_normalized" ] - }, { - "description": "The number of potential energies evaluation in this sequence (i.e., trajectory, a frame is one section_single_configuration_calculation), most likely equal to number_of_frames_in_sequence.", + }, + { + "description": "Gives the number of potential energies evaluation in this sequence. A sequence is a trajectory, which can have number_of_frames_in_sequence each representing one section_single_configuration_calculation section.", "dtypeStr": "i", "kindStr": "type_dimension", "name": "number_of_potential_energies_in_sequence", @@ -2019,8 +2217,9 @@ "superNames": [ "section_frame_sequence" ] - }, { - "description": "The number of pressure evaluations in this sequence (i.e., trajectory, a frame is one section_single_configuration_calculation), most likely equal to number_of_frames_in_sequence.", + }, + { + "description": "Gives the number of pressure evaluations in this sequence. A sequence is a trajectory, which can have number_of_frames_in_sequence each representing one section_single_configuration_calculation section.", "dtypeStr": "i", "kindStr": "type_dimension", "name": "number_of_pressure_evaluations_in_sequence", @@ -2028,8 +2227,9 @@ "superNames": [ "section_frame_sequence" ] - }, { - "description": "Number of performed self-consistent field (SCF) iterations at DFT level.", + }, + { + "description": "Gives the number of performed self-consistent field (SCF) iterations at a specfied level of theory.", "dtypeStr": "i", "kindStr": "type_dimension", "name": "number_of_scf_iterations", @@ -2038,26 +2238,29 @@ "superNames": [ "scf_info" ] - }, { - "description": "Number of energy values for the species-projected density of states (DOS).", + }, + { + "description": "Gives the number of species for the species-projected density of states (DOS) defined in section_species_projected_dos.", "dtypeStr": "i", "kindStr": "type_dimension", - "name": "number_of_species_projected_dos_values", + "name": "number_of_species", "shape": [], "superNames": [ "section_species_projected_dos" ] - }, { - "description": "Number of species for the species-projected density of states (DOS).", + }, + { + "description": "Gives the number of energy values for the species-projected density of states (DOS) defined in section_species_projected_dos.", "dtypeStr": "i", "kindStr": "type_dimension", - "name": "number_of_species", + "name": "number_of_species_projected_dos_values", "shape": [], "superNames": [ "section_species_projected_dos" ] - }, { - "description": "Number of spin channels.", + }, + { + "description": "Gives the number of spin channels, see section_method.", "dtypeStr": "i", "kindStr": "type_dimension", "name": "number_of_spin_channels", @@ -2065,8 +2268,9 @@ "superNames": [ "section_method" ] - }, { - "description": "The number of temperatures in this sequence (i.e., trajectory, a frame is one section_single_configuration_calculation), most likely equal to number_of_frames_in_sequence.", + }, + { + "description": "Gives the number of temperature frames (frame_sequence_temperature) used in the section_frame_sequence. A sequence is a trajectory, which can have number_of_frames_in_sequence each representing one section_single_configuration_calculation section.", "dtypeStr": "i", "kindStr": "type_dimension", "name": "number_of_temperatures_in_sequence", @@ -2074,8 +2278,9 @@ "superNames": [ "section_frame_sequence" ] - }, { - "description": "Number of thermal properties values.", + }, + { + "description": "Gives the number of thermal properties values available in section_thermodynamical_properties.", "dtypeStr": "i", "kindStr": "type_dimension", "name": "number_of_thermodynamical_property_values", @@ -2083,8 +2288,9 @@ "superNames": [ "section_thermodynamical_properties" ] - }, { - "description": "The number of evaluations of this user defined quantity in this sequence (i.e., trajectory, a frame is one section_single_configuration_calculation), most likely equal to number_of_frames_in_sequence.", + }, + { + "description": "Gives the number of user defined quantity evaluations along a sequence of frame_sequence_user_quantity frames. A sequence is a trajectory, which can have number_of_frames_in_sequence each representing one section_single_configuration_calculation section.", "dtypeStr": "i", "kindStr": "type_dimension", "name": "number_of_user_quantity_evaluations_in_sequence", @@ -2092,8 +2298,9 @@ "superNames": [ "section_frame_sequence_user_quantity" ] - }, { - "description": "Information on the parallelization of the program.", + }, + { + "description": "Contains information on the parallelization of the program, i.e. which parallel programming language was used and its version, how many cores had been working on the calculation and the flags and parameters needed to run the parallelization of the code.", "kindStr": "type_abstract_document_content", "name": "parallelization_info", "repeats": false, @@ -2101,8 +2308,18 @@ "superNames": [ "accessory_info" ] - }, { - "description": "A debugging message of the parsing program, associated with a *single configuration calculation* (see section_single_configuration_calculation).", + }, + { + "description": "This field is used for debugging messages of the parsing program.", + "dtypeStr": "C", + "kindStr": "type_abstract_document_content", + "name": "parsing_message_debug", + "repeats": true, + "shape": [], + "superNames": [] + }, + { + "description": "This field is used for debugging messages of the parsing program associated with a run, see section_run.", "dtypeStr": "C", "name": "parsing_message_debug_evaluation", "repeats": true, @@ -2111,8 +2328,9 @@ "parsing_message_debug", "section_single_configuration_calculation" ] - }, { - "description": "A debugging message of the parsing program, associated with a run.", + }, + { + "description": "This field is used for debugging messages of the parsing program associated with a single configuration calculation, see section_single_configuration_calculation.", "dtypeStr": "C", "name": "parsing_message_debug_run", "repeats": true, @@ -2121,16 +2339,20 @@ "section_run", "parsing_message_debug" ] - }, { - "description": "A debugging message of the parsing program.", + }, + { + "description": "This field is used for error messages of the parsing program.", "dtypeStr": "C", "kindStr": "type_abstract_document_content", - "name": "parsing_message_debug", + "name": "parsing_message_error", "repeats": true, "shape": [], - "superNames": [] - }, { - "description": "An error message of the parsing program, associated with a run.", + "superNames": [ + "parsing_message_warning" + ] + }, + { + "description": "This field is used for error messages of the parsing program associated with a run, see section_run.", "dtypeStr": "C", "name": "parsing_message_error_run", "repeats": true, @@ -2139,8 +2361,9 @@ "section_run", "parsing_message_error" ] - }, { - "description": "An error message of the parsing program, associated with a *single configuration calculation* (see section_single_configuration_calculation).", + }, + { + "description": "This field is used for error messages of the parsing program associated with a single configuration calculation, see section_single_configuration_calculation.", "dtypeStr": "C", "name": "parsing_message_error_single_configuration", "repeats": true, @@ -2149,18 +2372,20 @@ "parsing_message_error", "section_single_configuration_calculation" ] - }, { - "description": "An error message of the parsing program.", + }, + { + "description": "This field is used for info messages of the parsing program.", "dtypeStr": "C", "kindStr": "type_abstract_document_content", - "name": "parsing_message_error", + "name": "parsing_message_info", "repeats": true, "shape": [], "superNames": [ - "parsing_message_warning" + "parsing_message_debug" ] - }, { - "description": "An information message of the parsing program, associated with a run.", + }, + { + "description": "This field is used for info messages of the parsing program associated with a run, see section_run.", "dtypeStr": "C", "name": "parsing_message_info_run", "repeats": true, @@ -2169,8 +2394,9 @@ "section_run", "parsing_message_info" ] - }, { - "description": "An information message of the parsing program, associated with a *single configuration calculation* (see section_single_configuration_calculation).", + }, + { + "description": "This field is used for info messages of the parsing program associated with a single configuration calculation, see section_single_configuration_calculation.", "dtypeStr": "C", "name": "parsing_message_info_single_configuration", "repeats": true, @@ -2179,18 +2405,20 @@ "parsing_message_info", "section_single_configuration_calculation" ] - }, { - "description": "An information message of the parsing program.", + }, + { + "description": "This field is used for warning messages of the parsing program.", "dtypeStr": "C", "kindStr": "type_abstract_document_content", - "name": "parsing_message_info", + "name": "parsing_message_warning", "repeats": true, "shape": [], "superNames": [ - "parsing_message_debug" + "parsing_message_info" ] - }, { - "description": "A warning message of the parsing program.", + }, + { + "description": "This field is used for warning messages of the parsing program associated with a run, see section_run.", "dtypeStr": "C", "name": "parsing_message_warning_evaluation", "repeats": true, @@ -2199,8 +2427,9 @@ "parsing_message_warning", "section_single_configuration_calculation" ] - }, { - "description": "A warning message of the parsing program, associated with a run.", + }, + { + "description": "This field is used for warning messages of the parsing program associated with a run, see section_run.", "dtypeStr": "C", "name": "parsing_message_warning_run", "repeats": true, @@ -2209,18 +2438,9 @@ "section_run", "parsing_message_warning" ] - }, { - "description": "A warning message of the parsing program.", - "dtypeStr": "C", - "kindStr": "type_abstract_document_content", - "name": "parsing_message_warning", - "repeats": true, - "shape": [], - "superNames": [ - "parsing_message_info" - ] - }, { - "description": "Reference from the present sequence of frames (i.e., trajectory; a frame is one section_single_configuration_calculation), to the previous sequence. If not given, a start from an initial configuration is assumed.", + }, + { + "description": "Contains a reference to the previous sequence. A sequence is a trajectory, which can have number_of_frames_in_sequence each representing one section_single_configuration_calculation section. If not given, a start from an initial configuration is assumed.", "dtypeStr": "r", "name": "previous_sequence_ref", "referencedSections": [ @@ -2230,16 +2450,18 @@ "superNames": [ "section_frame_sequence" ] - }, { - "description": "Type of basis set used by the program to represent the wavefunctions, valid values are given in the [basis set type wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/program-basis-set-type).", + }, + { + "description": "The type of basis set used by the program to represent wave functions.\n\nValid values are:\n\n * Numeric AOs\n * Gaussians\n * (L)APW+lo\n * Plane waves\n * Real-space grid\n * Local-orbital minimum-basis", "dtypeStr": "C", "name": "program_basis_set_type", "shape": [], "superNames": [ "section_run" ] - }, { - "description": "Program compilation date and time as seconds from unix epoch (00:00:00 UTC on 1 January 1970) in seconds. Default to GMT timezone for date and times without timezone.", + }, + { + "description": "Contains the program compilation date and time from *Unix epoch* (00:00:00 UTC on 1 January 1970) in seconds. For date and times without a timezone, the default timezone GMT is used.", "dtypeStr": "f", "name": "program_compilation_datetime", "repeats": false, @@ -2248,8 +2470,9 @@ "program_info" ], "units": "s" - }, { - "description": "Host on which the program was compiled.", + }, + { + "description": "Specifies the host on which the program was compiled.", "dtypeStr": "C", "name": "program_compilation_host", "repeats": false, @@ -2257,8 +2480,9 @@ "superNames": [ "program_info" ] - }, { - "description": "Information on the program that generated the data.", + }, + { + "description": "Contains information on the program that generated the data, i.e. the program_name, program_version, program_compilation_host and program_compilation_datetime as direct children of this field.", "kindStr": "type_abstract_document_content", "name": "program_info", "repeats": false, @@ -2267,16 +2491,18 @@ "accessory_info", "section_run" ] - }, { - "description": "Name of the program that generated the data.", + }, + { + "description": "Specifies the name of the program that generated the data.", "dtypeStr": "C", "name": "program_name", "shape": [], "superNames": [ "program_info" ] - }, { - "description": "Version of the program that was used. Should contain either the official version name or the referenze hashtag of a git repository as well as the location of the repository.", + }, + { + "description": "Specifies the version of the program that was used. This should be the version number of an official release, the version tag or a commit id as well as the location of the repository.", "dtypeStr": "C", "name": "program_version", "repeats": false, @@ -2284,24 +2510,27 @@ "superNames": [ "program_info" ] - }, { - "description": "Short string describing the relativistic treatment used for the calculation of the final energy and related quantities. No relativistic treatment, if skipped or empty. Relativistic treatment strings are described on the [relativity\\_method wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/relativity-method).", + }, + { + "description": "Describes the relativistic treatment used for the calculation of the final energy and related quantities. If skipped or empty, no relativistic treatment is applied.\n\nThe following relativistic treatments are available:\n\n| String | Description |\n| ------------------------------ | --------------------------------- |\n| `\"\"` | No special treatment |\n| `\"pseudo_scalar_relativistic\"` | Scalar relativistic corrections through pseudo potential fitting |\n| `\"scalar_relativistic\"` | Scalar relativistic corrections |\n| `\"atomic_ZORA\"` | Scalar Zeroth-Order Regular Approximation to the Dirac equation, scaled using on-site free-atom potentials, as described in: *J.H. van Lenthe et al.*, Chem. Phys. Lett. **328**, 107 (2000) DOI: [10.1016/S0009-2614(00)00832-0](https://dx.doi.org/10.1016/S0009-2614(00)00832-0). |\n| `\"scaled_ZORA\"` | Scaled version of scalar Zeroth-Order Regular Approximation to the Dirac equation, as explained in: *E. van Lenthe et al.*, J. Chem. Phys. **101**, 9783 (1994) DOI: [10.1063/1.467943](https://dx.doi.org/10.1063/1.467943). |\n| `\"4_component_relativistic\"` | Full 4 component Dirac equation", "dtypeStr": "C", "name": "relativity_method", "shape": [], "superNames": [ "settings_relativity" ] - }, { - "description": "True, if this run was terminated properly. If false, the run might have been killed or ended with an error.", + }, + { + "description": "Indicates whether this run terminated properly (true), or if it was killed or exited with an error code unequal to zero (false).", "dtypeStr": "b", "name": "run_clean_end", "shape": [], "superNames": [ "section_run" ] - }, { - "description": "Host(s) that performed this simulation. This is a JSON dictionary that contains program-dependent information on how the host was used. Useful for debugging purposes.", + }, + { + "description": "An associative list of host(s) that performed this simulation. This is an associative list that contains program-dependent information (*key*) on how the host was used (*value*). Useful for debugging purposes.", "dtypeStr": "D", "name": "run_hosts", "repeats": false, @@ -2310,24 +2539,27 @@ "parallelization_info", "section_run" ] - }, { - "description": "Type of method used to do the sampling. Allowed values are listed in the [sampling_method wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/sampling-method).", + }, + { + "description": "Type of method used to do the sampling.\n\nAllowed values are:\n\n| Sampling method | Description |\n| ------------------------------ | -------------------------------- |\n| `\"geometry_optimization\"` | Geometry optimization |\n| `\"molecular_dynamics\"` | Molecular dynamics |\n| `\"montecarlo\"` | (Metropolis) Monte Carlo |\n| `\"steered_molecular_dynamics\"` | Steered molecular dynamics (with time dependent external forces) |\n| `\"meta_dynamics\"` | Biased molecular dynamics with history-dependent Hamiltonian |\n| `\"wang_landau_montecarlo\"` | Monte Carlo according to the Wang-Landau formulation. |\n| `\"blue_moon\"` | Blue Moon sampling |\n| `\"langevin_dynamics\"` | Langevin dynamics |\n| `\"taylor_expansion\"` | Taylor expansion of the potential energy surface |", "dtypeStr": "C", "name": "sampling_method", "shape": [], "superNames": [ "section_sampling_method" ] - }, { - "description": "Order upto which the potential energy surface was expanded to in a taylor expansion", + }, + { + "description": "Order up to which the potential energy surface was expanded in a Taylor series (see sampling_method).", "dtypeStr": "i", "name": "sampling_method_expansion_order", "shape": [], "superNames": [ "section_sampling_method" ] - }, { - "description": "The matrix that tranforms the unitcell into the suprecell in which the actual calculation is performed", + }, + { + "description": "Specifies the matrix that transforms the unit-cell into the super-cell in which the actual calculation is performed.", "dtypeStr": "i", "name": "SC_matrix", "shape": [ @@ -2337,8 +2569,9 @@ "superNames": [ "section_system" ] - }, { - "description": "Information on the self-consistent field (SCF) procedure.", + }, + { + "description": "Contains information on the self-consistent field (SCF) procedure, i.e. the number of SCF iterations (number_of_scf_iterations) or a section_scf_iteration section with detailed information on the SCF procedure of specified quantities.", "kindStr": "type_abstract_document_content", "name": "scf_info", "repeats": true, @@ -2346,16 +2579,18 @@ "superNames": [ "section_single_configuration_calculation" ] - }, { - "description": "Maximum allowed number of self-consistent field (SCF) iterations.", + }, + { + "description": "Specifies the maximum number of allowed self-consistent field (SCF) iterations in a calculation run, see section_run.", "dtypeStr": "f", "name": "scf_max_iteration", "shape": [], "superNames": [ "settings_scf" ] - }, { - "description": "Threshold for the energy_total_scf_iteration change between two subsequent self-consistent field (SCF) iterations. The SCF is considered converged when the total-energy change between two SCF cycles is below the threshold (possibly in combination with other criteria)", + }, + { + "description": "Specifies the threshold for the energy_total_scf_iteration change between two subsequent self-consistent field (SCF) iterations. The SCF is considered converged when the total-energy change between two SCF cycles is below the threshold (possibly in combination with other criteria).", "dtypeStr": "f", "name": "scf_threshold_energy_change", "shape": [], @@ -2363,177 +2598,201 @@ "settings_scf" ], "units": "J" - }, { - "description": "Section collecting the information on a atom projected density of states (DOS) evaluation.", + }, + { + "description": "Section collecting the information on an atom projected density of states (DOS) evaluation.", "kindStr": "type_section", "name": "section_atom_projected_dos", "repeats": true, "superNames": [ "section_single_configuration_calculation" ] - }, { - "description": "Section describing multipoles (charges, dipoles,...) for each atom.", + }, + { + "description": "Section describing multipoles (charges/monopoles, dipoles, quadrupoles, ...) for each atom.", "kindStr": "type_section", "name": "section_atomic_multipoles", "superNames": [ "section_single_configuration_calculation" ] - }, { - "description": "This section contains the description of the basis functions (at least one function) contained in the (atom-centered) basis set that is being defined in this section_basis_set_atom_centered.", + }, + { + "description": "This section contains the description of the basis functions (at least one function) of the (atom-centered) basis set defined in section_basis_set_atom_centered.", "kindStr": "type_section", "name": "section_basis_functions_atom_centered", "superNames": [ "section_basis_set_atom_centered" ] - }, { - "description": "Section describing an atom-centered basis set. The main contained information is a short, non unique but human-interpretable, name for identifying the basis set ( basis_set_atom_centered_short_name ), a longer, unique name ( basis_set_atom_centered_unique_name ), the atomic number of the atomic species the basis set is meant for (basis_set_atom_number), and the list of actual basis functions in section_basis_functions_atom_centered.", + }, + { + "description": "This section contains references to *all* basis sets used in this section_single_configuration_calculation. More than one basis set instance per *single configuration calculation* (see section_single_configuration_calculation) may be needed. This is true for example, for codes that implement adaptive basis sets along the self-consistent field (SCF) convergence (e.g., exciting). In such cases, there is a section_basis_set instance per SCF iteration, if necessary. Another example is having a basis set for wavefunctions, a different one for the density, an auxiliary basis set for resolution of identity (RI), etc.\n\nSupported are the two broad classes of basis sets: *atom-centered* (e.g., Gaussian-type, numerical atomic orbitals) and *cell-dependent* (like plane waves or real-space grids, so named because they are typically used for periodic-system calculations and dependent to the simulated cell as a whole).\n\nBasis sets used in this section_single_configuration_calculation, belonging to either class, are defined in the dedicated section: [section_basis_set_cell_dependent ](section_basis_set_cell_dependent) or section_basis_set_atom_centered. The correspondence between the basis sets listed in this section and the definition given in the dedicated sessions is given by the two concrete metadata: mapping_section_basis_set_cell_dependent and mapping_section_basis_set_atom_centered. The latter metadata is a list that connects each atom in the system with its basis set, where the same basis set can be assigned to more than one atom.", "kindStr": "type_section", - "name": "section_basis_set_atom_centered", + "name": "section_basis_set", "superNames": [ - "basis_set_description" + "section_single_configuration_calculation" ] - }, { - "description": "Section describing a cell-dependent (atom-independent) basis set, e.g., planewaves. The contained information is the type of basis set (in basis_set_cell_dependent_kind), its parameters (e.g., for planewaves in basis_set_planewave_cutoff), and a name that identifies the actually used basi set (a string combining the type and the parameter(s), stored in basis_set_cell_dependent_name).", + }, + { + "description": "This section describes the atom-centered basis set. The main contained information is a short, non unique but human-interpretable, name for identifying the basis set (basis_set_atom_centered_short_name), a longer, unique name (basis_set_atom_centered_unique_name), the atomic number of the atomic species the basis set is meant for (basis_set_atom_number), and a list of actual basis functions in the section_basis_functions_atom_centered section.", "kindStr": "type_section", - "name": "section_basis_set_cell_dependent", + "name": "section_basis_set_atom_centered", "superNames": [ "basis_set_description" ] - }, { - "description": "This section contains references to *all* basis sets used in this section_single_configuration_calculation. More than one basis set instance per *single configuration calculation* (see section_single_configuration_calculation) may be needed, for example, for codes that implement adaptive basis sets along the self-consistent field (SCF) convergence (e.g., exciting). In such cases, there is a section_basis_set instance per SCF iteration, if necessary. Another example is having a basis set for wavefunctions, a differet one for the density, an auxiliary basis set for resolution of identity (RI), etc. Supported are the two broad classes of basis sets: atom-centered (e.g., gaussian-type, numerical atomic orbitals) and cell-dependent (like planewaves or real-space grids, so named because they are typically used for periodic-system calculations and dependent to the simulated cell as a whole). Basis sets used in this section_single_configuration_calculation, belonging to either class, are defined in the dedicated section: section_basis_set_cell_dependent or section_basis_set_atom_centered. The correspondence between the basis sets listed in this section and the definition given in the dedicated sessions is given by the two concrete metadata: mapping_section_basis_set_cell_dependent and mapping_section_basis_set_atom_centered. The latter metadata is an array that connects each atom in the system with its basis set (of course, the same basis set can be assigned to more than one atom)", + }, + { + "description": "Section describing a cell-dependent (atom-independent) basis set, e.g. plane waves. The contained information is the type of basis set (in basis_set_cell_dependent_kind), its parameters (e.g., for plane waves in basis_set_planewave_cutoff), and a name that identifies the actually used basis set (a string combining the type and the parameter(s), stored in basis_set_cell_dependent_name).", "kindStr": "type_section", - "name": "section_basis_set", + "name": "section_basis_set_cell_dependent", "superNames": [ - "section_single_configuration_calculation" + "basis_set_description" ] - }, { - "description": "Section that describes the relationship between different section_single_configuration_calculation. 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 kind of relationship between the calculation defined in this section and the referenced one is described by calculation_to_calculation_kind. The referenced section_single_configuration_calculation is identified via calculation_to_calculation_ref (typically used for a section_single_configuration_calculation in the same section_run) or calculation_to_calculation_external_url.", + }, + { + "description": "Section that describes the relationship between different section_single_configuration_calculation sections.\n\nFor 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).\n\nThe kind of relationship between the calculation defined in this section and the referenced one is described by calculation_to_calculation_kind. The referenced section_single_configuration_calculation is identified via calculation_to_calculation_ref (typically used for a section_single_configuration_calculation in the same section_run) or calculation_to_calculation_external_url.", "kindStr": "type_section", "name": "section_calculation_to_calculation_refs", "superNames": [ "section_single_configuration_calculation" ] - }, { - "description": "Section collecting the information on a (electronic-energy) density of states (DOS) evaluation.", + }, + { + "description": "Section collecting information of a (electronic-energy) density of states (DOS) evaluation.", "kindStr": "type_section", "name": "section_dos", "repeats": true, "superNames": [ "section_single_configuration_calculation" ] - }, { - "description": "Section containing (electronic-energy) eigenvalues for one spin channel. If, for example, the eigenvalues of the Kohn-Sham operator are to be stored, a string identifying this kind of eigenvalues is put in eigenvalues_kind (see the [eigenvalues\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/eigenvalues-kind for the allowed strings), the coordinates of the $k$-points at which the eigenvalues were evaluated is stored in eigenvalues_kpoints, and the energy values of the eigenstates and their occupation is stored in eigenvalues_values and eigenvalues_occupation , respectively.", + }, + { + "description": "Section containing (electronic-energy) eigenvalues for one spin channel. If, for example, the eigenvalues of the Kohn-Sham operator are to be stored, a string identifying this kind of eigenvalues is put in eigenvalues_kind, the coordinates of the $k$-points at which the eigenvalues are evaluated is stored in eigenvalues_kpoints, and the energy values of the eigenstates and their occupation is stored in eigenvalues_values and eigenvalues_occupation, respectively.", "kindStr": "type_section", "name": "section_eigenvalues", "superNames": [ "section_single_configuration_calculation" ] - }, { - "description": "Section describing a code-independent total energy, obtained by subtracting some reference energy calculated with the same code, created to allow for comparisons 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).", + }, + { + "description": "Section describing a code-independent total energy obtained by subtracting some reference energy calculated with the same code. It contains the type in energy_code_independent_kind and the computed code-independent total energy in energy_code_independent_value. The computed energy allows for comparisons among different codes and numerical settings.", "kindStr": "type_section", "name": "section_energy_code_independent", "superNames": [ "section_single_configuration_calculation" ] - }, { - "description": "Section containing a van der Waals energy value energy_van_der_Waals_value, of type van_der_Waals_kind. This is used when more than one van der Waals methods are applied in the same *single configuration calculation* (see section_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.", + }, + { + "description": "Section containing the Van der Waals energy value (energy_van_der_Waals_value) of type van_der_Waals_kind. This is used when more than one Van der Waals methods are applied in the same *single configuration calculation*, see section_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 is defined in settings_van_der_Waals.", "kindStr": "type_section", "name": "section_energy_van_der_Waals", "repeats": true, "superNames": [ "section_single_configuration_calculation" ] - }, { - "description": "Section collecting some user-defined quantities evaluated along a sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation).", + }, + { + "description": "Section containing a sequence of frames, i.e. a trajectory which can have number_of_frames_in_sequence each representing one section_single_configuration_calculation section evaluated with a sampling method (e.g, molecular dynamics, Monte Carlo, geometry optimization). The sampling method might be a subset of the whole trajectory.\n\nInformation on the method used for the sampling can be found in the section_sampling_method section and information of each frame of the sequence are found in the section_single_configuration_calculation section.", "kindStr": "type_section", - "name": "section_frame_sequence_user_quantity", + "name": "section_frame_sequence", "superNames": [ - "section_frame_sequence" + "section_run" ] - }, { - "description": "Section containing a sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation), evaluated with a sampling method (e.g, molecular dynamics, Monte Carlo, geometry optimization); this might be a subset of the whole trajectory. Information on the method used for the sampling are in a section_sampling_method and information of each frame of the sequence are in a section_single_configuration_calculation.", + }, + { + "description": "Section collecting some user-defined quantities evaluated along a sequence of frame.", "kindStr": "type_section", - "name": "section_frame_sequence", + "name": "section_frame_sequence_user_quantity", "superNames": [ - "section_run" + "section_frame_sequence" ] - }, { - "description": "Describes a group of gaussian contractions. Grouping allows one to calculate the primitive gaussian integrals once for several different linear combinations of them. This defines basis functions with radial part $f_i(r) = r^{l_i} \\sum_{j} c_{i j} A(l_i, \\alpha_j) exp(-\\alpha_j r^2)$ where $A(l_i, \\alpha_j)$ is a the normalization coefficient for primitive gaussians, $\\alpha_j$ is defined in gaussian_basis_group_exponents, $l_i$ in gaussian_basis_group_ls, and $c_{i j}$ in gaussian_basis_group_contractions, whereas the radial part is given by the spherical harmonics $Y_{l m}$. This sections is defined only if the original basis function was using gaussians, and the sequence of radial functions $f_i$ across all section_gaussian_basis_group in section_basis_set_atom_centered should match the one of basis_set_atom_centered_radial_functions", + }, + { + "description": "Section that describes a group of Gaussian contractions. Groups allow one to calculate the primitive Gaussian integrals once for several different linear combinations of them. This defines basis functions with radial part $f_i(r) = r^{l_i} \\\\sum_{j} c_{i j} A(l_i, \\\\alpha_j) exp(-\\\\alpha_j r^2)$ where $A(l_i, \\\\alpha_j)$ is a the normalization coefficient for primitive Gaussian basis functions. Here, $\\\\alpha_j$ is defined in gaussian_basis_group_exponents, $l_i$ is given in gaussian_basis_group_ls, and $c_{i j}$ is given in gaussian_basis_group_contractions, whereas the radial part is given by the spherical harmonics $Y_{l m}$.\n\nThis section is defined only if the original basis function uses Gaussian basis functions, and the sequence of radial functions $f_i$ across all section_gaussian_basis_group in section_basis_set_atom_centered should match the one of basis_set_atom_centered_radial_functions.", "kindStr": "type_section", "name": "section_gaussian_basis_group", "superNames": [ "section_basis_set_atom_centered" ] - }, { - "derived": true, - "description": "Section collecting the information on a normalized $k$-band (electronic band structure) evaluation. This section stores band structures along one-dimensional pathways in the $k$ (reciprocal) space, which are stored in section_k_band_segment. Eigenvalues calculated at the actual $k$-mesh used for energy_total evaluations, are dealt with in section_eigenvalues.", + }, + { + "description": "This section stores information on a $k$-band (electronic band structure) evaluation along one-dimensional pathways in the $k$ (reciprocal) space given in section_k_band_segment. Eigenvalues calculated at the actual $k$-mesh used for energy_total evaluations, can be found in the section_eigenvalues section.", "kindStr": "type_section", - "name": "section_k_band_normalized", + "name": "section_k_band", "repeats": true, "superNames": [ "section_single_configuration_calculation" ] - }, { + }, + { "derived": true, - "description": "Section collecting the information on a normalized $k$-band segment. This section stores band structures along a one-dimensional pathway in the $k$ (reciprocal) space. Eigenvalues calculated at the actual $k$-mesh used for energy_total evaluations, are dealt with in section_eigenvalues. The band structres are represented as third-order tensors: one dimension for the spin channels, one for the sequence of $k$ points for the segment (given in number_of_k_points_per_segment), and one for the sequence of eigenvalues at a given $k$ point. The values of the $k$ points in each segment are stored in band_k_points. The energies and occupation for each eigenstate, at each $k$ point, segment, and spin channel are stored in band_energies and band_occupations, respectively. The labels for the segment are specified in band_segm_labels.", + "description": "This section stores information on a normalized $k$-band (electronic band structure) evaluation along one-dimensional pathways in the $k$ (reciprocal) space given in section_k_band_segment. Eigenvalues calculated at the actual $k$-mesh used for energy_total evaluations, can be found in the section_eigenvalues section.", "kindStr": "type_section", - "name": "section_k_band_segment_normalized", + "name": "section_k_band_normalized", "repeats": true, "superNames": [ - "section_k_band_normalized" + "section_single_configuration_calculation" ] - }, { - "description": "Section collecting the information on a $k$-band segment. This section stores band structures along a one-dimensional pathway in the $k$ (reciprocal) space. Eigenvalues calculated at the actual $k$-mesh used for energy_total evaluations, are dealt with in section_eigenvalues. The band structres are represented as third-order tensors: one dimension for the spin channels, one for the sequence of $k$ points for the segment (given in number_of_k_points_per_segment), and one for the sequence of eigenvalues at a given $k$ point. The values of the $k$ points in each segment are stored in band_k_points. The energies and occupation for each eigenstate, at each $k$ point, segment, and spin channel are stored in band_energies and band_occupations, respectively. The labels for the segment are specified in band_segm_labels.", + }, + { + "description": "Section collecting the information on a $k$-band segment. This section stores band structures along a one-dimensional pathway in the $k$ (reciprocal) space.\n\nEigenvalues calculated at the actual $k$-mesh used for energy_total evaluations are defined in section_eigenvalues and the band structures are represented as third-order tensors: one dimension for the spin channels, one for the sequence of $k$ points for the segment (given in number_of_k_points_per_segment), and one for the sequence of eigenvalues at a given $k$ point. The values of the $k$ points in each segment are stored in band_k_points. The energies and occupation for each eigenstate, at each $k$ point, segment, and spin channel are stored in band_energies and band_occupations, respectively. The labels for the segment are specified in band_segm_labels.", "kindStr": "type_section", "name": "section_k_band_segment", "repeats": true, "superNames": [ "section_k_band" ] - }, { - "description": "Section collecting the information on a $k$-band (electronic band structure) evaluation. This section stores band structures along one-dimensional pathways in the $k$ (reciprocal) space, which are stored in section_k_band_segment. Eigenvalues calculated at the actual $k$-mesh used for energy_total evaluations, are dealt with in section_eigenvalues.", + }, + { + "derived": true, + "description": "Section collecting the information on a normalized $k$-band segment. This section stores band structures along a one-dimensional pathway in the $k$ (reciprocal) space.\n\nEigenvalues calculated at the actual $k$-mesh used for energy_total evaluations are defined in section_eigenvalues and the band structures are represented as third-order tensors: one dimension for the spin channels, one for the sequence of $k$ points for the segment (given in number_of_k_points_per_segment), and one for the sequence of eigenvalues at a given $k$ point. The values of the $k$ points in each segment are stored in band_k_points. The energies and occupation for each eigenstate, at each $k$ point, segment, and spin channel are stored in band_energies and band_occupations, respectively. The labels for the segment are specified in band_segm_labels.", "kindStr": "type_section", - "name": "section_k_band", + "name": "section_k_band_segment_normalized", "repeats": true, "superNames": [ - "section_single_configuration_calculation" + "section_k_band_normalized" + ] + }, + { + "description": "Section containing the various parameters that define the theory and the approximations (convergence, thresholds,...) to perform a *single configuration calculation*, see section_single_configuration_calculation.\n\n*NOTE*: This section does not contain settings for molecular dynamics, geometry optimization etc. See section frame_sequence for these other settings instead.", + "kindStr": "type_section", + "name": "section_method", + "superNames": [ + "section_run" ] - }, { - "description": "Every section_method_atom_kind contains method-related information about a kind of atom, and is identified by one or more strings stored in method_atom_kind_label. This categorisation into atom kinds is more flexible than just atomic species, because to different atoms of the same species different atom-centered basis sets or pseudopotentials may be assigned. So, if for instance two different oxygen atoms are assigned two different basis sets or pseudopotentials, we have two distinguish them into two different *kinds* of O atoms, by creating two distinct section_method_atom_kind.", + }, + { + "description": "Every section_method_atom_kind section contains method-related information about a kind of atom, and is identified by one or more strings stored in method_atom_kind_label.\n\nThis categorization into atom kinds is more flexible than just atomic species, because to different atoms of the same species different atom-centered basis sets or pseudo-potentials may be assigned. For instance, if two different oxygen atoms are assigned to different basis sets or pseudo-potentials, they have to distinguished into two different *kinds* of O atoms, by creating two distinct section_method_atom_kind sections.", "kindStr": "type_section", "name": "section_method_atom_kind", "superNames": [ "section_method" ] - }, { - "description": "Section that describes the relationship between different section_method. 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 kind of relationship between the method defined in this section and the referenced one is described by method_to_method_kind. The referenced section_method is identified via method_to_method_ref (typically used for a section_method in the same section_run) or method_to_method_external_url.", + }, + { + "description": "Section that describes the relationship between different section_method sections.\n\nFor 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).\n\nThe kind of relationship between the method defined in this section and the referenced one is described by method_to_method_kind. The referenced section section_method is identified via method_to_method_ref (typically used for a section_method section in the same section_run) or method_to_method_external_url.", "kindStr": "type_section", "name": "section_method_to_method_refs", "shape": [], "superNames": [ "section_method" ] - }, { - "description": "Section containing the various parameters that define the theory used and the approximations (convergence, thresholds,...) used to perform a *single configuration calculation* (see section_single_configuration_calculation). It does *not* contain the settings for e.g., molecular dynamics, geometry optimization (see section frame_sequence for these other settings).", - "kindStr": "type_section", - "name": "section_method", - "superNames": [ - "section_run" - ] - }, { - "description": "Every section_run represents a single call of a program. What exactly is contained in a run depends on the run type and the program.", + }, + { + "description": "Every section_run represents a single call of a program. What exactly is contained in a run depends on the run type (see for example section_method and section_single_configuration_calculation) and the program (see [program_info ](program_info)).", "kindStr": "type_section", "name": "section_run", "superNames": [] - }, { - "description": "Section containing the settings describing a (potential-energy surface) sampling method. The results and monitored quantities of such sampling are collected in a section_frame_sequence.", + }, + { + "description": "Section containing the settings describing a (potential-energy surface) sampling method.\n\nResults and monitored quantities of such sampling are collected in a sequence of frames, section_frame_sequence.", "kindStr": "type_section", "name": "section_sampling_method", "superNames": [ "section_run" ] - }, { - "description": "Every section_scf_iteration section represents a self-consistent field (SCF) iteration.", + }, + { + "description": "Every section_scf_iteration represents a self-consistent field (SCF) iteration, see scf_info, and gives detailed information on the SCF procedure of the specified quantities.", "kindStr": "type_section", "name": "section_scf_iteration", "repeats": true, @@ -2542,220 +2801,251 @@ "scf_info", "section_single_configuration_calculation" ] - }, { - "description": "Every section_single_configuration_calculation contains the values computed during a *single configuration calculation*, i.e., a calculation performed on a given configuration of the system (as defined in section_system) and a given computational method (e.g., exchange-correlation method, basis sets, as defined in section_method). The link between the current section_single_configuration_calculation and the related section_system and section_method is established by the values stored in single_configuration_calculation_to_system_ref and single_configuration_to_calculation_method_ref, respectively. The reason why information on the system configuration and computational method is stored separately is that several *single configuration calculations* can be performed on the same system configuration, viz. several system configurations can be evaluated with the same computational method. This storage strategy avoids redundancies.", + }, + { + "description": "Every section_single_configuration_calculation section contains the values computed during a *single configuration calculation*, i.e. a calculation performed on a given configuration of the system (as defined in section_system) and a given computational method (e.g., exchange-correlation method, basis sets, as defined in section_method).\n\nThe link between the current section_single_configuration_calculation and the related section_system and section_method sections is established by the values stored in single_configuration_calculation_to_system_ref and single_configuration_to_calculation_method_ref, respectively.\n\nThe reason why information on the system configuration and computational method is stored separately is that several *single configuration calculations* can be performed on the same system configuration, viz. several system configurations can be evaluated with the same computational method. This storage strategy avoids redundancies.", "kindStr": "type_section", "name": "section_single_configuration_calculation", "superNames": [ "section_run" ] - }, { - "description": "Section collecting the information on a species-projected density-of-states (DOS) evaluation.", + }, + { + "description": "Section collecting the information on a species-projected density of states (DOS) evaluation.", "kindStr": "type_section", "name": "section_species_projected_dos", "repeats": true, "superNames": [ "section_single_configuration_calculation" ] - }, { - "description": "Section collecting alternative values to stress_tensor that have been calculated.", + }, + { + "description": "Section collecting alternative values to stress_tensor that have been calculated.\n\nThis section allows the storage of multiple definitions and evaluated values of the stress tensor, while only one definition is used for, e.g., molecular dynamics or geometry optimization (if needed).", "kindStr": "type_section", "name": "section_stress_tensor", "superNames": [ "section_single_configuration_calculation" ] - }, { - "description": "Every section_system contains the properties required to describe the physical system simulated, e.g., the given atomic configuration, the definition of periodic cell (if present), external potentials.", + }, + { + "description": "Every section_system contains all needed properties required to describe the simulated physical system, e.g. the given atomic configuration, the definition of periodic cell (if present), the external potentials and other parameters.", "kindStr": "type_section", "name": "section_system", "superNames": [ "section_run" ] - }, { - "description": "Thermodynamical properties", + }, + { + "description": "Section that defines thermodynamical properties about the system in a section_frame_sequence.", "kindStr": "type_section", "name": "section_thermodynamical_properties", "superNames": [ "section_frame_sequence" ] - }, { - "description": "Section containing one of the exchange-correlation (XC) functionals that are combined to form the XC_functional used in the present section_method.", + }, + { + "description": "Section containing one of the exchange-correlation (XC) functionals for the present section_method that are combined to form the XC_functional.", "kindStr": "type_section", "name": "section_XC_functionals", "superNames": [ "settings_XC_functional" ] - }, { - "description": "Short string for the self-interaction correction (SIC) treatment used to calculate the final energy and related quantities. No special treatment if skipped or empty. Allowed values ofr this string are listed in the [self\\_interaction\\_correction\\_method wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/self-interaction-correction-method).", + }, + { + "description": "Contains the name for the self-interaction correction (SIC) treatment used to calculate the final energy and related quantities. If skipped or empty, no special correction is applied.\n\nThe following SIC methods are available:\n\n| SIC method | Description |\n| ------------------------- | -------------------------------- |\n| `\"\"` | No correction |\n| `\"SIC_AD\"` | The average density correction |\n| `\"SIC_SOSEX\"` | Second order screened exchange |\n| `\"SIC_EXPLICIT_ORBITALS\"` | (scaled) Perdew-Zunger correction explicitly on a set of orbitals |\n| `\"SIC_MAURI_SPZ\"` | (scaled) Perdew-Zunger expression on the spin density / doublet unpaired orbital |\n| `\"SIC_MAURI_US\"` | A (scaled) correction proposed by Mauri and co-workers on the spin density / doublet unpaired orbital |", "dtypeStr": "C", "name": "self_interaction_correction_method", "shape": [], "superNames": [ "settings_self_interaction_correction" ] - }, { - "description": "Parameters controlling the barostat.", + }, + { + "description": "Contains parameters controlling the barostat in a molecular dynamics calculation.", "kindStr": "type_abstract_document_content", "name": "settings_barostat", "superNames": [ "settings_molecular_dynamics" ] - }, { - "description": "Parameters for the Coupled-Cluster method.", + }, + { + "description": "Contains parameters for the coupled-cluster method (CC) in the post Hartree-Fock step.", "kindStr": "type_abstract_document_content", "name": "settings_coupled_cluster", "superNames": [ "settings_post_hartree_fock" ] - }, { - "description": "Parameters controlling the geometry optimization", + }, + { + "description": "Contains parameters controlling the geometry optimization.", "kindStr": "type_abstract_document_content", "name": "settings_geometry_optimization", "superNames": [ "section_sampling_method" ] - }, { - "description": "GW-method parameters.", + }, + { + "description": "Contains parameters for the GW-method in the post Hartree-Fock step, that expands the self-energy in terms of the single particle Green's function $G$ and the screened Coulomb interaction $W$.", "kindStr": "type_abstract_document_content", "name": "settings_GW", "superNames": [ "settings_post_hartree_fock" ] - }, { - "description": "Parameters controlling the MD integrator.", + }, + { + "description": "Contains parameters that control the molecular dynamics (MD) integrator.", "kindStr": "type_abstract_document_content", "name": "settings_integrator", "superNames": [ "settings_molecular_dynamics" ] - }, { - "description": "Parameters that control the $k$-point mesh.", + }, + { + "description": "Contains parameters that control the $k$-point mesh.", "kindStr": "type_abstract_document_content", "name": "settings_k_points", "superNames": [ "section_method" ] - }, { - "description": "Multi-configurational self-consistent-field method parameters.", + }, + { + "description": "Contains parameters for the multi-configurational self-consistent-field (MCSCF) method.", "kindStr": "type_abstract_document_content", "name": "settings_MCSCF", "superNames": [ "settings_post_hartree_fock" ] - }, { - "description": "Parameters controlling the metadynamics sampling.", + }, + { + "description": "Contains parameters that control the metadynamics sampling.", "kindStr": "type_abstract_document_content", "name": "settings_metadynamics", "superNames": [ "section_sampling_method" ] - }, { - "description": "Parameters controlling the MD sampling.", + }, + { + "description": "Contains parameters that control the molecular dynamics sampling.", "kindStr": "type_abstract_document_content", "name": "settings_molecular_dynamics", "superNames": [ "section_sampling_method" ] - }, { - "description": "Parameters for Møller–Plesset perturbation theory.", + }, + { + "description": "Contains parameters for M\u00f8ller\u2013Plesset perturbation theory.", "kindStr": "type_abstract_document_content", "name": "settings_moller_plesset_perturbation_theory", "superNames": [ "settings_post_hartree_fock" ] - }, { - "description": "Parameters controlling the Monte-Carlo sampling.", + }, + { + "description": "Contains parameters that control the Monte-Carlo sampling.", "kindStr": "type_abstract_document_content", "name": "settings_Monte_Carlo", "superNames": [ "section_sampling_method" ] - }, { - "description": "Parameters for the multireference single and double configuration interaction method.", + }, + { + "description": "Contains parameters for the multi-reference single and double configuration interaction method.", "kindStr": "type_abstract_document_content", "name": "settings_multi_reference", "superNames": [ "settings_post_hartree_fock" ] - }, { - "description": "Parameters for the post Fartree-Fock method.", + }, + { + "description": "Contains parameters for the post Hartree-Fock method.", "kindStr": "type_abstract_document_content", "name": "settings_post_hartree_fock", "superNames": [ "settings_XC" ] - }, { - "description": "Parameters and information connected with the relativistic treatment used in the calculation.", + }, + { + "description": "Contains parameters and information connected with the relativistic treatment used in the calculation.", "kindStr": "type_abstract_document_content", "name": "settings_relativity", "superNames": [ "settings_XC" ] - }, { - "description": "Parameters that control the whole run (but not the *single configuration calculation*, see section_single_configuration_calculation).", + }, + { + "description": "Contains parameters that control the whole run (but not the *single configuration calculation*, see section_single_configuration_calculation).", "kindStr": "type_abstract_document_content", "name": "settings_run", "superNames": [ "section_run" ] - }, { - "description": "Parameters connected with the convergence of the self-consistent field (SCF) iterations.", + }, + { + "description": "Contains parameters connected with the convergence of the self-consistent field (SCF) iterations.", "kindStr": "type_abstract_document_content", "name": "settings_scf", "superNames": [ "section_method" ] - }, { - "description": "Parameters and information connected with the self-interaction correction (SIC) method (see self_interaction_correction_method) used.", + }, + { + "description": "Contains parameters and information connected with the self-interaction correction (SIC) method being used in self_interaction_correction_method.", "kindStr": "type_abstract_document_content", "name": "settings_self_interaction_correction", "superNames": [ "settings_XC" ] - }, { - "description": "Parameters controlling the smearing of the orbital occupation (finite electronic temperature).", + }, + { + "description": "Contain parameters that control the smearing of the orbital occupation at finite electronic temperatures.", "kindStr": "type_abstract_document_content", "name": "settings_smearing", "superNames": [ "section_method" ] - }, { - "description": "Settings to calculate stress_tensor, consistent with energy_total.", + }, + { + "description": "Settings to calculate the stress tensor (stress_tensor) consistent with the total energy of the system given in energy_total.", "kindStr": "type_abstract_document_content", "name": "settings_stress_tensor", "superNames": [ "section_method" ] - }, { - "description": "Parameters controlling the thermostat used in MD.", + }, + { + "description": "Contains parameters that control the thermostat in the molecular dynamics (MD) calculations.", "kindStr": "type_abstract_document_content", "name": "settings_thermostat", "superNames": [ "settings_molecular_dynamics" ] - }, { - "description": "Parameters and information connected with the van der Waals treatment used in the calculation to compute energy_van_der_Waals.", + }, + { + "description": "Contain parameters and information connected with the Van der Waals treatment used in the calculation to compute the Van der Waals energy (energy_van_der_Waals).", "kindStr": "type_abstract_document_content", "name": "settings_van_der_Waals", "superNames": [ "settings_XC" ] - }, { - "description": "Parameters connected with the defintion of the exchange-correlation (XC) functional.", + }, + { + "description": "Contains parameters connected with the definition of the exchange-correlation (XC) *method*. Here, the term *method* is a more general concept than just *functionals* and include, e.g., post Hartree-Fock methods, too.", "kindStr": "type_abstract_document_content", - "name": "settings_XC_functional", + "name": "settings_XC", "superNames": [ - "settings_XC" + "section_method" ] - }, { - "description": "Parameters connected with the definition of the exchange-correlation (XC) *method*. *Method* is more general than *functional* and can include, e.g., post Hartree-Fock methods", + }, + { + "description": "Contain parameters connected with the definition of the exchange-correlation (XC) functional (see section_XC_functionals and XC_functional).", "kindStr": "type_abstract_document_content", - "name": "settings_XC", + "name": "settings_XC_functional", "superNames": [ - "section_method" + "settings_XC" ] - }, { - "description": "Lattice vectors (in Cartesian coordinates) of the simulation cell. The last (fastest) index runs over the $x,y,z$ Cartesian coordinates, and the first index runs over the 3 lattice vectors.", + }, + { + "description": "Holds the lattice vectors (in Cartesian coordinates) of the simulation cell. The last (fastest) index runs over the $x,y,z$ Cartesian coordinates, and the first index runs over the 3 lattice vectors.", "dtypeStr": "f", "name": "simulation_cell", "repeats": false, @@ -2767,16 +3057,18 @@ "configuration_core" ], "units": "m" - }, { - "description": "Determines whether a *single configuration calculation* (see section_single_configuration_calculation) is converged.", + }, + { + "description": "Determines whether a *single configuration calculation* in section_single_configuration_calculation is converged.", "dtypeStr": "b", "name": "single_configuration_calculation_converged", "shape": [], "superNames": [ "section_single_configuration_calculation" ] - }, { - "description": "Reference to the system (atomic configuration, cell, ...) that is calculated in this section_single_configuration_calculation.", + }, + { + "description": "Reference to the system (atomic configuration, cell, ...) that is calculated in section_single_configuration_calculation.", "dtypeStr": "r", "name": "single_configuration_calculation_to_system_ref", "referencedSections": [ @@ -2786,8 +3078,9 @@ "superNames": [ "section_single_configuration_calculation" ] - }, { - "description": "Reference to the method used for the calculation in this section_single_configuration_calculation.", + }, + { + "description": "Reference to the method used for the calculation in section_single_configuration_calculation.", "dtypeStr": "r", "name": "single_configuration_to_calculation_method_ref", "referencedSections": [ @@ -2797,44 +3090,48 @@ "superNames": [ "section_single_configuration_calculation" ] - }, { - "description": "The kind of smearing on the electron occupation used to calculate energy_free, valid values are given in the [smearing\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/smearing-kind).", + }, + { + "description": "Specifies the kind of smearing on the electron occupation used to calculate the free energy (see energy_free)\n\nValid values are:\n\n| Smearing kind | Description |\n| ------------------------- | --------------------------------- |\n| `\"empty\"` | No smearing is applied |\n| `\"gaussian\"` | Gaussian smearing |\n| `\"fermi\"` | Fermi smearing |\n| `\"marzari-vanderbilt\"` | Marzari-Vanderbilt smearing |\n| `\"methfessel-paxton\"` | Methfessel-Paxton smearing |\n| `\"tetrahedra\"` | Interpolation of state energies and occupations (ignores smearing_width) |", "dtypeStr": "C", "name": "smearing_kind", "shape": [], "superNames": [ "settings_smearing" ] - }, { - "description": "The width of the smearing in energy for the electron occupation used to calculate energy_free (if the method specified in smearing_kind uses it).", + }, + { + "description": "Specifies the width of the smearing in energy for the electron occupation used to calculate the free energy (see energy_free).\n\n*NOTE:* Not all methods specified in smearing_kind uses this value.", "dtypeStr": "f", "name": "smearing_width", "shape": [], "superNames": [ "settings_smearing" ] - }, { - "description": "References to the location of the raw the data (e.g., URI).", + }, + { + "description": "Contain the references to the location of the raw the data (e.g., URI).", "dtypeStr": "C", "name": "source_references", "shape": [], "superNames": [ "section_run" ] - }, { + }, + { "derived": true, - "description": "International Union of Crystallography number of the 3D space group.", + "description": "Specifies the International Union of Crystallography (IUC) number of the 3D space group, that defines the symmetry group of the simulated physical system (see section_system).", "dtypeStr": "i", "name": "spacegroup_3D_number", "shape": [], "superNames": [ "section_system" ] - }, { - "derived": true, - "description": "Array containing the set of discrete energy values with respect to the top of the valence band for the species-projected density of states (DOS).", + }, + { + "description": "Contains the set of discrete energy values for the species-projected density of states (DOS).", "dtypeStr": "f", - "name": "species_projected_dos_energies_normalized", + "name": "species_projected_dos_energies", "shape": [ "number_of_species_projected_dos_values" ], @@ -2842,10 +3139,12 @@ "section_species_projected_dos" ], "units": "J" - }, { - "description": "Array containing the set of discrete energy values for the species-projected density of states (DOS).", + }, + { + "derived": true, + "description": "Contains the set of discrete energy values with respect to the top of the valence band for the species-projected density of states (DOS). It is derived from the species_projected_dos_energies species field.", "dtypeStr": "f", - "name": "species_projected_dos_energies", + "name": "species_projected_dos_energies_normalized", "shape": [ "number_of_species_projected_dos_values" ], @@ -2853,8 +3152,9 @@ "section_species_projected_dos" ], "units": "J" - }, { - "description": "Tuples of $l$ and $m$ values for which species_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.", + }, + { + "description": "Consists of tuples of $l$ and $m$ values for all given values in the species_projected_dos_values_lm species field.\n\nThe quantum number $l$ represents the azimuthal quantum number, whereas for the quantum 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. The adopted convention is specified by atom_projected_dos_m_kind.", "dtypeStr": "i", "name": "species_projected_dos_lm", "shape": [ @@ -2864,16 +3164,18 @@ "superNames": [ "section_species_projected_dos" ] - }, { - "description": "String describing what the integer numbers $m$ in species_projected_dos_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).", + }, + { + "description": "Specifies the kind of the integer numbers $m$ used in species_projected_dos_lm.\n\nAllowed values are listed in the [m_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind) and can be (quantum) numbers of\n\n * spherical\n * polynomial\n * real_orbital\n * integrated\n\nfunctions or values.", "dtypeStr": "C", "name": "species_projected_dos_m_kind", "shape": [], "superNames": [ "section_species_projected_dos" ] - }, { - "description": "Labels of the atomic species for the species-projected density of states (DOS). Differently from atom_labels, which allows for more than one label for the same atomic species (by adding a number or a string to the label), this list is expected to refer to actual atomic species, i.e., belonging to the periodic table of elements. So the species-projected DOS are expected to be as many as the different atomic species in the system.", + }, + { + "description": "Contains labels of the atomic species for the species-projected density of states (DOS).\n\nDifferently from atom_labels, which allow more than one label for the same atomic species (by adding a number or a string to the label), this list is expected to refer to actual atomic species, i.e. belonging to the periodic table of elements. Thus, the species-projected DOS are expected to be as many as the different atomic species in the system.", "dtypeStr": "C", "name": "species_projected_dos_species_label", "shape": [ @@ -2882,8 +3184,9 @@ "superNames": [ "section_species_projected_dos" ] - }, { - "description": "Values (number of states for a given energy, the set of discrete energy values is given in species_projected_dos_energies) of species-projected density of states (DOS) values, divided into contributions from each $l,m$ channel. Here, there are as many species-projected DOS as the number_of_species, the list of labels of the species is in species_projected_dos_species_label.", + }, + { + "description": "Holds species-projected density of states (DOS) values, divided into contributions from each $l,m$ channel.\n\nHere, there are as many species-projected DOS as the number of species, number_of_species. The list of labels of the species is given in species_projected_dos_species_label.", "dtypeStr": "f", "name": "species_projected_dos_values_lm", "shape": [ @@ -2895,8 +3198,9 @@ "superNames": [ "section_species_projected_dos" ] - }, { - "description": "Values (number of states for a given energy, the set of discrete energy values is given in species_projected_dos_energies) of species-projected density of states (DOS) values, summed up over all $l$. Here, there are as many species-projected DOS as the number_of_species, the list of labels of the species is in species_projected_dos_species_label.", + }, + { + "description": "Holds species-projected density of states (DOS) values, summed up over all azimuthal quantum numbers $l$.\n\nHere, there are as many species-projected DOS as the number of species, number_of_species. The list of labels of the species is given in species_projected_dos_species_label.", "dtypeStr": "f", "name": "species_projected_dos_values_total", "shape": [ @@ -2907,48 +3211,68 @@ "superNames": [ "section_species_projected_dos" ] - }, { - "description": "Value of the total spin moment operator $S^2$ during the self-consistent field (SCF) iterations of XC_method. It can be used to calculate the spin contamination in spin-unrestricted calculations.", + }, + { + "description": "Stores the value of the total spin moment operator $S^2$ for the converged wavefunctions calculated with the XC_method. It can be used to calculate the spin contamination in spin-unrestricted calculations.", "dtypeStr": "f", - "name": "spin_S2_scf_iteration", + "name": "spin_S2", "shape": [], "superNames": [ - "section_scf_iteration" + "section_single_configuration_calculation" ] - }, { - "description": "Value of the total spin moment operator $S^2$ for the converged wavefunctions calculated with the XC_method, which can be used to calculate the spin contamination in spin-unrestricted calculations.", + }, + { + "description": "Stores the value of the total spin moment operator $S^2$ during the self-consistent field (SCF) iterations of the XC_method. It can be used to calculate the spin contamination in spin-unrestricted calculations.", "dtypeStr": "f", - "name": "spin_S2", + "name": "spin_S2_scf_iteration", "shape": [], "superNames": [ - "section_single_configuration_calculation" + "section_scf_iteration" ] - }, { - "description": "Target (user-imposed) value of the spin multiplicity $M=2S+1$, where $S$ is the total spin. It is an integer number.This value is not necessarly the value obtained at the end of the calculation. See spin_S2 for the converged value of the spin moment.", + }, + { + "description": "Stores the target (user-imposed) value of the spin multiplicity $M=2S+1$, where $S$ is the total spin. It is an integer number. This value is not necessarily the value obtained at the end of the calculation. See spin_S2 for the converged value of the spin moment.", "dtypeStr": "i", "name": "spin_target_multiplicity", "shape": [], "superNames": [ "section_method" ] - }, { - "description": "Method used to compute the stress tensor stored in stress_tensor_value. This is an *alternative* to the stress tensor defined in stress_tensor_method (the value of the latter is stored in stress_tensor). This feature allows for multiple definitions and storage of the evaluated values of the stress tensor, while only one definition is used for, e.g., molecular dynamics or geometry optimization (if needed).", + }, + { + "description": "Stores the final value of the default stress tensor consistent with energy_total and calculated with the method specified in stress_tensor_method.\n\nThis value is used (if needed) for, e.g., molecular dynamics and geometry optimization. Alternative definitions of the stress tensor can be assigned with stress_tensor_kind", + "dtypeStr": "f", + "name": "stress_tensor", + "shape": [ + 3, + 3 + ], + "superNames": [ + "section_single_configuration_calculation", + "stress_tensor_type" + ], + "units": "Pa" + }, + { + "description": "Specifies the method used to compute the stress tensor stored in stress_tensor_value. This is an *alternative* to the stress tensor defined in stress_tensor_method, which is stored in stress_tensor.\n\nThis field allows for multiple definitions and evaluated values of the stress tensor, while only one definition is used for, e.g., molecular dynamics and geometry optimization.", "dtypeStr": "C", "name": "stress_tensor_kind", "shape": [], "superNames": [ "section_stress_tensor" ] - }, { - "description": "Method used to calculate stress_tensor, the value of which is used (if needed) for, e.g., molecular dynamics or geometry optimization. The allowed values are: numeric and analytic.", + }, + { + "description": "Specifies the method used to calculate stress_tensor for, e.g., molecular dynamics and geometry optimization.\n\nThe allowed values are:\n\n * numeric\n * analytic", "dtypeStr": "C", "name": "stress_tensor_method", "shape": [], "superNames": [ "settings_stress_tensor" ] - }, { - "description": "A final value of a stress tensor", + }, + { + "description": "Contains the final value of the default stress tensor (stress_tensor) and/or the value of the stress tensor (stress_tensor_value) of the kind defined in stress_tensor_kind.", "kindStr": "type_abstract_document_content", "name": "stress_tensor_type", "shape": [ @@ -2956,8 +3280,9 @@ 3 ], "superNames": [] - }, { - "description": "Value of the stress tensor of the kind defined in stress_tensor_kind. This is an *alternative* definition to the one chosen in stress_tensor_method (the value of the latter is stored in stress_tensor). This feature allows for multiple definitions and storage of the evaluated values of the stress tensor, while only one definition is used for, e.g., molecular dynamics or geometry optimization (if needed). ", + }, + { + "description": "Contains the value of the stress tensor of the kind defined in stress_tensor_kind. This is an *alternative* to the stress tensor defined in stress_tensor_method.\n\nThis field allows for multiple definitions and evaluated values of the stress tensor, while only one definition is used for, e.g., molecular dynamics and geometry optimization.", "dtypeStr": "f", "name": "stress_tensor_value", "shape": [ @@ -2969,21 +3294,9 @@ "stress_tensor_type" ], "units": "Pa" - }, { - "description": "A final value of the default stress tensor consistent with energy_total, calculated with the method specified in stress_tensor_method. This value is used (if needed) for, e.g., molecular dynamics, geometry optimization. Alternative definitions of the stress tensor can be assigned with stress_tensor_kind", - "dtypeStr": "f", - "name": "stress_tensor", - "shape": [ - 3, - 3 - ], - "superNames": [ - "section_single_configuration_calculation", - "stress_tensor_type" - ], - "units": "Pa" - }, { - "description": "Name of the system. This information is provided by the user in some codes and is stored here for debugging/visualization purposes.", + }, + { + "description": "Specifies the name of the system. This information is provided by the user in some codes and is stored here for debugging or visualization purposes.", "dtypeStr": "C", "name": "system_name", "repeats": false, @@ -2991,15 +3304,17 @@ "superNames": [ "section_system" ] - }, { - "description": "Method used to calculate the thermodynamic quantities. Valid values are harmonic", + }, + { + "description": "Method used to calculate the thermodynamic quantities.\n\nValid values:\n\n * harmonic", "dtypeStr": "C", "name": "thermodynamical_properties_calculation_method", "superNames": [ "section_thermodynamical_properties" ] - }, { - "description": "Heat capacity per cell unit at constant volume", + }, + { + "description": "Stores the heat capacity per cell unit at constant volume.", "dtypeStr": "f", "name": "thermodynamical_property_heat_capacity_C_v", "shape": [ @@ -3009,8 +3324,9 @@ "section_thermodynamical_properties" ], "units": "J*K**(-1)" - }, { - "description": "Temperatures at which properties such as the Helmholz free energy are calculated", + }, + { + "description": "Specifies the temperatures at which properties such as the Helmholtz free energy are calculated.", "dtypeStr": "f", "name": "thermodynamical_property_temperature", "shape": [ @@ -3020,8 +3336,9 @@ "section_thermodynamical_properties" ], "units": "K" - }, { - "description": "Wall time needed for a calculation, using calculation_method_current.", + }, + { + "description": "Stores the wall-clock time needed for a calculation using calculation_method_current. Basically, it tracks the real time that has been elapsed from start to end.", "dtypeStr": "f", "name": "time_calculation", "repeats": true, @@ -3031,15 +3348,17 @@ "section_single_configuration_calculation" ], "units": "s" - }, { - "description": "Information on date and timings of the calculation.", + }, + { + "description": "Stores information on the date and timings of the calculation. They are useful for, e.g., debugging or visualization purposes.", "kindStr": "type_abstract_document_content", "name": "time_info", "superNames": [ "accessory_info" ] - }, { - "description": "End time of the run on CPU 1.", + }, + { + "description": "Stores the end time of the run on CPU 1.", "dtypeStr": "f", "name": "time_run_cpu1_end", "repeats": false, @@ -3049,8 +3368,9 @@ "section_run" ], "units": "s" - }, { - "description": "Start time of the run on CPU 1.", + }, + { + "description": "Stores the start time of the run on CPU 1.", "dtypeStr": "f", "name": "time_run_cpu1_start", "repeats": false, @@ -3060,8 +3380,9 @@ "section_run" ], "units": "s" - }, { - "description": "End date of run stored as time since the unix epoch (00:00:00 UTC on 1 January 1970) in seconds.", + }, + { + "description": "Stores the end date of the run as time since the *Unix epoch* (00:00:00 UTC on 1 January 1970) in seconds. For date and times without a timezone, the default timezone GMT is used.", "dtypeStr": "f", "name": "time_run_date_end", "repeats": false, @@ -3071,8 +3392,9 @@ "section_run" ], "units": "s" - }, { - "description": "Start date of the run stored as time since the unix epoch (00:00:00 UTC on 1 January 1970) in seconds.", + }, + { + "description": "Stores the start date of the run as time since the *Unix epoch* (00:00:00 UTC on 1 January 1970) in seconds. For date and times without a timezone, the default timezone GMT is used.", "dtypeStr": "f", "name": "time_run_date_start", "repeats": false, @@ -3082,8 +3404,9 @@ "section_run" ], "units": "s" - }, { - "description": "Internal wall-clock time at the end of the run.", + }, + { + "description": "Stores the internal wall-clock time at the end of the run.", "dtypeStr": "f", "name": "time_run_wall_end", "repeats": false, @@ -3093,8 +3416,9 @@ "section_run" ], "units": "s" - }, { - "description": "Internal wall-clock time at the start of the run.", + }, + { + "description": "Stores the internal wall-clock time from the start of the run.", "dtypeStr": "f", "name": "time_run_wall_start", "repeats": false, @@ -3104,8 +3428,9 @@ "section_run" ], "units": "s" - }, { - "description": "End time of a self-consistent field (SCF) iteration on CPU 1.", + }, + { + "description": "Stores the end time of a self-consistent field (SCF) iteration on CPU 1.", "dtypeStr": "f", "name": "time_scf_iteration_cpu1_end", "repeats": false, @@ -3115,8 +3440,9 @@ "section_scf_iteration" ], "units": "s" - }, { - "description": "Start time of an self-consistent field (SCF) iteration on CPU 1.", + }, + { + "description": "Stores the start time of a self-consistent field (SCF) iteration on CPU 1.", "dtypeStr": "f", "name": "time_scf_iteration_cpu1_start", "repeats": false, @@ -3126,8 +3452,9 @@ "section_scf_iteration" ], "units": "s" - }, { - "description": "End date of a self-consistent field (SCF) iteration stored as time since the unix epoch (00:00:00 UTC on 1 January 1970) in seconds.", + }, + { + "description": "Stores the end date of a self-consistent field (SCF) iteration as time since the *Unix epoch* (00:00:00 UTC on 1 January 1970) in seconds. For date and times without a timezone, the default timezone GMT is used.", "dtypeStr": "f", "name": "time_scf_iteration_date_end", "repeats": false, @@ -3137,8 +3464,9 @@ "section_scf_iteration" ], "units": "s" - }, { - "description": "Start date of a self-consistent field (SCF) iteration stored as time since the unix epoch (00:00:00 UTC on 1 January 1970) in seconds.", + }, + { + "description": "Stores the start date of a self-consistent field (SCF) iteration as time since the *Unix epoch* (00:00:00 UTC on 1 January 1970) in seconds. For date and times without a timezone, the default timezone GMT is used.", "dtypeStr": "f", "name": "time_scf_iteration_date_start", "repeats": false, @@ -3148,8 +3476,9 @@ "section_scf_iteration" ], "units": "s" - }, { - "description": "Internal wall clock time at the end of a self-consistent field (SCF) iteration.", + }, + { + "description": "Stores the internal wall-clock time at the end of a self-consistent field (SCF) iteration.", "dtypeStr": "f", "name": "time_scf_iteration_wall_end", "repeats": false, @@ -3159,8 +3488,9 @@ "section_scf_iteration" ], "units": "s" - }, { - "description": "Internal wall clock time at the start of a self-consistent field (SCF) iteration.", + }, + { + "description": "Stores the internal wall-clock time from the start of a self-consistent field (SCF) iteration.", "dtypeStr": "f", "name": "time_scf_iteration_wall_start", "repeats": false, @@ -3170,8 +3500,9 @@ "section_scf_iteration" ], "units": "s" - }, { - "description": "End time of the *single configuration calculation* (see section_single_configuration_calculation) on CPU 1.", + }, + { + "description": "Stores the end time of the *single configuration calculation* (see section_single_configuration_calculation) on CPU 1.", "dtypeStr": "f", "name": "time_single_configuration_calculation_cpu1_end", "repeats": false, @@ -3181,8 +3512,9 @@ "section_single_configuration_calculation" ], "units": "s" - }, { - "description": "Start time of the *single configuration calculation* (see section_single_configuration_calculation) on CPU 1.", + }, + { + "description": "Stores the start time of the *single configuration calculation* (see section_single_configuration_calculation) on CPU 1.", "dtypeStr": "f", "name": "time_single_configuration_calculation_cpu1_start", "repeats": false, @@ -3192,8 +3524,9 @@ "section_single_configuration_calculation" ], "units": "s" - }, { - "description": "End date of the *single configuration calculation* (see section_single_configuration_calculation) stored as time since the unix epoch (00:00:00 UTC on 1 January 1970) in seconds. Default to GMT timezone for date and times without timezone.", + }, + { + "description": "Stores the end date of the *single configuration calculation* (see section_single_configuration_calculation) as time since the *Unix epoch* (00:00:00 UTC on 1 January 1970) in seconds. For date and times without a timezone, the default timezone GMT is used.", "dtypeStr": "f", "name": "time_single_configuration_calculation_date_end", "repeats": false, @@ -3203,8 +3536,9 @@ "section_single_configuration_calculation" ], "units": "s" - }, { - "description": "Start date of the *single configuration calculation* (see section_single_configuration_calculation) stored as time since the unix epoch (00:00:00 UTC on 1 January 1970) in seconds. Default to GMT timezone for date and times without timezone.", + }, + { + "description": "Stores the start date of the *single configuration calculation* (see section_single_configuration_calculation) as time since the *Unix epoch* (00:00:00 UTC on 1 January 1970) in seconds. For date and times without a timezone, the default timezone GMT is used.", "dtypeStr": "f", "name": "time_single_configuration_calculation_date_start", "repeats": false, @@ -3214,8 +3548,9 @@ "section_single_configuration_calculation" ], "units": "s" - }, { - "description": "Internal wall clock time at the end of the *single configuration calculation* (see section_single_configuration_calculation).", + }, + { + "description": "Stores the internal wall-clock time at the end of the *single configuration calculation* (see section_single_configuration_calculation).", "dtypeStr": "f", "name": "time_single_configuration_calculation_wall_end", "repeats": false, @@ -3225,8 +3560,9 @@ "section_single_configuration_calculation" ], "units": "s" - }, { - "description": "Internal wall clock time at the start of the *single configuration calculation* (see section_single_configuration_calculation).", + }, + { + "description": "Stores the internal wall-clock time from the start of the *single configuration calculation* (see section_single_configuration_calculation).", "dtypeStr": "f", "name": "time_single_configuration_calculation_wall_start", "repeats": false, @@ -3236,8 +3572,9 @@ "section_single_configuration_calculation" ], "units": "s" - }, { - "description": "Total charge of the system.", + }, + { + "description": "Provides the total amount of charge of the system in a run.", "dtypeStr": "i", "name": "total_charge", "shape": [], @@ -3245,16 +3582,18 @@ "section_method" ], "units": "C" - }, { - "description": "Short string describing the van der Waals method. If no van der Waals method is used , the string is skipped or empty. Allowed strings for describing the Van der Waals method are listed in the [van\\_der\\_Waals\\_method wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/van-der-Waals-method).", + }, + { + "description": "Describes the Van der Waals method. If skipped or an empty string is used, it means no Van der Waals correction is applied.\n\nAllowed values are:\n\n| Van der Waals method | Description |\n| --------------------- | ----------------------------------------- |\n| `\"\"` | No Van der Waals correction |\n| `\"TS\"` | A. Tkatchenko and M. Scheffler, [Phys. Rev. Lett. **102**, 073005 (2009)](http://dx.doi.org/10.1103/PhysRevLett.102.073005) |\n| `\"OBS\"` | F. Ortmann, F. Bechstedt, and W. G. Schmidt, [Phys. Rev. B **73**, 205101 (2006)](http://dx.doi.org/10.1103/PhysRevB.73.205101) |\n| `\"G06\"` | S. Grimme, [J. Comput. Chem. **27**, 1787 (2006)](http://dx.doi.org/10.1002/jcc.20495) |\n| `\"JCHS\"` | P. Jure\u010dka, J. \u010cern\u00fd, P. Hobza, and D. R. Salahub, [Journal of Computational Chemistry **28**, 555 (2007)](http://dx.doi.org/10.1002/jcc.20570) |\n| `\"MDB\"` | Many-body dispersion. A. Tkatchenko, R. A. Di Stasio Jr, R. Car, and M. Scheffler, [Physical Review Letters **108**, 236402 (2012)](http://dx.doi.org/10.1103/PhysRevLett.108.236402) and A. Ambrosetti, A. M. Reilly, R. A. Di Stasio Jr, and A. Tkatchenko, [The Journal of Chemical Physics **140**, 18A508 (2014)](http://dx.doi.org/10.1063/1.4865104) |\n| `\"XC\"` | The method to calculate the Van der Waals energy uses a non-local functional which is described in section_XC_functionals. |", "dtypeStr": "C", "name": "van_der_Waals_method", "shape": [], "superNames": [ "settings_van_der_Waals" ] - }, { - "description": "Vibrational free energy per unit cell at constant volume. It does not contain the ", + }, + { + "description": "Holds the vibrational free energy per unit cell at constant volume.", "dtypeStr": "f", "name": "vibrational_free_energy_at_constant_volume", "shape": [ @@ -3264,9 +3603,10 @@ "section_thermodynamical_properties" ], "units": "J" - }, { + }, + { "derived": true, - "description": "String describing the exchange-correlation (XC) functional used for evaluating the energy value stored in energy_XC_functional, and related quantities (e.g., forces). It is a unique short name obtained combining the data stored in section_XC_functionals as described in the [XC\\_functional wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional).", + "description": "This value describes a DFT exchange-correlation (XC) functional used for evaluating the energy value stored in energy_XC_functional and related quantities (e.g., forces).\n\nIt is a unique short name obtained by combining the data stored in section_XC_functionals, more specifically by combining different XC_functional_name as described in the [XC_functional wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional).", "dtypeStr": "C", "name": "XC_functional", "repeats": false, @@ -3274,8 +3614,9 @@ "superNames": [ "settings_XC_functional" ] - }, { - "description": "Name of one of the exchange and/or correlation (XC) functionals combined in XC_functional (i.e., this string could refer to a correlation- or exchange-only functional or an exchange-correlation functional). The valid unique names that can be used are listed in [XC\\_functional wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional).", + }, + { + "description": "Provides the name of one of the exchange and/or correlation (XC) functionals combined in XC_functional.\n\nThe valid unique names that can be used are listed in the [XC_functional wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional).\n\n*NOTE*: This value should refer to a correlation, an exchange or an exchange-correlation functional only.", "dtypeStr": "C", "name": "XC_functional_name", "repeats": false, @@ -3283,8 +3624,9 @@ "superNames": [ "section_XC_functionals" ] - }, { - "description": "Dictionary containing non-default values of the parameters for the functional declared in XC_functional_name in this section_XC_functionals (e.g., if in this calculation with a hybrid XC functional like HSE06, user-gven value of the mixing parameter between exact and GGA exchange is used, this non-standard value should be reported in this metadata). The labels and units of these values are defined in the paragraph dedicated to the functional declared in XC_functional_name of the [XC\\_functional wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional). If this metadata is not given, the default parameter values for the XC_functional_name are assumed.", + }, + { + "description": "Contains an associative list of non-default values of the parameters for the functional declared in XC_functional_name of the section_XC_functionals section.\n\nFor example, if a calculations using a hybrid XC functional (e.g., HSE06) specifies a user-given value of the mixing parameter between exact and GGA exchange, then this non-default value is stored in this metadata.\n\nThe labels and units of these values are defined in the paragraph dedicated to the specified functional declared in XC_functional_name of the [XC_functional wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional).\n\nIf this metadata is not given, the default parameter values for the XC_functional_name are assumed.", "dtypeStr": "D", "name": "XC_functional_parameters", "repeats": false, @@ -3292,8 +3634,9 @@ "superNames": [ "section_XC_functionals" ] - }, { - "description": "Value of the weigth for the (exchange, correlation, or exchange-correlation) functional declared in XC_functional_name in this section_XC_functionals. This weight is used in the linear combination of the different XC_functional_name in different section_XC_functionals to form the XC_functional used for evaluating energy_XC_functional and related quantities. If not given it defaults to 1.", + }, + { + "description": "Provides the value of the weight for the exchange, correlation, or exchange-correlation functional declared in XC_functional_name (see section_XC_functionals).\n\nThis weight is used in the linear combination of the different XC functional names (XC_functional_name) in different section_XC_functionals sections to form the XC_functional used for evaluating energy_XC_functional and related quantities.\n\nIf not specified then the default is set to 1.", "dtypeStr": "f", "name": "XC_functional_weight", "repeats": false, @@ -3301,9 +3644,10 @@ "superNames": [ "section_XC_functionals" ] - }, { + }, + { "derived": true, - "description": "String describing the exchange correlation (XC) method used for evaluating energy_XC. Differently from XC_functional, here also perturbative treatments are accounted for and the string contains reference to both the perturbative (e.g., MP2) and the starting point (e.g, Hartree-Fock) XC method defined in this section_method. The string consists of XC_method_current plus '@' and the XC_method defined in the section_method that is referred to by method_to_method_ref that has method_to_method_kind = starting\\_point_method. (see the [method\\_to\\_method\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/method-to-method-kind))", + "description": "Describes the exchange correlation (XC) method used for evaluating the XC energy (energy_XC). Differently from XC_functional, perturbative treatments are also accounted for, where the string contains the reference to both the perturbative (e.g., MP2) and the starting point (e.g, Hartree-Fock) XC method defined in the section section_method.\n\nThe value consists of XC_method_current concatenated with the `@` character and the XC method (XC_method) defined in section_method that is referred to by method_to_method_ref where method_to_method_kind = \"starting_point_method\".", "dtypeStr": "C", "name": "XC_method", "repeats": false, @@ -3311,9 +3655,10 @@ "superNames": [ "settings_XC" ] - }, { + }, + { "derived": true, - "description": "String identifying the exchange correlation (XC) method used for energy_XC and related quantities in standarized short form. It is built by joining the values in the following order: electronic_structure_method '_' XC_functional '_' self_interaction_correction_method '_' van_der_Waals_method '_' relativity_method. More details on the construction of the string are given in the [XC\\_method\\_current wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-method-current). If the method defined in this section_method is perturbative, this XC_method_current contains only the perturbative method, not the starting point (e.g. the DFT XC functional used as a starting point for a RPA perturbative calculation). In this case, the string that contains both the perturbative and starting point method is stored in XC_method.", + "description": "Identifies the exchange correlation (XC) method used for energy_XC and related quantities in a standardized short form as a string.\n\nIt is built by joining the values in the following order using the underscore `_` character: electronic_structure_method, XC_functional, self_interaction_correction_method, van_der_Waals_method and relativity_method.\n\nIf any of the methods listed in the string contain non-standard settings, then the first 10 characters of the Base64 URL encoding of SHA 512 checksum of a normalized JSON with all non-redundant non-derived settings_XC are appended to the the string preceded by an underscore.\n\nWith empty strings, the underscore `_` character is skipped.\n\nIf the method defined in the section_method section is perturbative, the XC_method_current contains only the perturbative method, not the starting point (e.g. the DFT XC functional used as a starting point for a RPA perturbative calculation). In this case, the string that contains both the perturbative and starting point method is stored in XC_method.", "dtypeStr": "C", "name": "XC_method_current", "repeats": false, @@ -3321,5 +3666,6 @@ "superNames": [ "settings_XC" ] - }] + } + ] }