KF output files
***************


Accessing KF files
==================

KF files are Direct Access binary files. KF stands for Keyed File: KF
files are keyword oriented, which makes them easy to process by simple
procedures. Internally all the data on KF files is organized into
sections containing variables, so each datum on the file can be
identified by the combination of section and variable.

All KF files can be opened using the KFbrowser GUI program:

   $AMSBIN/kfbrowser path/to/ams.rkf

By default KFbrowser shows a just a curated summary of the results on
the file, but you can make it show the raw section and variable
structure by switching it to expert mode. To do this, click on **File
→ Expert Mode** or press **ctrl/cmd + e**.

KF files can be opened and read with Command line tools.

For working with the data from KF files, it is often useful to be able
to read them from Python. Using the AMS Python Stack, this can easily
be done with the AKFReader class:

   >>> from scm.akfreader import AKFReader
   >>> kf = AKFReader("path/to/ams.rkf")
   >>> "Molecule%Coords" in kf
   True
   >>> kf.description("Molecule%Coords")
   {
       '_type': 'float_array',
       '_shape': [3, 'nAtoms'],
       '_comment': 'Coordinates of the nuclei (x,y,z)',
       '_unit': 'Bohr'
   }
   >>> kf.read("Molecule%Coords")
   array([[-11.7770694 ,  -4.19739597,   0.04934546],
          [ -9.37471321,  -2.63234227,  -0.13448698],
           ...
          [ 10.09508738,  -1.06191208,   1.45286913],
          [ 10.11689333,  -1.5080196 ,  -1.87916127]])

Tip:

  For a full overview of the available methods in AKFReader, see the
  AKFReader API documentation.


Sections and variables on band.rkf
==================================


AMSResults
----------

KF Section: AMSResults
   **Content:** Generic results of the BAND evaluation.

   "AMSResults%Bonds"
      Type:
         subsection

      Description:
         Bond info

   "AMSResults%Bonds.Atoms"
      Type:
         archived_int_array

      Description:
         ?

   "AMSResults%Bonds.CellShifts"
      Type:
         archived_int_array

      Description:
         ?

   "AMSResults%Bonds.description"
      Type:
         string

      Description:
         A string containing a description of how the bond orders were
         calculated / where they come from

   "AMSResults%Bonds.hasCellShifts"
      Type:
         bool

      Description:
         Whether there are cell shifts (relevant only in case of
         periodic boundary conditions)

   "AMSResults%Bonds.Index"
      Type:
         archived_int_array

      Description:
         index(i) points to the first element of Atoms, Orders, and
         CellShifts belonging to bonds from atom 'i'. Index(1) is
         always 1, Index(nAtoms+1) is always nBonds + 1

   "AMSResults%Bonds.nLattVec"
      Type:
         int

      Description:
         Number of lattice vectors (0:molecule, 1:chain, 2:slab,
         3:bulk). This determines how the lattice displacements for
         bonds are interpreted.

   "AMSResults%Bonds.Orders"
      Type:
         archived_float_array

      Description:
         The bond orders.

   "AMSResults%BulkModulus"
      Type:
         float

      Description:
         The Bulk modulus (conversion factor from hartree/bohr^3 to
         GPa: 29421.026)

      Unit:
         hartree/bohr^3

   "AMSResults%Charges"
      Type:
         float_array

      Description:
         Net atomic charges as computed by the engine (for example,
         the Charges for a water molecule might be [-0.6, 0.3, 0.3]).
         The method used to compute these atomic charges depends on
         the engine.

      Unit:
         e

      Shape:
         [Molecule%nAtoms]

   "AMSResults%DipoleGradients"
      Type:
         float_array

      Description:
         Derivative of the dipole moment with respect to nuclear
         displacements.

      Shape:
         [3, 3, Molecule%nAtoms]

   "AMSResults%DipoleMoment"
      Type:
         float_array

      Description:
         Dipole moment vector (x,y,z)

      Unit:
         e*bohr

      Shape:
         [3]

   "AMSResults%ElasticTensor"
      Type:
         float_array

      Description:
         The elastic tensor in Voigt notation (6x6 matrix for 3D
         periodic systems, 3x3 matrix for 2D periodic systems, 1x1
         matrix for 1D periodic systems).

      Unit:
         hartree/bohr^nLatticeVectors

      Shape:
         [:, :]

   "AMSResults%Energy"
      Type:
         float

      Description:
         The energy computed by the engine.

      Unit:
         hartree

   "AMSResults%fractionalOccupation"
      Type:
         bool

      Description:
         Whether of not we have fractionally occupied orbitals (i.e.
         not all occupations are integer numbers).

   "AMSResults%Gradients"
      Type:
         float_array

      Description:
         The nuclear gradients.

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "AMSResults%Hessian"
      Type:
         float_array

      Description:
         The Hessian matrix

      Unit:
         hartree/bohr^2

      Shape:
         [3*Molecule%nAtoms, 3*Molecule%nAtoms]

   "AMSResults%HOMOEnergy"
      Type:
         float_array

      Description:
         Molecular Orbital Info: energy of the HOMO.

      Unit:
         hartree

      Shape:
         [nSpin]

   "AMSResults%HOMOIndex"
      Type:
         int_array

      Description:
         Molecular Orbital Info: index in the arrays orbitalEnergies
         and orbitalOccupations corresponding to the HOMO.

      Shape:
         [nSpin]

   "AMSResults%HOMOLUMOGap"
      Type:
         float_array

      Description:
         Molecular Orbital Info: HOMO-LUMO gap per spin.

      Unit:
         hartree

      Shape:
         [nSpin]

   "AMSResults%LUMOEnergy"
      Type:
         float_array

      Description:
         Molecular Orbital Info: energy of the LUMO.

      Unit:
         hartree

      Shape:
         [nSpin]

   "AMSResults%LUMOIndex"
      Type:
         int_array

      Description:
         Molecular Orbital Info: index in the arrays orbitalEnergies
         and orbitalOccupations corresponding to the LUMO.

      Shape:
         [nSpin]

   "AMSResults%Molecules"
      Type:
         subsection

      Description:
         Molecules

   "AMSResults%Molecules.AtCount"
      Type:
         archived_int_array

      Description:
         shape=(nMolType), Summary: number of atoms per formula.

   "AMSResults%Molecules.Atoms"
      Type:
         archived_int_array

      Description:
         shape=(nAtoms), atoms(index(i):index(i+1)-1) = atom indices
         of molecule i

   "AMSResults%Molecules.Count"
      Type:
         archived_int_array

      Description:
         Mol count per formula.

   "AMSResults%Molecules.Formulas"
      Type:
         string

      Description:
         Summary: unique molecule formulas

   "AMSResults%Molecules.Index"
      Type:
         archived_int_array

      Description:
         shape=(nMol+1),   index(i) = index of the first atom of
         molecule i in array atoms(:)

   "AMSResults%Molecules.Type"
      Type:
         archived_int_array

      Description:
         shape=(nMol),  type of the molecule, reference to the summary
         arrays below

   "AMSResults%nOrbitals"
      Type:
         int

      Description:
         Molecular Orbital Info: number of orbitals.

   "AMSResults%nSpin"
      Type:
         int

      Description:
         Molecular Orbital Info: number spins (1: spin-restricted or
         spin-orbit coupling, 2: spin unrestricted).

   "AMSResults%orbitalEnergies"
      Type:
         float_array

      Description:
         Molecular Orbital Info: the orbital energies.

      Unit:
         hartree

      Shape:
         [nOrbitals, nSpin]

   "AMSResults%orbitalOccupations"
      Type:
         float_array

      Description:
         Molecular Orbital Info: the orbital occupation numbers. For
         spin restricted calculations, the value will be between 0 and
         2. For spin unrestricted or spin-orbit coupling the values
         will be between 0 and 1.

      Shape:
         [nOrbitals, nSpin]

   "AMSResults%PESPointCharacter"
      Type:
         string

      Description:
         The character of a PES point.

      Possible values:
         ['local minimum', 'transition state', 'stationary point with
         >1 negative frequencies', 'non-stationary point']

   "AMSResults%PoissonRatio"
      Type:
         float

      Description:
         The Poisson ratio

   "AMSResults%ShearModulus"
      Type:
         float

      Description:
         The Shear modulus (conversion factor from hartree/bohr^3 to
         GPa: 29421.026)

      Unit:
         hartree/bohr^3

   "AMSResults%SmallestHOMOLUMOGap"
      Type:
         float

      Description:
         Molecular Orbital Info: the smallest HOMO-LUMO gap
         irrespective of spin (i.e. min(LUMO) - max(HOMO)).

      Unit:
         hartree

   "AMSResults%StressTensor"
      Type:
         float_array

      Description:
         The clamped-ion stress tensor in Cartesian notation.

      Unit:
         hartree/bohr^nLatticeVectors

      Shape:
         [:, :]

   "AMSResults%YoungModulus"
      Type:
         float

      Description:
         The Young modulus (conversion factor from hartree/bohr^3 to
         GPa: 29421.026)

      Unit:
         hartree/bohr^3


AngularBoost
------------

KF Section: AngularBoost
   **Content:** Both the Becke grid and the Zlm fit grid may boost the
   angular grid for certain areas.

   "AngularBoost%boost"
      Type:
         bool_array

      Description:
         Whether to use a booster grid per atom.


band_curves
-----------

KF Section: band_curves
   **Content:** Band dispersion curves.

   "band_curves%brav_type"
      Type:
         string

      Description:
         Type of the lattice.

   "band_curves%Edge_#_bands"
      Type:
         float_array

      Description:
         The band energies

      Shape:
         [nBands, nSpin, :]

   "band_curves%Edge_#_direction"
      Type:
         float_array

      Description:
         Direction vector.

      Shape:
         [nDimK]

   "band_curves%Edge_#_fatBands"
      Type:
         float_array

      Description:
         Fat band split up of the bands

      Shape:
         [nBas, nBands, nSpin, :]

   "band_curves%Edge_#_kPoints"
      Type:
         float_array

      Description:
         Coordinates for points along the edge.

      Shape:
         [nDimK, :]

   "band_curves%Edge_#_labels"
      Type:
         lchar_string_array

      Description:
         Labels for begin and end point of the edge.

      Shape:
         [2]

   "band_curves%Edge_#_lGamma"
      Type:
         bool

      Description:
         Is gamma point?

   "band_curves%Edge_#_nKPoints"
      Type:
         int

      Description:
         The nr. of k points along the edge.

   "band_curves%Edge_#_vertices"
      Type:
         float_array

      Description:
         Begin and end point of the edge.

      Shape:
         [nDimK, 2]

   "band_curves%Edge_#_xFor1DPlotting"
      Type:
         float_array

      Description:
         x Coordinate for points along the edge.

      Shape:
         [:]

   "band_curves%indexLowestBand"
      Type:
         int

      Description:
         ?

   "band_curves%nBands"
      Type:
         int

      Description:
         Number of bands.

   "band_curves%nBas"
      Type:
         int

      Description:
         Number of basis functions.

   "band_curves%nDimK"
      Type:
         int

      Description:
         Dimension of the reciprocal space.

   "band_curves%nEdges"
      Type:
         int

      Description:
         The number of edges. An edge is a line-segment through
         k-space. It has a begin and end point and possibly points in
         between.

   "band_curves%nEdgesInPath"
      Type:
         int

      Description:
         A path is built up from a number of edges.

   "band_curves%nSpin"
      Type:
         int

      Description:
         Number of spin components.

      Possible values:
         [1, 2]

   "band_curves%path"
      Type:
         int_array

      Description:
         If the (edge) index is negative it means that the vertices of
         the edge abs(index) are swapped e.g. path =
         (1,2,3,0,-3,-2,-1) goes though edges 1,2,3, then there's a
         jump, and then it goes back.

      Shape:
         [nEdgesInPath]

   "band_curves%path_source"
      Type:
         string

      Description:
         Source or program used to generate the path.

      Possible values:
         ['input', 'kpath', 'seekpath']

   "band_curves%path_type"
      Type:
         string

      Description:
         ?


BandStructure
-------------

KF Section: BandStructure
   **Content:** Info regarding the band structure.

   "BandStructure%BandGap"
      Type:
         float

      Description:
         The band gap. For molecules this is the HOMO-LUMO gap.

      Unit:
         hartree

   "BandStructure%bandsEnergyRange"
      Type:
         float_array

      Description:
         The energy ranges (min/max) of the bands

      Unit:
         hartree

      Shape:
         [2, nBand, nSpin]

   "BandStructure%BottomConductionBand"
      Type:
         float

      Description:
         The bottom of the conduction band

      Unit:
         hartree

   "BandStructure%CoordsBottomConductionBand"
      Type:
         float_array

      Description:
         The coordinates in k-space of the bottom of the conduction
         band

      Unit:
         1/bohr

      Shape:
         [nDimK]

   "BandStructure%CoordsTopValenceBand"
      Type:
         float_array

      Description:
         The coordinates in k-space of the top of the valence band

      Unit:
         1/bohr

      Shape:
         [nDimK]

   "BandStructure%DerivativeDiscontinuity"
      Type:
         float

      Description:
         Correction to be added to the band gap to get the fundamental
         gap. (band only)

      Unit:
         hartree

   "BandStructure%FermiEnergy"
      Type:
         float

      Description:
         Fermi level

      Unit:
         hartree

   "BandStructure%HasGap"
      Type:
         bool

      Description:
         Whether the system has a gap.

   "BandStructure%HomoBandIndex"
      Type:
         int

      Description:
         The index of the highest occupied band

   "BandStructure%HomoDegeneracy"
      Type:
         int

      Description:
         How many states are exactly at the HOMO level

   "BandStructure%HomoSpinIndex"
      Type:
         int

      Description:
         In case of an unrestricted calculation: which of the two
         spins has the HOMO?

   "BandStructure%LumoBandIndex"
      Type:
         int

      Description:
         The index of the lowest unoccupied band

   "BandStructure%LumoDegeneracy"
      Type:
         int

      Description:
         How many states are exactly at the LUMO level

   "BandStructure%LumoSpinIndex"
      Type:
         int

      Description:
         In case of an unrestricted calculation: which of the two
         spins has the LUMO?

   "BandStructure%nBand"
      Type:
         int

      Description:
         The number of bands for which the band ranges are stored.

   "BandStructure%nDimK"
      Type:
         int

      Description:
         The number of dimensions for the k-coordinates for
         CoordsTopValenceBand and CoordsBottomConductionBand.

   "BandStructure%nSpin"
      Type:
         int

      Description:
         If 1: spin restricted calculation. For unrestricted results
         it has the value of 2.

      Possible values:
         [1, 2]

   "BandStructure%TopValenceBand"
      Type:
         float

      Description:
         The top of the valence band

      Unit:
         hartree


BandStructure(FromPath)
-----------------------

KF Section: BandStructure(FromPath)
   **Content:** Info regarding the band structure.

   "BandStructure(FromPath)%BandGap"
      Type:
         float

      Description:
         The band gap. For molecules this is the HOMO-LUMO gap.

      Unit:
         hartree

   "BandStructure(FromPath)%bandsEnergyRange"
      Type:
         float_array

      Description:
         The energy ranges (min/max) of the bands

      Unit:
         hartree

      Shape:
         [2, nBand, nSpin]

   "BandStructure(FromPath)%BottomConductionBand"
      Type:
         float

      Description:
         The bottom of the conduction band

      Unit:
         hartree

   "BandStructure(FromPath)%CoordsBottomConductionBand"
      Type:
         float_array

      Description:
         The coordinates in k-space of the bottom of the conduction
         band

      Unit:
         1/bohr

      Shape:
         [nDimK]

   "BandStructure(FromPath)%CoordsTopValenceBand"
      Type:
         float_array

      Description:
         The coordinates in k-space of the top of the valence band

      Unit:
         1/bohr

      Shape:
         [nDimK]

   "BandStructure(FromPath)%DerivativeDiscontinuity"
      Type:
         float

      Description:
         Correction to be added to the band gap to get the fundamental
         gap. (band only)

      Unit:
         hartree

   "BandStructure(FromPath)%FermiEnergy"
      Type:
         float

      Description:
         Fermi level

      Unit:
         hartree

   "BandStructure(FromPath)%HasGap"
      Type:
         bool

      Description:
         Whether the system has a gap.

   "BandStructure(FromPath)%HomoBandIndex"
      Type:
         int

      Description:
         The index of the highest occupied band

   "BandStructure(FromPath)%HomoDegeneracy"
      Type:
         int

      Description:
         How many states are exactly at the HOMO level

   "BandStructure(FromPath)%HomoSpinIndex"
      Type:
         int

      Description:
         In case of an unrestricted calculation: which of the two
         spins has the HOMO?

   "BandStructure(FromPath)%LumoBandIndex"
      Type:
         int

      Description:
         The index of the lowest unoccupied band

   "BandStructure(FromPath)%LumoDegeneracy"
      Type:
         int

      Description:
         How many states are exactly at the LUMO level

   "BandStructure(FromPath)%LumoSpinIndex"
      Type:
         int

      Description:
         In case of an unrestricted calculation: which of the two
         spins has the LUMO?

   "BandStructure(FromPath)%nBand"
      Type:
         int

      Description:
         The number of bands for which the band ranges are stored.

   "BandStructure(FromPath)%nDimK"
      Type:
         int

      Description:
         The number of dimensions for the k-coordinates for
         CoordsTopValenceBand and CoordsBottomConductionBand.

   "BandStructure(FromPath)%nSpin"
      Type:
         int

      Description:
         If 1: spin restricted calculation. For unrestricted results
         it has the value of 2.

      Possible values:
         [1, 2]

   "BandStructure(FromPath)%TopValenceBand"
      Type:
         float

      Description:
         The top of the valence band

      Unit:
         hartree


basis
-----

KF Section: basis
   **Content:** Information on the basis set.

   "basis%core functions/part"
      Type:
         int_array

      Description:
         Number of core functions per part.

      Shape:
         [number of parts]

   "basis%core functions/type"
      Type:
         int_array

      Description:
         Number of core functions per type.

      Shape:
         [geometry%ntyp]

   "basis%core_labels"
      Type:
         lchar_string_array

      Description:
         Labels for the core functions.

      Shape:
         [ncores]

   "basis%icpat"
      Type:
         int_array

      Description:
         See ifpat, but now for core functions.

      Shape:
         [ncores, Molecule%nAtoms]

   "basis%icpati"
      Type:
         int_array

      Description:
         See ifpati, but now for core functions.

      Shape:
         [2, ncores]

   "basis%idosat"
      Type:
         int_array

      Description:
         Atom i in dos order is atom idosat(i) as on input.

      Shape:
         [Molecule%nAtoms]

   "basis%idosati"
      Type:
         int_array

      Description:
         Atom i in input order is atom idosati(i) in dos order.

      Shape:
         [Molecule%nAtoms]

   "basis%ifpat"
      Type:
         int_array

      Description:
         If you specify the atom number $i$, as on input, and the
         basis function on that atom $j$, counting first all NAO's of
         that atom and then all STOs, the number of the basis function
         is {        t ifpat(j,i)}.

      Shape:
         [nbas, Molecule%nAtoms]

   "basis%ifpati"
      Type:
         int_array

      Description:
         If you know the basis function $k$, it was function {   t
         ifpati(2,$k$)} on atom {      t ifpati(1,$k$)}.

      Shape:
         [2, nbas]

   "basis%ilmdos"
      Type:
         int_array

      Description:
         Used for DOS analysis. 1: atom (internal order), 2:l, 3: m.

      Shape:
         [3, nbas+ncores]

   "basis%inputAtomPerBas"
      Type:
         int_array

      Description:
         The input atom index for each (valence) basis function.

      Shape:
         [nbas]

   "basis%is NAO all functions"
      Type:
         bool_array

      Description:
         Whether a function is a NAO (a solution for a spherical
         atom), rather than an STO.

      Shape:
         [ncores+nbas]

   "basis%lPerBas"
      Type:
         int_array

      Description:
         l value for each (valence) basis function.

      Shape:
         [nbas]

   "basis%Maximum l value fit"
      Type:
         int

      Description:
         Maximum l value of the STO fit functions, if any.

   "basis%mPerBas"
      Type:
         int_array

      Description:
         m value for each (valence) basis function.

      Shape:
         [nbas]

   "basis%nbas"
      Type:
         int

      Description:
         Number of (valence) basis functions used during the SCF.

   "basis%ncores"
      Type:
         int

      Description:
         Number of frozen core functions.

   "basis%number of parts"
      Type:
         int

      Description:
         Number of parts (fragments), normally atoms.

   "basis%Quantum numbers for all function"
      Type:
         int_array

      Description:
         atom number,l,m for all functions, first core then valence.
         Atom index is in internal order.

      Shape:
         [3, ncores+nbas]

   "basis%valence functions/part"
      Type:
         int_array

      Description:
         Number of valence functions per part.

      Shape:
         [number of parts]

   "basis%valence functions/type"
      Type:
         int_array

      Description:
         Number of valence functions per type.

      Shape:
         [geometry%ntyp]

   "basis%valence_labels"
      Type:
         lchar_string_array

      Description:
         Labels for the valence functions.

      Shape:
         [ncores]


BeckeGridConfig
---------------

KF Section: BeckeGridConfig
   **Content:** Configuration used to create the Becke grid.

   "BeckeGridConfig%angLOrder"
      Type:
         int_array

      Description:
         ?.

      Shape:
         [:]

   "BeckeGridConfig%beckeMapParams"
      Type:
         float_array

      Description:
         Mapping parameter per atom.

      Shape:
         [nAtoms]

   "BeckeGridConfig%includeRadialWeights"
      Type:
         bool

      Description:
         Whether or not to include the radial weights. Normally you
         want this.

   "BeckeGridConfig%isSymmetryUnique"
      Type:
         bool_array

      Description:
         Is an atom symmetry unique?

      Shape:
         [nAtoms]

   "BeckeGridConfig%minimumRadius"
      Type:
         float

      Description:
         To solve the exact singularity a small hard sphere around the
         nuclei can be used. The partition function starts beyond this
         radius.

   "BeckeGridConfig%mpvPartitionCheckSpheres"
      Type:
         bool

      Description:
         Whether or not to check the spheres for the MPV partitioning.

   "BeckeGridConfig%nAtoms"
      Type:
         int

      Description:
         Number of atoms.

   "BeckeGridConfig%nRadPoints"
      Type:
         int_array

      Description:
         Number of radial points per atom.

      Shape:
         [nAtoms]

   "BeckeGridConfig%oper"
      Type:
         float_array

      Description:
         Point group part of the symmetry operators.

      Shape:
         [3, 3, :]

   "BeckeGridConfig%partitionFunThresh"
      Type:
         float

      Description:
         Threshold for the partition function.

   "BeckeGridConfig%qAtoms"
      Type:
         float_array

      Description:
         Atomic number per atom.

      Shape:
         [nAtoms]

   "BeckeGridConfig%quality"
      Type:
         string_fixed_length

      Description:
         Quality used.

   "BeckeGridConfig%transl"
      Type:
         float_array

      Description:
         Translational part of the symmetry operators.

      Shape:
         [3, :]

   "BeckeGridConfig%vectors"
      Type:
         float_array

      Description:
         Lattice vectors

      Unit:
         bohr

   "BeckeGridConfig%xyzAtoms"
      Type:
         float_array

      Description:
         Atom coordinates.

      Unit:
         bohr

      Shape:
         [3, nAtoms]


BeckeGridConfig(fit)
--------------------

KF Section: BeckeGridConfig(fit)
   **Content:** The Zlm fit employs also a becke grid, but one that is
   typically less dense.

   "BeckeGridConfig(fit)%angLOrder"
      Type:
         int_array

      Description:
         ?.

      Shape:
         [:]

   "BeckeGridConfig(fit)%beckeMapParams"
      Type:
         float_array

      Description:
         Mapping parameter per atom.

      Shape:
         [nAtoms]

   "BeckeGridConfig(fit)%includeRadialWeights"
      Type:
         bool

      Description:
         Whether or not to include the radial weights. Normally you
         want this.

   "BeckeGridConfig(fit)%isSymmetryUnique"
      Type:
         bool_array

      Description:
         Is an atom symmetry unique?

      Shape:
         [nAtoms]

   "BeckeGridConfig(fit)%minimumRadius"
      Type:
         float

      Description:
         To solve the exact singularity a small hard sphere around the
         nuclei can be used. The partition function starts beyond this
         radius.

   "BeckeGridConfig(fit)%mpvPartitionCheckSpheres"
      Type:
         bool

      Description:
         Whether or not to check the spheres for the MPV partitioning.

   "BeckeGridConfig(fit)%nAtoms"
      Type:
         int

      Description:
         Number of atoms.

   "BeckeGridConfig(fit)%nRadPoints"
      Type:
         int_array

      Description:
         Number of radial points per atom.

      Shape:
         [nAtoms]

   "BeckeGridConfig(fit)%oper"
      Type:
         float_array

      Description:
         Point group part of the symmetry operators.

      Shape:
         [3, 3, :]

   "BeckeGridConfig(fit)%partitionFunThresh"
      Type:
         float

      Description:
         Threshold for the partition function.

   "BeckeGridConfig(fit)%qAtoms"
      Type:
         float_array

      Description:
         Atomic number per atom.

      Shape:
         [nAtoms]

   "BeckeGridConfig(fit)%quality"
      Type:
         string_fixed_length

      Description:
         Quality used.

   "BeckeGridConfig(fit)%transl"
      Type:
         float_array

      Description:
         Translational part of the symmetry operators.

      Shape:
         [3, :]

   "BeckeGridConfig(fit)%vectors"
      Type:
         float_array

      Description:
         Lattice vectors

      Unit:
         bohr

   "BeckeGridConfig(fit)%xyzAtoms"
      Type:
         float_array

      Description:
         Atom coordinates.

      Unit:
         bohr

      Shape:
         [3, nAtoms]


Berry phase
-----------

KF Section: Berry phase
   **Content:** The Berry phase method is a way to define a dipole in
   a periodic system.

   "Berry phase%Dipole moment (a.u.)"
      Type:
         float_array

      Description:
         Dipole moment.

      Unit:
         a.u.

      Shape:
         [kspace%ndim]


Bond energies
-------------

KF Section: Bond energies
   **Content:** Bond energies for various hard-coded functionals. The
   energies are not self consistent, and obtained from the same SCF
   density.

   "Bond energies%*"
      Type:
         float

      Description:
         Bond energy according to the functional used during the SCF.
         The name is the name of the functional. Used if fnal bond
         energy is according the the SCF functional.

      Unit:
         hartree

   "Bond energies%all"
      Type:
         float_array

      Description:
         All 14 hardcoded bond energies in an array.

      Unit:
         hartree

      Shape:
         [14]

   "Bond energies%Becke (alt)"
      Type:
         float

      Description:
         Bond energy according to the Becke (alt) functional.

      Unit:
         hartree

   "Bond energies%Becke88"
      Type:
         float

      Description:
         Bond energy according to the Becke88 (exchange) functional.

      Unit:
         hartree

   "Bond energies%Becke88+LYP"
      Type:
         float

      Description:
         Bond energy according to the Becke88+LYP functional.

      Unit:
         hartree

   "Bond energies%Becke88+Perdew86"
      Type:
         float

      Description:
         Bond energy according to the Becke88 plus Perdew86 (XC)
         functional.

      Unit:
         hartree

   "Bond energies%EV93x+PW91c"
      Type:
         float

      Description:
         Bond energy according to the EV93x+PW91c functional.

      Unit:
         hartree

   "Bond energies%final bond energy"
      Type:
         float

      Description:
         Bond energy according to the functional used during the SCF.

      Unit:
         hartree

   "Bond energies%LDA"
      Type:
         float

      Description:
         Bond energy according to the LDA functional.

      Unit:
         hartree

   "Bond energies%PBE"
      Type:
         float

      Description:
         Bond energy according to the PBE functional.

      Unit:
         hartree

   "Bond energies%PBESOL"
      Type:
         float

      Description:
         Bond energy according to the PBESOL functional.

      Unit:
         hartree

   "Bond energies%Perdew-Wang (91) X"
      Type:
         float

      Description:
         Bond energy according to the Perdew-Wang (91) (exchange)
         functional.

      Unit:
         hartree

   "Bond energies%Perdew-Wang (91) X+C"
      Type:
         float

      Description:
         Bond energy according to the Perdew-Wang (91) X+C functional.

      Unit:
         hartree

   "Bond energies%PW86x+Perdew86c"
      Type:
         float

      Description:
         Bond energy according to the PW86x+Perdew86c functional.

      Unit:
         hartree

   "Bond energies%RGE2"
      Type:
         float

      Description:
         Bond energy according to the RGE2 functional.

      Unit:
         hartree

   "Bond energies%RPBE"
      Type:
         float

      Description:
         Bond energy according to the RPBE functional.

      Unit:
         hartree

   "Bond energies%SELF-CONSISTENT"
      Type:
         float

      Description:
         Bond energy according to the functional used during the SCF,
         in case that it is different from the final bond energy.

      Unit:
         hartree


Bond energies (meta) GGAs
-------------------------

KF Section: Bond energies (meta) GGAs
   **Content:** XC energy terms according to some hardcoded list of
   functionals.

   "Bond energies (meta) GGAs%BLYP"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%BOP"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%BP"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%FT97"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%HCTH/120"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%HCTH/147"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%HCTH/407"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%HCTH/93"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%KCIS-modified"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%KCIS-original"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%KT1"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%KT2"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%LAK"
      Type:
         float

      Description:
         ?

   "Bond energies (meta) GGAs%LAKc"
      Type:
         float

      Description:
         ?

   "Bond energies (meta) GGAs%LAKx"
      Type:
         float

      Description:
         ?

   "Bond energies (meta) GGAs%LDA(VWN)"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%M06-L"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%M11-L"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%mPBE"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%mPBEKCIS"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%mPW"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%MS0"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%MS1"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%MS2"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%MVS"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%MVSx"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%OLYP"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%OPBE"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%OPerdew"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%PBE"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%PBEsol"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%PKZB"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%PKZBx-KCIScor"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%PW91"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%revPBE"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%revTPSS"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%RGE2"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%RPBE"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%SCAN"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%SCANc"
      Type:
         float

      Description:
         ?

   "Bond energies (meta) GGAs%SCANx"
      Type:
         float

      Description:
         ?

   "Bond energies (meta) GGAs%SOGGA"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%SOGGA11"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%SSB-D"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%TASK"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%TASKCC"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%TASKCCALDA"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%TASKLDA"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%TASKSCAN"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%TASKxc"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%tau-HCTH"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%TPSS"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%VS98"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%VS98-x(xc)"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%VS98-x-only"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "Bond energies (meta) GGAs%XLYP"
      Type:
         float

      Description:
         .

      Unit:
         hartree


Bond energy terms
-----------------

KF Section: Bond energy terms
   **Content:** Bond energy terms.

   "Bond energy terms%Dispersion"
      Type:
         float

      Description:
         Empirical dispersion contribution to the bond energy.

      Unit:
         hartree

   "Bond energy terms%Electric field"
      Type:
         float

      Description:
         External electric field contribution to the bond energy.

      Unit:
         hartree

   "Bond energy terms%Electrostatic"
      Type:
         float

      Description:
         Electrostatic contribution to the bond energy. This is about
         bringing together the spherical atoms at their positions in
         the system. The deformation density is not in this term.

      Unit:
         hartree

   "Bond energy terms%Hubbard Energy"
      Type:
         float

      Description:
         Hubbard model contribution to the bond energy.

      Unit:
         hartree

   "Bond energy terms%Kinetic energy"
      Type:
         float

      Description:
         Kinetic energy contribution to the bond energy.

      Unit:
         hartree

   "Bond energy terms%Madelung"
      Type:
         float

      Description:
         Madelung contribution to the bond energy. Is only nonzero
         when charged atoms are used (never).

      Unit:
         hartree

   "Bond energy terms%Post SCF correlation"
      Type:
         float

      Description:
         ?

      Unit:
         hartree

   "Bond energy terms%RPAxc"
      Type:
         float

      Description:
         ?

      Unit:
         hartree

   "Bond energy terms%Solvation"
      Type:
         float

      Description:
         Solvation model contribution to the bond energy.

      Unit:
         hartree

   "Bond energy terms%V(atomic)\*rho(def)"
      Type:
         float

      Description:
         Contribution to the electrostatic interaction due to the
         deformation density.

      Unit:
         hartree

   "Bond energy terms%V(def)\*err"
      Type:
         float

      Description:
         Fit error correction to the electrostatic interaction.

      Unit:
         hartree

   "Bond energy terms%V(def)\*rho(def)"
      Type:
         float

      Description:
         Contribution to the electrostatic interaction due to the
         deformation density..

      Unit:
         hartree

   "Bond energy terms%XC"
      Type:
         float

      Description:
         XC contribution to the bond energy.

      Unit:
         hartree


BZcell(primitive cell)
----------------------

KF Section: BZcell(primitive cell)
   **Content:** The Brillouin zone of the primitive cell.

   "BZcell(primitive cell)%boundaries"
      Type:
         float_array

      Description:
         Normal vectors for the boundaries.

      Shape:
         [ndim, nboundaries]

   "BZcell(primitive cell)%distances"
      Type:
         float_array

      Description:
         Distance to the boundaries.

      Shape:
         [nboundaries]

   "BZcell(primitive cell)%idVerticesPerBound"
      Type:
         int_array

      Description:
         The indices of the vertices per bound.

      Shape:
         [nvertices, nboundaries]

   "BZcell(primitive cell)%latticeVectors"
      Type:
         float_array

      Description:
         The lattice vectors.

      Shape:
         [3, :]

   "BZcell(primitive cell)%nboundaries"
      Type:
         int

      Description:
         The nr. of boundaries for the cell.

   "BZcell(primitive cell)%ndim"
      Type:
         int

      Description:
         The nr. of lattice vectors spanning the Wigner-Seitz cell.

   "BZcell(primitive cell)%numVerticesPerBound"
      Type:
         int_array

      Description:
         The nr. of vertices per bound.

      Shape:
         [nboundaries]

   "BZcell(primitive cell)%nvertices"
      Type:
         int

      Description:
         The nr. of vertices of the cell.

   "BZcell(primitive cell)%vertices"
      Type:
         float_array

      Description:
         The vertices of the bounds.

      Unit:
         a.u.

      Shape:
         [ndim, nvertices]


COSMO
-----

KF Section: COSMO
   **Content:** COSMO solvation model.

   "COSMO%amat"
      Type:
         float_array

      Description:
         The matrix that defines the cosmo solution.

      Shape:
         [npUnique, npUnique]

   "COSMO%amatDiag"
      Type:
         float_array

      Description:
         Diagonal part of the matrix that defines the cosmo solution.

      Shape:
         [npUnique]

   "COSMO%cellSurfDistances"
      Type:
         float_array

      Description:
         Distance to the cosmo surface: nearest COSMO point to a cell
         coordinate.

      Shape:
         [ncell]

   "COSMO%fscal"
      Type:
         float

      Description:
         Solvent dependent scaling factor.

   "COSMO%isAtomSym"
      Type:
         int_array

      Description:
         Each point may belong to a maximum of noper atoms (i.e. is
         shared). This affects the gradients. Most points belong to
         one atom.

      Shape:
         [Nr. of operators, npSym]

   "COSMO%ncell"
      Type:
         int

      Description:
         Number of cells.

   "COSMO%nequiv"
      Type:
         int_array

      Description:
         Each unique point may stand for several ones.

      Shape:
         [npUnique]

   "COSMO%npSym"
      Type:
         int

      Description:
         Number of symmetric points.

   "COSMO%npUnique"
      Type:
         int

      Description:
         Number of unique symmetric points.

   "COSMO%Nr. of operators"
      Type:
         int

      Description:
         Number of symmetry operators.

   "COSMO%Number of Segments"
      Type:
         int

      Description:
         Number of segments that form the COSMO surface.

   "COSMO%pointsMap"
      Type:
         int_array

      Description:
         Each point maps to another point under symmetry operations.

      Shape:
         [Nr. of operators, npSym]

   "COSMO%qSym"
      Type:
         float_array

      Description:
         COSMO charges in the symmetric points.

      Shape:
         [npSym]

   "COSMO%qUnique"
      Type:
         float_array

      Description:
         COSMO charges in the unique points.

      Shape:
         [npUnique]

   "COSMO%Segment Charge Density"
      Type:
         float_array

      Description:
         COSMO charges divided by the segment surfaces.

      Unit:
         bohr

      Shape:
         [Number of Segments]

   "COSMO%Segment Coordinates"
      Type:
         float_array

      Description:
         Coordinates of the segments.

      Unit:
         bohr

      Shape:
         [3, Number of Segments]

   "COSMO%uniqueToFullIndex"
      Type:
         int_array

      Description:
         ipSym=uniqueToFullIndex(ipUnique).

      Shape:
         [npUnique]

   "COSMO%xyzaSym"
      Type:
         float_array

      Description:
         Symmetric COSMO points coordinates and area, obtained by
         applying the operators on the original points, and removing
         duplicates.

      Shape:
         [4, npSym]

   "COSMO%xyzaUnique"
      Type:
         float_array

      Description:
         Unique symmetric COSMO points coordinates and area.

      Shape:
         [4, npUnique]


CriticalPoints
--------------

KF Section: CriticalPoints
   **Content:** Data related to the Critical Points of the AIM Local
   Analysis.

   "CriticalPoints%Atom association"
      Type:
         int_array

      Description:
         Atom associated with each CP.

   "CriticalPoints%Atoms Bonded at CP"
      Type:
         int_array

      Description:
         Atoms bonded at the CP.

   "CriticalPoints%Atoms Bonded with CP"
      Type:
         int_array

      Description:
         Atoms bonded WITH CP.

   "CriticalPoints%Atoms in Cage"
      Type:
         int_array

      Description:
         Size of the cage, cp associated, atoms in the ring.

   "CriticalPoints%Atoms in Rings"
      Type:
         int_array

      Description:
         Size of the ring, cp associated, atoms in the ring.

   "CriticalPoints%Bond length"
      Type:
         float_array

      Description:
         ?

   "CriticalPoints%Energy components"
      Type:
         float_array

      Description:
         Gb, Vb, Hb (Abramov), Ex, Ec (ueg), Delta (ex, ec, et), Pxc,
         Qxc

   "CriticalPoints%GLDDQME"
      Type:
         float_array

      Description:
         Gradient, Laplacian, Diamond, QDialapl, Metallicity,
         Ellipticity

   "CriticalPoints%Grid change"
      Type:
         bool

      Description:
         Does the grid change for the AIM analysis?

   "CriticalPoints%Info warning vector"
      Type:
         int_array

      Description:
         Info status of every Critical Point.

   "CriticalPoints%Inhomogeneity"
      Type:
         float_array

      Description:
         Delta u, Delta s, Delta t, Inhom s, Inhom ex

   "CriticalPoints%New grid spacing"
      Type:
         float

      Description:
         Grid spacing used for the AIM analysis.

   "CriticalPoints%Number of Bond CP"
      Type:
         int

      Description:
         Bond Attractors.

   "CriticalPoints%Number of Cage CP"
      Type:
         int

      Description:
         Cage Attractors.

   "CriticalPoints%Number of Non-Nuclear CP"
      Type:
         int

      Description:
         Non-Nuclear Attractors.

   "CriticalPoints%Number of Nuclear CP"
      Type:
         int

      Description:
         Nuclear Attractors.

   "CriticalPoints%Number of Ring CP"
      Type:
         int

      Description:
         Ring Attractors.

   "CriticalPoints%Poincare-Hopf relationship"
      Type:
         bool

      Description:
         Poincare-Hopf relationship

   "CriticalPoints%Type of CP"
      Type:
         int_array

      Description:
         Type of every CP.


DataForVoronoiGrid
------------------

KF Section: DataForVoronoiGrid
   **Content:** ?

   "DataForVoronoiGrid%alfas"
      Type:
         float_array

      Description:
         ?

   "DataForVoronoiGrid%npowx"
      Type:
         int

      Description:
         ?


Dependency
----------

KF Section: Dependency
   **Content:** ?

   "Dependency%minNBasOrth"
      Type:
         int

      Description:
         ?

   "Dependency%nBasOrthPerKun"
      Type:
         int_array

      Description:
         ?


DFTHalf
-------

KF Section: DFTHalf
   **Content:** Information for the DFTB 1/2 method to improve the
   band gap. It is about adding something to the SCF potential.

   "DFTHalf%V_type_*"
      Type:
         float_array

      Description:
         Spherical potential for an atom of a certain type (atomic
         number).

      Unit:
         a.u.

      Shape:
         [:]


DFTHalfPreparation
------------------

KF Section: DFTHalfPreparation
   **Content:** Analysis on which atom (types) contribute to the TOVB.
   These can be activated in a DFT 1/2 calculation.

   "DFTHalfPreparation%ActiveAtomNames"
      Type:
         lchar_string_array

      Description:
         Names of the active atom types.

   "DFTHalfPreparation%ActiveAtomTypes"
      Type:
         int_array

      Description:
         Which atom (types, band style) should be active in the next
         DFT 1/2 run?

   "DFTHalfPreparation%ActiveAtomTypesLValue"
      Type:
         int_array

      Description:
         For the active atoms 1/2 an electron should be removed from a
         certain atomic orbital. Not possible to use this suggestion
         right now (it will be simply the HOMO of that atom).

   "DFTHalfPreparation%Error message"
      Type:
         string

      Description:
         An error message in case something goes wrong.

   "DFTHalfPreparation%Success"
      Type:
         bool

      Description:
         Whether the preparation step was successful.


dos
---

KF Section: dos
   **Content:** Mainly configuration options for the band DOS code.

   "dos%dfermi"
      Type:
         float

      Description:
         Uncertainty in the Fermi energy. Depending on the occupation
         strategy this can be a large number, for instance if it may
         be arbitrarily anywhere in a gap.

      Unit:
         hartree

   "dos%efdirc"
      Type:
         float_array

      Description:
         Energies used for fermi energy averaging. (only leading
         1:nfdirc part is used)

      Unit:
         hartree

      Shape:
         [nfdirc]

   "dos%efermi"
      Type:
         float

      Description:
         Fermi energy.

      Unit:
         hartree

   "dos%entropy correction"
      Type:
         float

      Description:
         Entropy energy from the finite electronic temperature.

      Unit:
         hartree

   "dos%ifragdos"
      Type:
         int_array

      Description:
         For each dos part the fragment number. Any atom not present
         in these fragments is handled .... as an atom.

      Shape:
         [nfragdos]

   "dos%nband_dosplot"
      Type:
         int

      Description:
         Number of bands used for the DOS.

   "dos%nfdirc"
      Type:
         int

      Description:
         DOS is sampled at several energies at once, and (weight)
         averaged over them.

   "dos%nfragdos"
      Type:
         int

      Description:
         Number of parts to be used for the DOS analysis. Normally
         (nfragdos=0) the atoms are the building blocks but larger
         fragments can also be used, like the MOs of a molecule. The
         fragments may cover only a part of the whole system, the rest
         will be atom based.

   "dos%SpinDependentFermiEnergies"
      Type:
         float_array

      Description:
         Fermi energy per spin component, only when nspin==2.

      Unit:
         hartree

      Shape:
         [2]

   "dos%T(V+C/D+C)"
      Type:
         float_array

      Description:
         Trafo from the full V+C basis to the DOS basis.

      Unit:
         hartree

      Shape:
         [SystType%nbas+SystType%ncores,
         SystType%nbas+SystType%ncores, 2, kspace%kuniqu]

   "dos%T(V+C/D+C)\*\*-1"
      Type:
         float_array

      Description:
         Inverse trafo from the full V+C basis to the DOS basis. Note:
         it appears that this variable is created but never filled out
         with actual data.

      Unit:
         hartree

   "dos%wfdirc"
      Type:
         float_array

      Description:
         Weights used for fermi energy averaging.

      Shape:
         [nfdirc]


DOS
---

KF Section: DOS
   **Content:** Info regarding the DOS

   "DOS%Atom per basis function"
      Type:
         int_array

      Description:
         Atom index per basis function.

   "DOS%COOP per basis pair"
      Type:
         float_array

      Description:
         COOP per basis pair.

      Shape:
         [nEnergies, nSpin, :, :]

   "DOS%DeltaE"
      Type:
         float

      Description:
         The energy difference between sampled DOS energies. When
         there is no DOS at all a certain energy range can be skipped.

      Unit:
         hartree

   "DOS%DOS per basis function"
      Type:
         float_array

      Description:
         DOS contributions per basis function, based on Mulliken
         analysis.

      Shape:
         [nEnergies, nSpin, :]

   "DOS%Energies"
      Type:
         float_array

      Description:
         The energies at which the DOS is sampled.

      Unit:
         hartree

      Shape:
         [nEnergies]

   "DOS%Fermi Energy"
      Type:
         float

      Description:
         The fermi energy.

      Unit:
         hartree

   "DOS%IntegrateDeltaE"
      Type:
         bool

      Description:
         If enabled it means that the DOS is integrated over intervals
         of DeltaE. Sharp delta function like peaks cannot be missed
         this way.

   "DOS%L-value per basis function"
      Type:
         int_array

      Description:
         quantum number l for all basis functions.

   "DOS%M-value per basis function"
      Type:
         int_array

      Description:
         quantum number m for all basis functions.

   "DOS%nEnergies"
      Type:
         int

      Description:
         The nr. of energies to use to sample the DOS.

   "DOS%nSpin"
      Type:
         int

      Description:
         The number of spin components for the DOS.

      Possible values:
         [1, 2]

   "DOS%Overlap population per basis pai"
      Type:
         float_array

      Description:
         ? note that the word 'pair' is cut of due to the finite
         length of the kf variables name...

   "DOS%Population per basis function"
      Type:
         float_array

      Description:
         ?

   "DOS%Symmetry per basis function"
      Type:
         int_array

      Description:
         ?

   "DOS%Total DOS"
      Type:
         float_array

      Description:
         The total DOS.

      Shape:
         [nEnergies, nSpin]


DOS_Phonons
-----------

KF Section: DOS_Phonons
   **Content:** Phonon Density of States

   "DOS_Phonons%DeltaE"
      Type:
         float

      Description:
         The energy difference between sampled DOS energies. When
         there is no DOS at all a certain energy range can be skipped.

      Unit:
         hartree

   "DOS_Phonons%Energies"
      Type:
         float_array

      Description:
         The energies at which the DOS is sampled.

      Unit:
         hartree

      Shape:
         [nEnergies]

   "DOS_Phonons%Fermi Energy"
      Type:
         float

      Description:
         The fermi energy.

      Unit:
         hartree

   "DOS_Phonons%IntegrateDeltaE"
      Type:
         bool

      Description:
         If enabled it means that the DOS is integrated over intervals
         of DeltaE. Sharp delta function like peaks cannot be missed
         this way.

   "DOS_Phonons%nEnergies"
      Type:
         int

      Description:
         The nr. of energies to use to sample the DOS.

   "DOS_Phonons%nSpin"
      Type:
         int

      Description:
         The number of spin components for the DOS.

      Possible values:
         [1, 2]

   "DOS_Phonons%Total DOS"
      Type:
         float_array

      Description:
         The total DOS.

      Shape:
         [nEnergies, nSpin]


EffectiveMass
-------------

KF Section: EffectiveMass
   **Content:** In the effective mass approximation the curvature of
   the bands is a measure of the charge mobility. The curvature is
   obtained by numerical differentiation. The mass is the inverse of
   the curvature.

   "EffectiveMass%EffectiveMasses"
      Type:
         float_array

      Description:
         Inverse curvatures at the extrema. Several bands may be
         sampled at once.

      Unit:
         a.u.

      Shape:
         [Molecule%nLatticeVectors, MaxNBands, nKPoints, nSpin]

   "EffectiveMass%ErrorEffectiveMasses"
      Type:
         float_array

      Description:
         Estimated errors from using two different step sizes for
         finite difference calculations.

      Unit:
         a.u.

      Shape:
         [Molecule%nLatticeVectors, MaxNBands, nKPoints, nSpin]

   "EffectiveMass%iBandHigh"
      Type:
         int_array

      Description:
         See comment for iBandLow.

      Shape:
         [nKPoints]

   "EffectiveMass%iBandLow"
      Type:
         int_array

      Description:
         For point k bands iBandLo(k) to iBandHi(k) are considered

      Shape:
         [nKPoints]

   "EffectiveMass%kCoordinates"
      Type:
         float_array

      Description:
         The coordinates in k-space of the top of the valence band(s)
         or bottom of conduction band(s).

      Unit:
         1/bohr

      Shape:
         [Molecule%nLatticeVectors, nKPoints]

   "EffectiveMass%MaxNBands"
      Type:
         int

      Description:
         Maximum number of curvatures calculated for all k points.

   "EffectiveMass%nKPoints"
      Type:
         int

      Description:
         The number of k points for which the effective mass is
         calculated. These should always be extrema (minimum or
         maximum) of the bands.

   "EffectiveMass%nSpin"
      Type:
         int

      Description:
         If 1: spin restricted calculation. For unrestricted results
         it has the value of 2.

      Possible values:
         [1, 2]


eigensystem
-----------

KF Section: eigensystem
   **Content:** Information about the eigensystem.

   "eigensystem%decoulpsi#"
      Type:
         float

      Description:
         Coulomb energy contribution to the bond energy according to
         psi_0. (or psi_1, etc. for Relief terms).

      Unit:
         hartree

   "eigensystem%dekinpsi#"
      Type:
         float

      Description:
         Kinetic energy contribution to the bond energy according to
         psi_0 (or psi_1, etc. for Relief terms).

      Unit:
         hartree

   "eigensystem%ebindpsi#"
      Type:
         float_array

      Description:
         Bond energy according to psi_0 (for 14 hardcoded
         functionals)). In case of Relief analysis there are not only
         psi_0, but also psi_1, etc. corresponding to Fock matrices
         that are partially set to zero.

      Unit:
         hartree

      Shape:
         [14]

   "eigensystem%eigval"
      Type:
         float_array

      Description:
         Eigenvalues for all unique k-points.

      Shape:
         [nband, nspin, kspace%kuniqu]

   "eigensystem%eMinMax"
      Type:
         float_array

      Description:
         Minimum and maximum for all bands.

      Shape:
         [2, nband, nspin]

   "eigensystem%hubbardOccupations"
      Type:
         float_array

      Description:
         Occupations for the hubbard model.

      Shape:
         [SystType%nbas, SystType%nspin]

   "eigensystem%isHubbardOrb"
      Type:
         bool_array

      Description:
         Whether an orbital is active in the Hubbard model.

      Shape:
         [SystType%nbas]

   "eigensystem%nband"
      Type:
         int

      Description:
         Number of stored bands. This is smaller than or equal to the
         number of valence basis functions.

   "eigensystem%nband_occ"
      Type:
         int

      Description:
         Number of bands with non zero occupations.

   "eigensystem%nspin"
      Type:
         int

      Description:
         Number of spin components

      Possible values:
         [1, 2]

   "eigensystem%occful"
      Type:
         float_array

      Description:
         Occupation numbers for full bands in all k-points. Second
         component only used when nspin=2

      Shape:
         [kspace%kt, 2]

   "eigensystem%occup"
      Type:
         float_array

      Description:
         Occupation numbers for the bands in all unique k-points.

      Shape:
         [nband_occ, nspin, kspace%kuniqu]

   "eigensystem%occupationPerBandAndSpin"
      Type:
         float_array

      Description:
         Occupations per band and spin.

      Shape:
         [nband, nspin]

   "eigensystem%PEDAocc"
      Type:
         float_array

      Description:
         Occupations to be used.

   "eigensystem%T(VOC/FOC3)"
      Type:
         float_array

      Description:
         Transformation (real/imag) from the VOC to the final fragment
         basis (FOC3). Does not allow for nspin=2.

      Shape:
         [SystType%nbas, SystType%nbas, 2, kspace%kuniqu]


ElectrostaticEmbeddingType
--------------------------

KF Section: ElectrostaticEmbeddingType
   **Content:** Electrostatic embedding.

   "ElectrostaticEmbeddingType%eeAttachTo"
      Type:
         int_array

      Description:
         UNUSED IN AMS>=2026. A multipole may be attached to an atom.
         This influences the energy gradient.

   "ElectrostaticEmbeddingType%eeChargeWidth"
      Type:
         float

      Description:
         If charge broadening was used for external charges, this
         represents the width of the charge distribution.

   "ElectrostaticEmbeddingType%eeEField"
      Type:
         float_array

      Description:
         The external homogeneous electric field.

      Unit:
         hartree/(e*bohr)

      Shape:
         [3]

   "ElectrostaticEmbeddingType%eeLatticeVectors"
      Type:
         float_array

      Description:
         UNUSED IN AMS>=2026. The lattice vectors used for the
         external point- or multipole- charges.

      Unit:
         bohr

      Shape:
         [3, eeNLatticeVectors]

   "ElectrostaticEmbeddingType%eeMulti"
      Type:
         float_array

      Description:
         The values of the external point- or multipole- charges.

      Unit:
         a.u.

      Shape:
         [eeNZlm, eeNMulti]

   "ElectrostaticEmbeddingType%eeNLatticeVectors"
      Type:
         int

      Description:
         UNUSED IN AMS>=2026. The number of lattice vectors for the
         external point- or multipole- charges.

   "ElectrostaticEmbeddingType%eeNMulti"
      Type:
         int

      Description:
         The number of external point- or multipole- charges.

   "ElectrostaticEmbeddingType%eeNZlm"
      Type:
         int

      Description:
         When external point- or multipole- charges are used, this
         represents the number of spherical harmonic components. E.g.
         if only point charges were used, eeNZlm=1 (s-component only).
         If point charges and dipole moments were used, eeNZlm=4 (s,
         px, py and pz).

   "ElectrostaticEmbeddingType%eeUseChargeBroadening"
      Type:
         bool

      Description:
         Whether or not the external charges are point-like or
         broadened.

   "ElectrostaticEmbeddingType%eeXYZ"
      Type:
         float_array

      Description:
         The position of the external point- or multipole- charges.

      Unit:
         bohr

      Shape:
         [3, eeNMulti]


Energy gradients
----------------

KF Section: Energy gradients
   **Content:** Various terms contributing to the energy gradients.

   "Energy gradients%Cosmo"
      Type:
         float_array

      Description:
         COSMO solvation energy contribution to the gradients (at
         fixed density matrix).

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "Energy gradients%Dispersion"
      Type:
         float_array

      Description:
         Empirical dispersion energy contribution to the gradients (at
         fixed density matrix).

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "Energy gradients%Electric field"
      Type:
         float_array

      Description:
         External electric field contribution to the gradients (at
         fixed density matrix).

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "Energy gradients%Electrostatic energy"
      Type:
         float_array

      Description:
         Non-pair electrostatic energy contribution to the gradients
         (at fixed density matrix).

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "Energy gradients%Kinetic energy"
      Type:
         float_array

      Description:
         Kinetic energy contribution to the gradients (at fixed
         density matrix).

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "Energy gradients%P Matrix"
      Type:
         float_array

      Description:
         Density matrix contribution to the gradients (pulay term).

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "Energy gradients%Pair interactions"
      Type:
         float_array

      Description:
         Electrostatic pair energy contribution to the gradients.
         Follows from purely spherical pair contributions.

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "Energy gradients%Total"
      Type:
         float_array

      Description:
         Total energy gradients.

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "Energy gradients%XC energy"
      Type:
         float_array

      Description:
         XC energy contribution to the gradients (at fixed density
         matrix).

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]


Energy stress tensor
--------------------

KF Section: Energy stress tensor
   **Content:** The stress tensor is the energy derivative with
   respect to strains, divided by the volume. They can and are
   obtained from energy derivatives along symmetric strain modes.

   "Energy stress tensor%a1LatticeStrains"
      Type:
         float_array

      Description:
         Totally symmetric strains.

      Unit:
         bohr

      Shape:
         [Molecule%nLatticeVectors, Molecule%nLatticeVectors,
         nA1LatticeStrains]

   "Energy stress tensor%at def"
      Type:
         float_array

      Description:
         At-def energy contribution to the stress tensor.

      Unit:
         a.u.

      Shape:
         [Molecule%nLatticeVectors, Molecule%nLatticeVectors]

   "Energy stress tensor%at def(modeSD)"
      Type:
         float_array

      Description:
         At-def contribution to the symmetric strain mode derivatives.

      Unit:
         a.u.

      Shape:
         [nA1LatticeStrains]

   "Energy stress tensor%def def"
      Type:
         float_array

      Description:
         Def def (electrostatic) energy contribution to the stress
         tensor.

      Unit:
         a.u.

      Shape:
         [Molecule%nLatticeVectors, Molecule%nLatticeVectors]

   "Energy stress tensor%def def(modeSD)"
      Type:
         float_array

      Description:
         Def-def contribution to the symmetric strain mode
         derivatives.

      Unit:
         a.u.

      Shape:
         [nA1LatticeStrains]

   "Energy stress tensor%Dispersion"
      Type:
         float_array

      Description:
         Empirical dispersion energy contribution to the stress
         tensor.

      Unit:
         a.u.

      Shape:
         [Molecule%nLatticeVectors, Molecule%nLatticeVectors]

   "Energy stress tensor%Dispersion(modeSD)"
      Type:
         float_array

      Description:
         Empirical dispersion contribution to the symmetric strain
         mode derivatives.

      Unit:
         a.u.

      Shape:
         [nA1LatticeStrains]

   "Energy stress tensor%Electrostatic"
      Type:
         float_array

      Description:
         Electrostatic energy contribution to the stress tensor.

      Unit:
         a.u.

      Shape:
         [Molecule%nLatticeVectors, Molecule%nLatticeVectors]

   "Energy stress tensor%Electrostatic pair"
      Type:
         float_array

      Description:
         Electrostatic pair energy contribution to the stress tensor.

      Unit:
         a.u.

      Shape:
         [Molecule%nLatticeVectors, Molecule%nLatticeVectors]

   "Energy stress tensor%Electrostatic pair(modeSD)"
      Type:
         float_array

      Description:
         Electrostatic pair contribution to the symmetric strain mode
         derivatives.

      Unit:
         a.u.

      Shape:
         [nA1LatticeStrains]

   "Energy stress tensor%Electrostatic(modeSD)"
      Type:
         float_array

      Description:
         Electrostatic contribution to the symmetric strain mode
         derivatives.

      Unit:
         a.u.

      Shape:
         [nA1LatticeStrains]

   "Energy stress tensor%Kinetic"
      Type:
         float_array

      Description:
         Kinetic energy contribution to the stress tensor.

      Unit:
         a.u.

      Shape:
         [Molecule%nLatticeVectors, Molecule%nLatticeVectors]

   "Energy stress tensor%Kinetic(modeSD)"
      Type:
         float_array

      Description:
         Kinetic energy contribution to the mode derivative.

      Unit:
         a.u.

      Shape:
         [nA1LatticeStrains]

   "Energy stress tensor%nA1LatticeStrains"
      Type:
         int

      Description:
         Number of symmetric displacements (modes).

   "Energy stress tensor%P Mat"
      Type:
         float_array

      Description:
         Density matrix contribution to the stress tensor.

      Unit:
         a.u.

      Shape:
         [Molecule%nLatticeVectors, Molecule%nLatticeVectors]

   "Energy stress tensor%P Mat(modeSD)"
      Type:
         float_array

      Description:
         Density matrix contribution to the symmetric strain mode
         derivatives.

      Unit:
         a.u.

      Shape:
         [nA1LatticeStrains]

   "Energy stress tensor%Stress Tensor"
      Type:
         float_array

      Description:
         Stress tensor, dE/de per volume/surface/distance (3D/2D/1D).

      Unit:
         a.u.

      Shape:
         [Molecule%nLatticeVectors, Molecule%nLatticeVectors]

   "Energy stress tensor%Total"
      Type:
         float_array

      Description:
         Stress tensor.

      Unit:
         a.u.

      Shape:
         [Molecule%nLatticeVectors, Molecule%nLatticeVectors]

   "Energy stress tensor%Total(modeSD)"
      Type:
         float_array

      Description:
         Symmetric strain mode derivatives.

      Unit:
         a.u.

      Shape:
         [nA1LatticeStrains]

   "Energy stress tensor%XC"
      Type:
         float_array

      Description:
         XC energy contribution to the stress tensor.

      Unit:
         a.u.

      Shape:
         [Molecule%nLatticeVectors, Molecule%nLatticeVectors]

   "Energy stress tensor%XC(modeSD)"
      Type:
         float_array

      Description:
         XC contribution to the symmetric strain mode derivatives.

      Unit:
         a.u.

      Shape:
         [nA1LatticeStrains]


Energy terms
------------

KF Section: Energy terms
   **Content:** Various terms contributing to the energy.

   "Energy terms%ecor(atoms)"
      Type:
         float_array

      Description:
         Exchange plus correlation (atomic correction )terms for the
         sum of spherical atoms. These are hardcoded total XC
         functionals such as Becke88X+PW91C.

      Unit:
         hartree

      Shape:
         [14]

   "Energy terms%ekin(atoms)"
      Type:
         float

      Description:
         Kinetic (valence) energy for the sum of spherical atoms.

      Unit:
         hartree

   "Energy terms%elstt"
      Type:
         float

      Description:
         Electrostatic interaction energy between the spherical atoms.

      Unit:
         hartree

   "Energy terms%emadel"
      Type:
         float

      Description:
         Madelung energy in case charged spherical atoms are used (by
         default never).

      Unit:
         hartree

   "Energy terms%etot(atoms)"
      Type:
         float_array

      Description:
         Total energy for the sum of spherical atoms for some
         hardcoded functionals.

      Unit:
         hartree

      Shape:
         [14]

   "Energy terms%excterms(atoms)"
      Type:
         float_array

      Description:
         Exchange and correlation terms for the sum of spherical
         atoms. A term is like Becke88X.

      Unit:
         hartree

      Shape:
         [20]

   "Energy terms%qsett"
      Type:
         float_array

      Description:
         Total charge (number of electrons) per atom set.

      Shape:
         [geometry%natstt]

   "Energy terms%qsetv"
      Type:
         float_array

      Description:
         Valence charge (number of electrons) per atom set.

      Shape:
         [geometry%natstt]


FermiSurface
------------

KF Section: FermiSurface
   **Content:** ?

   "FermiSurface%nDimK"
      Type:
         int

      Description:
         ?

   "FermiSurface%nSimplices"
      Type:
         int

      Description:
         ?

   "FermiSurface%nSpin"
      Type:
         int

      Description:
         ?

   "FermiSurface%nVertices"
      Type:
         int

      Description:
         ?

   "FermiSurface%nVerticesPerSimplex"
      Type:
         int

      Description:
         ?

   "FermiSurface%VerticesCoords"
      Type:
         float_array

      Description:
         ?

   "FermiSurface%VerticesIds"
      Type:
         int_array

      Description:
         ?


fit
---

KF Section: fit
   **Content:** Information for density fitting by STO functions.

   "fit%fit coefficients"
      Type:
         float_array

      Description:
         The deformation density is approximated by these fit
         coefficients. rho(x) = sum_i c_i f_i(x). There are nspinr+1
         components. First one is the sum and the last two the
         separate spin components. Finally nspinr=max(nspin,nspino).

      Shape:
         [nsymft, :]

   "fit%ifitpat"
      Type:
         int_array

      Description:
         If you specify the atom number $i$, as on input, and the fit
         function on that atom $j$, the number of the fit function is
         {     t ifitpat(j,i)}.

      Shape:
         [SystType%nfitt, Molecule%nAtoms]

   "fit%ifitpati"
      Type:
         int_array

      Description:
         If you know the fit function $k$, it was function {     t
         ifitpati(2,$k$)} on atom {    t ifitpati(1,$k$)}.

      Shape:
         [2, SystType%nfitt]

   "fit%ilmfit"
      Type:
         int_array

      Description:
         Atom index (internal order), l-value, and m-value for all fit
         functions.

      Shape:
         [3, SystType%nfitt]

   "fit%ilsymfit"
      Type:
         int_array

      Description:
         The atoms set, ilsymft(1,:), and the l value, ilsymft(2,:),
         for all symmetric functions.

      Shape:
         [2, nsymft]

   "fit%lambda"
      Type:
         float_array

      Description:
         Lagrange multiplier needed to enforce charge neutrality.

   "fit%method"
      Type:
         int

      Description:
         Switch for the method to be used. 0: automatic, 1: inverse,
         2: conj-grad, 3: divide-and fit.

      Possible values:
         [0, 1, 2, 3]

   "fit%nforth"
      Type:
         int

      Description:
         Number of fit functions after orthonormalization.

   "fit%nsymft"
      Type:
         int

      Description:
         Number of symmetric fit function combinations.

   "fit%orthonormal_fit"
      Type:
         bool

      Description:
         The fit basis may be transformed to an orthonormal set.

   "fit%projFitRhoDef"
      Type:
         float_array

      Description:
         Projection of the deformation density on the fit functions.

      Shape:
         [nsymft]

   "fit%qfit"
      Type:
         float_array

      Description:
         Charge (integrals) of the fit functions. Only non-zero for
         s-functions.

      Shape:
         [nsymft]


fragment
--------

KF Section: fragment
   **Content:** A system can be built up from fragments, allowing an
   energy decomposition. The bonding energy will be with respect to
   the fragments.

   "fragment%deltaShift(standard)"
      Type:
         float_array

      Description:
         How the atoms were (lattice) shifted to match the positions
         in the fragments.

      Unit:
         bohr

      Shape:
         [3, Molecule%nAtoms]

   "fragment%filenames"
      Type:
         ftl_string_array

      Description:
         Fragment kf files.

      Shape:
         [nfrag]

   "fragment%FragOcc#"
      Type:
         float_array

      Description:
         Occupations for a fragment in the final basis.

      Shape:
         [SystType%nbas, SystType%nspin]

   "fragment%ifrgat"
      Type:
         int_array

      Description:
         The atom mapping from fragment to atoms in the final system.

      Shape:
         [Molecule%nAtoms, nfrag]

   "fragment%kequif"
      Type:
         int_array

      Description:
         How k points in the final system map to k points of the
         fragments.

      Shape:
         [kspace%kuniqu, nfrag]

   "fragment%lShift"
      Type:
         bool

      Description:
         Whether some atoms needed shifting, affecting the Bloch phase
         factor. Only relevant when the number of k-points is larger
         than one.

   "fragment%nfrag"
      Type:
         int

      Description:
         Number of fragments.

   "fragment%nfragocc"
      Type:
         int_array

      Description:
         Energy ordered orbitals may be divided into three parts 1:
         occupied, 2: virtual, 3: sea (very high lying orbitals).
         Normally the sea is empty.

      Shape:
         [3, nfrag, SystType%nspin, kspace%kuniqu]


FuzzyUnitCell
-------------

KF Section: FuzzyUnitCell
   **Content:** Becke-style unit cell partition function.

   "FuzzyUnitCell%CoordsFuzzyAtoms"
      Type:
         float_array

      Description:
         Coordinates of the atoms inside the region where the fuzzy
         unit cell is not zero.

      Shape:
         [3, nFuzzyAtoms]

   "FuzzyUnitCell%nCells"
      Type:
         int

      Description:
         Number of cells needed for a fuzzy cell summation.

   "FuzzyUnitCell%nFuzzyAtoms"
      Type:
         int

      Description:
         Number of atoms inside the region where the fuzzy unit cell
         is not zero.

   "FuzzyUnitCell%PartitionFunctionOnAtoms"
      Type:
         float_array

      Description:
         Value of the partition function at the atomic positions.

      Shape:
         [nFuzzyAtoms]

   "FuzzyUnitCell%qFuzzyAtoms"
      Type:
         float_array

      Description:
         Nuclear charges (atom number) of the atoms inside the region
         where the fuzzy unit cell is not zero.

      Shape:
         [nFuzzyAtoms]

   "FuzzyUnitCell%UnitCellAtomIndex"
      Type:
         int_array

      Description:
         Cell index for all the fuzzy atoms.

      Shape:
         [nFuzzyAtoms]

   "FuzzyUnitCell%xyzCells"
      Type:
         float_array

      Description:
         Coordinates of the cells needed for the fuzzy cell summation.

      Shape:
         [3, nCells]


General
-------

KF Section: General
   **Content:** General information about the BAND calculation.

   "General%account"
      Type:
         string

      Description:
         Name of the account from the license

   "General%engine input"
      Type:
         string

      Description:
         The text input of the engine.

   "General%engine messages"
      Type:
         string

      Description:
         Message from the engine. In case the engine fails to solves,
         this may contains extra information on why.

   "General%file-ident"
      Type:
         string

      Description:
         The file type identifier, e.g. RKF, RUNKF, TAPE21...

   "General%jobid"
      Type:
         int

      Description:
         Unique identifier for the job.

   "General%program"
      Type:
         string

      Description:
         The name of the program/engine that generated this kf file.

   "General%release"
      Type:
         string

      Description:
         The version of the program that generated this kf file
         (including svn revision number and date).

   "General%termination status"
      Type:
         string

      Description:
         The termination status. Possible values: 'NORMAL
         TERMINATION', 'NORMAL TERMINATION with warnings',  'NORMAL
         TERMINATION with errors', 'ERROR', 'IN PROGRESS'.

   "General%title"
      Type:
         string

      Description:
         Title of the calculation.

   "General%uid"
      Type:
         string

      Description:
         SCM User ID

   "General%version"
      Type:
         int

      Description:
         Version number?


geometry
--------

KF Section: geometry
   **Content:** Information on the geometry.

   "geometry%Atom map new order"
      Type:
         int_array

      Description:
         From input to internal: internalAtomIndex =
         array(inputAtomIndex).

      Shape:
         [natomt]

   "geometry%Atom map old order"
      Type:
         int_array

      Description:
         From internal to input: inputAtomIndex =
         array(internalAtomIndex).

      Shape:
         [natomt]

   "geometry%atomTypeString"
      Type:
         lchar_string_array

      Description:
         ?.

      Shape:
         [Molecule%nAtoms]

   "geometry%distances(atom sets)"
      Type:
         float_array

      Description:
         Half matrix containing distances between atom sets.

   "geometry%input_lattice"
      Type:
         float_array

      Description:
         The lattice vectors (if any) as specified on input.

      Unit:
         bohr

      Shape:
         [3, 3]

   "geometry%input_xyzatm"
      Type:
         float_array

      Description:
         The coordinates of the atoms as specified on input.

      Unit:
         bohr

      Shape:
         [3, natomt]

   "geometry%itypat"
      Type:
         int_array

      Description:
         The type in the range [1:ntyp] for all atoms.

      Shape:
         [natomt]

   "geometry%mdim"
      Type:
         int

      Description:
         Dimension of the molecule, i.e. 1 for something linear, 2 for
         a flat one.

   "geometry%natom"
      Type:
         int_array

      Description:
         For each set the number of atoms.

      Shape:
         [natstt]

   "geometry%natomt"
      Type:
         int

      Description:
         Number of atoms.

   "geometry%natst"
      Type:
         int_array

      Description:
         Number of atom sets for all types.

      Shape:
         [ntyp]

   "geometry%natstt"
      Type:
         int

      Description:
         Number of atom sets. A set consists of symmetry equivalent
         atoms.

   "geometry%ntyp"
      Type:
         int

      Description:
         Number of types, i.e. atoms with a different basis set, or
         accuracy setting (or different region).

   "geometry%Number of selected atoms"
      Type:
         int

      Description:
         Number of selected atoms.

   "geometry%qatm"
      Type:
         float_array

      Description:
         Charge of the nuclei (almost always the atomic number).

      Shape:
         [ntyp]

   "geometry%qelec"
      Type:
         float

      Description:
         The number of valence electrons (not including a nett charge
         of the system).

   "geometry%qset"
      Type:
         float_array

      Description:
         Valence charge per atom set.

      Shape:
         [natstt]

   "geometry%removeZSymmetry"
      Type:
         bool

      Description:
         Remove z symmetry from the symmetry operator set.

   "geometry%Selected atoms (input order)"
      Type:
         int_array

      Description:
         List of selected atoms.

      Shape:
         [Number of selected atoms]

   "geometry%standard_lattice"
      Type:
         float_array

      Description:
         The lattice vectors (if any) in the standard frame.

      Unit:
         bohr

      Shape:
         [3, 3]

   "geometry%standard_xyzatm"
      Type:
         float_array

      Description:
         The coordinates of the atoms after transforming to the
         standard frame.

      Unit:
         bohr

      Shape:
         [3, natomt]

   "geometry%xyzatm(atoms_in_new_order)"
      Type:
         float_array

      Description:
         The coordinates of the atoms in the internal order.

      Unit:
         bohr

      Shape:
         [3, natomt]


GeomType
--------

KF Section: GeomType
   **Content:** Geometry related info.

   "GeomType%avec"
      Type:
         float_array

      Description:
         The lattice stored as a 3xnLatticeVectors matrix. Only the
         ndimk,ndimk part has meaning.

      Unit:
         bohr

      Shape:
         [kspace%ndim, kspace%ndim]

   "GeomType%bvec"
      Type:
         float_array

      Description:
         The inverse lattice stored as a 3x3 matrix. Only the
         ndimk,ndimk part has meaning.

      Unit:
         1/bohr

      Shape:
         [kspace%ndim, kspace%ndim]

   "GeomType%natomt"
      Type:
         int

      Description:
         Number of atoms. (Same as geometry%natomt)

   "GeomType%natstt"
      Type:
         int

      Description:
         Number of atom sets. A set consists of symmetry equivalent
         atoms. (Same as geometry%natstt)

   "GeomType%ndim"
      Type:
         int

      Description:
         Number of dimensions for the molecule. Water is flat and has
         two dimensions.

   "GeomType%ndimk"
      Type:
         int

      Description:
         Number of dimensions for k-space integration. Normally this
         is the number of lattice vectors.

   "GeomType%noper"
      Type:
         int

      Description:
         Number of symmetry operators (real space). (Same as
         Symmetry%Nr. of operators)

   "GeomType%noperk"
      Type:
         int

      Description:
         Number of symmetry operators (reciprocal space). (Same as
         Symmetry Nr. of operators (k-space))

   "GeomType%ntyp"
      Type:
         int

      Description:
         Number of types, i.e. atoms with a different basis set, or
         accuracy setting (or different region). (Same as
         geometry%ntyp)

   "GeomType%Serializer::type"
      Type:
         string_fixed_length

      Description:
         Information for the Serializer code.

   "GeomType%stdrot"
      Type:
         float_array

      Description:
         Rotation to the standard frame. The point group part (P) of
         x_standard = P x_input + t.

      Shape:
         [3, 3]

   "GeomType%stdvec"
      Type:
         float_array

      Description:
         Translation to the standard frame. The translation part (t)
         of x_standard = P x_input + t.

      Shape:
         [3]


GGA bond terms (c)
------------------

KF Section: GGA bond terms (c)
   **Content:** XC energy terms according to some hardcoded list of
   functionals (correlation part).

   "GGA bond terms (c)%BLYP"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%BOP"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%BP"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%FT97"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%HCTH/120"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%HCTH/147"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%HCTH/407"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%HCTH/93"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%KCIS-modified"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%KCIS-original"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%KT1"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%KT2"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%LAK"
      Type:
         float

      Description:
         ?

   "GGA bond terms (c)%LAKc"
      Type:
         float

      Description:
         ?

   "GGA bond terms (c)%LAKx"
      Type:
         float

      Description:
         ?

   "GGA bond terms (c)%LDA(VWN)"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%M06-L"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%M11-L"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%mPBE"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%mPBEKCIS"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%mPW"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%MS0"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%MS1"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%MS2"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%MVS"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%MVSx"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%OLYP"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%OPBE"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%OPerdew"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%PBE"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%PBEsol"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%PKZB"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%PKZBx-KCIScor"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%PW91"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%revPBE"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%revTPSS"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%RGE2"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%RPBE"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%SCAN"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%SCANc"
      Type:
         float

      Description:
         ?

   "GGA bond terms (c)%SCANx"
      Type:
         float

      Description:
         ?

   "GGA bond terms (c)%SOGGA"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%SOGGA11"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%SSB-D"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%TASK"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%TASKCC"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%TASKCCALDA"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%TASKLDA"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%TASKSCAN"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%TASKxc"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%tau-HCTH"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%TPSS"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%VS98"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%VS98-x(xc)"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%VS98-x-only"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (c)%XLYP"
      Type:
         float

      Description:
         .

      Unit:
         hartree


GGA bond terms (x)
------------------

KF Section: GGA bond terms (x)
   **Content:** XC energy terms according to some hardcoded list of
   functionals (exchange part).

   "GGA bond terms (x)%BLYP"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%BOP"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%BP"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%FT97"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%HCTH/120"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%HCTH/147"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%HCTH/407"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%HCTH/93"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%KCIS-modified"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%KCIS-original"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%KT1"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%KT2"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%LAK"
      Type:
         float

      Description:
         ?

   "GGA bond terms (x)%LAKc"
      Type:
         float

      Description:
         ?

   "GGA bond terms (x)%LAKx"
      Type:
         float

      Description:
         ?

   "GGA bond terms (x)%LDA(VWN)"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%M06-L"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%M11-L"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%mPBE"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%mPBEKCIS"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%mPW"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%MS0"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%MS1"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%MS2"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%MVS"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%MVSx"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%OLYP"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%OPBE"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%OPerdew"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%PBE"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%PBEsol"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%PKZB"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%PKZBx-KCIScor"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%PW91"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%revPBE"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%revTPSS"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%RGE2"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%RPBE"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%SCAN"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%SCANc"
      Type:
         float

      Description:
         ?

   "GGA bond terms (x)%SCANx"
      Type:
         float

      Description:
         ?

   "GGA bond terms (x)%SOGGA"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%SOGGA11"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%SSB-D"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%TASK"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%TASKCC"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%TASKCCALDA"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%TASKLDA"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%TASKSCAN"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%TASKxc"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%tau-HCTH"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%TPSS"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%VS98"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%VS98-x(xc)"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%VS98-x-only"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (x)%XLYP"
      Type:
         float

      Description:
         .

      Unit:
         hartree


GGA bond terms (xc)
-------------------

KF Section: GGA bond terms (xc)
   **Content:** XC energies according to some hardcoded list of
   functionals.

   "GGA bond terms (xc)%BLYP"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%BOP"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%BP"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%FT97"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%HCTH/120"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%HCTH/147"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%HCTH/407"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%HCTH/93"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%KCIS-modified"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%KCIS-original"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%KT1"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%KT2"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%LAK"
      Type:
         float

      Description:
         ?

   "GGA bond terms (xc)%LAKc"
      Type:
         float

      Description:
         ?

   "GGA bond terms (xc)%LAKx"
      Type:
         float

      Description:
         ?

   "GGA bond terms (xc)%LDA(VWN)"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%M06-L"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%M11-L"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%mPBE"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%mPBEKCIS"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%mPW"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%MS0"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%MS1"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%MS2"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%MVS"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%MVSx"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%OLYP"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%OPBE"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%OPerdew"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%PBE"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%PBEsol"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%PKZB"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%PKZBx-KCIScor"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%PW91"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%revPBE"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%revTPSS"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%RGE2"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%RPBE"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%SCAN"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%SCANc"
      Type:
         float

      Description:
         ?

   "GGA bond terms (xc)%SCANx"
      Type:
         float

      Description:
         ?

   "GGA bond terms (xc)%SOGGA"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%SOGGA11"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%SSB-D"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%TASK"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%TASKCC"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%TASKCCALDA"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%TASKLDA"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%TASKSCAN"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%TASKxc"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%tau-HCTH"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%TPSS"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%VS98"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%VS98-x(xc)"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%VS98-x-only"
      Type:
         float

      Description:
         .

      Unit:
         hartree

   "GGA bond terms (xc)%XLYP"
      Type:
         float

      Description:
         .

      Unit:
         hartree


green
-----

KF Section: green
   **Content:** ?

   "green%NOld"
      Type:
         float

      Description:
         ?

   "green%pmatim"
      Type:
         float_array

      Description:
         Imaginary part of the density matrix.

      Shape:
         [SystType%nbas, SystType%nbas]

   "green%pmatre"
      Type:
         float_array

      Description:
         Real part of the density matrix.

      Shape:
         [SystType%nbas, SystType%nbas]

   "green%shift_add"
      Type:
         float

      Description:
         Shift added to the potential.


GW
--

KF Section: GW
   **Content:** ?

   "GW%freqGrid"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_hole_ener"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_hole_ener_dif"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_hole_ener_sp_A"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_hole_ener_sp_A_dif"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_hole_ener_sp_B"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_hole_ener_sp_B_dif"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_hole_energies"
      Type:
         float

      Description:
         ?

   "GW%G0W0_QP_hole_energies_diff"
      Type:
         float

      Description:
         ?

   "GW%G0W0_QP_part_ener"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_part_ener_dif"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_part_ener_sp_A"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_part_ener_sp_A_dif"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_part_ener_sp_B"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_part_ener_sp_B_dif"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_particle_energies"
      Type:
         float

      Description:
         ?

   "GW%G0W0_QP_particle_energies_diff"
      Type:
         float

      Description:
         ?

   "GW%G3W2"
      Type:
         float_array

      Description:
         ?

   "GW%G3Wp2"
      Type:
         float_array

      Description:
         ?

   "GW%G3Wp2 - GWGamma"
      Type:
         float_array

      Description:
         ?

   "GW%GLRatio"
      Type:
         float_array

      Description:
         ?

   "GW%nBas"
      Type:
         int_array

      Description:
         ?

   "GW%nFit"
      Type:
         int

      Description:
         ?

   "GW%nFreq"
      Type:
         int

      Description:
         ?

   "GW%nFreqTotal"
      Type:
         int

      Description:
         ?

   "GW%nInnerLoopIterations"
      Type:
         int

      Description:
         ?

   "GW%nInnerLoopIterationsTotal"
      Type:
         int

      Description:
         ?

   "GW%nIterations"
      Type:
         int

      Description:
         ?

   "GW%normV"
      Type:
         float

      Description:
         ?

   "GW%normW0"
      Type:
         float

      Description:
         ?

   "GW%nremov"
      Type:
         int

      Description:
         ?

   "GW%nStates"
      Type:
         int

      Description:
         ?

   "GW%nTime"
      Type:
         int

      Description:
         ?

   "GW%nTimeTotal"
      Type:
         int

      Description:
         ?

   "GW%QPocc"
      Type:
         float_array

      Description:
         ?

   "GW%QPocc_A"
      Type:
         float_array

      Description:
         ?

   "GW%QPocc_B"
      Type:
         float_array

      Description:
         ?

   "GW%QPun"
      Type:
         float_array

      Description:
         ?

   "GW%QPun_A"
      Type:
         float_array

      Description:
         ?

   "GW%QPun_B"
      Type:
         float_array

      Description:
         ?

   "GW%SCGW_QP_hole_ener"
      Type:
         float_array

      Description:
         ?

   "GW%SCGW_QP_hole_ener_dif"
      Type:
         float_array

      Description:
         ?

   "GW%SCGW_QP_hole_energies"
      Type:
         float_array

      Description:
         ?

   "GW%SCGW_QP_hole_energies_diff"
      Type:
         float_array

      Description:
         ?

   "GW%SCGW_QP_part_ener"
      Type:
         float_array

      Description:
         ?

   "GW%SCGW_QP_part_ener_dif"
      Type:
         float_array

      Description:
         ?

   "GW%SCGW_QP_particle_energies"
      Type:
         float_array

      Description:
         ?

   "GW%SCGW_QP_particle_energies_diff"
      Type:
         float_array

      Description:
         ?

   "GW%SOSEX"
      Type:
         float_array

      Description:
         ?

   "GW%SOSEX2"
      Type:
         float_array

      Description:
         ?

   "GW%SOSEXINF"
      Type:
         float_array

      Description:
         ?

   "GW%spectral_*"
      Type:
         float_array

      Description:
         ?

   "GW%SSOXcorrection"
      Type:
         float_array

      Description:
         ?

   "GW%SSOXgreater"
      Type:
         float_array

      Description:
         ?

   "GW%SSOXlesser"
      Type:
         float_array

      Description:
         ?

   "GW%tMat_A"
      Type:
         float_array

      Description:
         ?

   "GW%tMat_B"
      Type:
         float_array

      Description:
         ?


HartreeFock
-----------

KF Section: HartreeFock
   **Content:** Section for hybrid functionals.

   "HartreeFock%EnergyContribution"
      Type:
         float

      Description:
         Energy contribution from the HF part.

      Unit:
         hartree


HFExchangeEval
--------------

KF Section: HFExchangeEval
   **Content:** Partial information about the (periodic) RIHartreeFock
   method to be used for analysis, and not relevant to band itself.
   The content has a different purpose than the section with the same
   name on the file RIHartreeFock

   "HFExchangeEval%InteractingAtoms"
      Type:
         bool_array

      Description:
         Which atoms do interact

      Shape:
         [Molecule%nAtoms, Molecule%nAtoms, nCells]

   "HFExchangeEval%nCells"
      Type:
         int

      Description:
         Number of cells.

   "HFExchangeEval%nCellsForP"
      Type:
         int

      Description:
         Number of cells used for the density matrix P(R). The density
         matrix P(R) has artificial lattice copies, and these should
         not be used.


InputMolecule
-------------

KF Section: InputMolecule
   **Content:** The input Molecule fed to the band engine.

   "InputMolecule%AtomicNumbers"
      Type:
         int_array

      Description:
         Atomic number 'Z' of the atoms in the system

      Shape:
         [nAtoms]

   "InputMolecule%AtomMasses"
      Type:
         float_array

      Description:
         Masses of the atoms

      Unit:
         a.u.

      Values range:
         [0, '\infinity']

      Shape:
         [nAtoms]

   "InputMolecule%AtomSymbols"
      Type:
         string

      Description:
         The atom's symbols (e.g. 'C' for carbon)

      Shape:
         [nAtoms]

   "InputMolecule%bondOrders"
      Type:
         float_array

      Description:
         The bond orders for the bonds in the system. The indices of
         the two atoms participating in the bond are defined in the
         arrays 'fromAtoms' and 'toAtoms'. e.g. bondOrders[1]=2,
         fromAtoms[1]=4 and toAtoms[1]=7 means that there is a double
         bond between atom number 4 and atom number 7

   "InputMolecule%Charge"
      Type:
         float

      Description:
         Net charge of the system

      Unit:
         e

   "InputMolecule%Coords"
      Type:
         float_array

      Description:
         Coordinates of the nuclei (x,y,z)

      Unit:
         bohr

      Shape:
         [3, nAtoms]

   "InputMolecule%eeAttachTo"
      Type:
         int_array

      Description:
         UNUSED IN AMS>=2026. A multipole may be attached to an atom.
         This influences the energy gradient.

   "InputMolecule%eeChargeWidth"
      Type:
         float

      Description:
         If charge broadening was used for external charges, this
         represents the width of the charge distribution.

   "InputMolecule%eeEField"
      Type:
         float_array

      Description:
         The external homogeneous electric field.

      Unit:
         hartree/(e*bohr)

      Shape:
         [3]

   "InputMolecule%eeLatticeVectors"
      Type:
         float_array

      Description:
         UNUSED IN AMS>=2026. The lattice vectors used for the
         external point- or multipole- charges.

      Unit:
         bohr

      Shape:
         [3, eeNLatticeVectors]

   "InputMolecule%eeMulti"
      Type:
         float_array

      Description:
         The values of the external point- or multipole- charges.

      Unit:
         a.u.

      Shape:
         [eeNZlm, eeNMulti]

   "InputMolecule%eeNLatticeVectors"
      Type:
         int

      Description:
         UNUSED IN AMS>=2026. The number of lattice vectors for the
         external point- or multipole- charges.

   "InputMolecule%eeNMulti"
      Type:
         int

      Description:
         The number of external point- or multipole- charges.

   "InputMolecule%eeNZlm"
      Type:
         int

      Description:
         When external point- or multipole- charges are used, this
         represents the number of spherical harmonic components. E.g.
         if only point charges were used, eeNZlm=1 (s-component only).
         If point charges and dipole moments were used, eeNZlm=4 (s,
         px, py and pz).

   "InputMolecule%eeUseChargeBroadening"
      Type:
         bool

      Description:
         Whether or not the external charges are point-like or
         broadened.

   "InputMolecule%eeXYZ"
      Type:
         float_array

      Description:
         The position of the external point- or multipole- charges.

      Unit:
         bohr

      Shape:
         [3, eeNMulti]

   "InputMolecule%EngineAtomicInfo"
      Type:
         string_fixed_length

      Description:
         Atom-wise info possibly used by the engine.

   "InputMolecule%fromAtoms"
      Type:
         int_array

      Description:
         Index of the first atom in a bond. See the bondOrders array

   "InputMolecule%latticeDisplacements"
      Type:
         int_array

      Description:
         The integer lattice translations for the bonds defined in the
         variables bondOrders, fromAtoms and toAtoms.

   "InputMolecule%LatticeVectors"
      Type:
         float_array

      Description:
         Lattice vectors

      Unit:
         bohr

      Shape:
         [3, nLatticeVectors]

   "InputMolecule%nAtoms"
      Type:
         int

      Description:
         The number of atoms in the system

   "InputMolecule%nAtomsTypes"
      Type:
         int

      Description:
         The number different of atoms types

   "InputMolecule%nLatticeVectors"
      Type:
         int

      Description:
         Number of lattice vectors (i.e. number of periodic boundary
         conditions)

      Possible values:
         [0, 1, 2, 3]

   "InputMolecule%toAtoms"
      Type:
         int_array

      Description:
         Index of the second atom in a bond. See the bondOrders array


K-Matrices
----------

KF Section: K-Matrices
   **Content:** Storage of matrices depending on k

   "K-Matrices%Data(#{matrix})"
      Type:
         float_array

      Description:
         Contents of the matrix. The outer loop is over unique
         k-points, followed by the real part of the matrix, and if
         complex, followd by the imaginary part.

   "K-Matrices%Dimensions(#{matrix})"
      Type:
         int_array

      Description:
         Dimensions of the matrix for each k-point.

   "K-Matrices%DimensionsX(#{matrix})"
      Type:
         int_array

      Description:
         Maximum dimensions of the matrix. Sometimes dimensions can be
         smaller than the allocated space (for instance  when not all
         eigenvectors are stored). Same length as Dimensions.

   "K-Matrices%IsKunComplex"
      Type:
         bool_array

      Description:
         Are matrices real or complex per unique k-point.

      Shape:
         [kspace%kuniqu]

   "K-Matrices%Name(#{matrix})"
      Type:
         string_fixed_length

      Description:
         Name of the matrix.

   "K-Matrices%nMatrices"
      Type:
         int

      Description:
         Number of matrices stored in this section.

   "K-Matrices%ReadCount(#{matrix})"
      Type:
         int

      Description:
         Number of times that the matrix has been read.

   "K-Matrices%StorageMode"
      Type:
         int

      Description:
         Information may be distributed over nodes. 1) fully
         distributed, 2) Intra node distributed, 3) Master-only 4) Not
         distributed. For serial calculations this is all the same.


K-Matrices:AlwaysComplex
------------------------

KF Section: K-Matrices:AlwaysComplex
   **Content:** Storage of matrices depending on k. This section is
   for those matrices that are always stored as complex.

   "K-Matrices:AlwaysComplex%Data(#{matrix})"
      Type:
         float_array

      Description:
         Contents of the matrix. The outer loop is over unique
         k-points, followed by the real part of the matrix, and if
         complex, followd by the imaginary part.

   "K-Matrices:AlwaysComplex%Dimensions(#{matrix})"
      Type:
         int_array

      Description:
         Dimensions of the matrix for each k-point.

   "K-Matrices:AlwaysComplex%DimensionsX(#{matrix})"
      Type:
         int_array

      Description:
         Maximum dimensions of the matrix. Sometimes dimensions can be
         smaller than the allocated space (for instance  when not all
         eigenvectors are stored). Same length as Dimensions.

   "K-Matrices:AlwaysComplex%IsKunComplex"
      Type:
         bool_array

      Description:
         Are matrices real or complex per unique k-point.

      Shape:
         [kspace%kuniqu]

   "K-Matrices:AlwaysComplex%Name(#{matrix})"
      Type:
         string_fixed_length

      Description:
         Name of the matrix.

   "K-Matrices:AlwaysComplex%nMatrices"
      Type:
         int

      Description:
         Number of matrices stored in this section.

   "K-Matrices:AlwaysComplex%ReadCount(#{matrix})"
      Type:
         int

      Description:
         Number of times that the matrix has been read.

   "K-Matrices:AlwaysComplex%StorageMode"
      Type:
         int

      Description:
         Information may be distributed over nodes. 1) fully
         distributed, 2) Intra node distributed, 3) Master-only 4) Not
         distributed. For serial calculations this is all the same.


KFDefinitions
-------------

KF Section: KFDefinitions
   **Content:** The definitions of the data on this file

   "KFDefinitions%json"
      Type:
         string

      Description:
         The definitions of the data on this file in json.


KPointsConfig
-------------

KF Section: KPointsConfig
   **Content:** Configuration information for the k-space integration
   points. This is all about splitting the space into simplices.

   "KPointsConfig%commentString"
      Type:
         string_fixed_length

      Description:
         Description on how the grid was generated.

   "KPointsConfig%interpolation"
      Type:
         int

      Description:
         How to interpolate the bands over the simplices. 1) linear
         method, 2) quadratic method.

   "KPointsConfig%method"
      Type:
         int

      Description:
         Method used to divide space into simplices 1) symmetric
         method, 2) grid. The k-space integration method is the same.

   "KPointsConfig%ndimk"
      Type:
         int

      Description:
         Dimension of reciprocal space.

   "KPointsConfig%parameters"
      Type:
         int_array

      Description:
         For the symmetric method parameters(1) will be the accuracy
         parameter. For the regular method the parameters are per
         lattice vector.

      Shape:
         [3]

   "KPointsConfig%splitCubeInSix"
      Type:
         bool

      Description:
         We want to split a cube in tetrahedra. The minimal number
         needed is five. With six it looks more symmetrical.

   "KPointsConfig%splitLongest"
      Type:
         bool

      Description:
         Sometimes a tetrahedron needs to be split, and there is some
         arbitrariness in how to do that. With this option the longest
         edge will be used.

   "KPointsConfig%splitPermutation"
      Type:
         int_array

      Description:
         There is some arbitrariness when splitting a volume. Also the
         order of the splitting has some effect.

   "KPointsConfig%symSampling"
      Type:
         bool

      Description:
         Map out points from Irr. BZ of the pure lattice (neglecting
         atoms).


kspace
------

KF Section: kspace
   **Content:** Info regarding the k-space integration...

   "kspace%avec"
      Type:
         float_array

      Description:
         The lattice stored as a 3xnLatticeVectors matrix. Only the
         ndimk,ndimk part has meaning.

      Unit:
         bohr

      Shape:
         [3, :]

   "kspace%bvec"
      Type:
         float_array

      Description:
         The inverse lattice stored as a 3x3 matrix. Only the
         ndimk,ndimk part has meaning.

      Unit:
         1/bohr

      Shape:
         [ndim, ndim]

   "kspace%bzvol"
      Type:
         float

      Description:
         The volume of the BZ zone. In 2D it is the surface and in 1D
         it is the length. The unit is bohr raised to the power ndim.

   "kspace%iDimkEffective"
      Type:
         int_array

      Description:
         Which latttice vectors are really used for the k-space
         integration.

      Shape:
         [nDimkEffective]

   "kspace%isKunComplex"
      Type:
         bool_array

      Description:
         Whether or not the Hamiltonian matrix is complex for a unique
         k-point.

      Shape:
         [kuniqu]

   "kspace%kequiv"
      Type:
         int_array

      Description:
         When kequiv(i)=i the k-point is unique.

      Shape:
         [kt]

   "kspace%kequn"
      Type:
         int_array

      Description:
         When looping over all k-points, the unique index is
         kun=kequn(k).

      Shape:
         [kt]

   "kspace%kinteg"
      Type:
         int

      Description:
         In case a symmetric grid is used this is the parameter used
         to create it.

   "kspace%klbl"
      Type:
         lchar_string_array

      Description:
         labels describing the k-points

      Shape:
         [kt]

   "kspace%klblun"
      Type:
         lchar_string_array

      Description:
         labels describing the unique k-points

      Shape:
         [kuniqu]

   "kspace%klnear"
      Type:
         bool

      Description:
         Whether or not linear k-space integration is used (symmetric
         method with even kinteg).

   "kspace%ksimpl"
      Type:
         int_array

      Description:
         Index array defining the simplices, referring to the xyzpt
         array.

      Shape:
         [nvertk, nsimpl]

   "kspace%kt"
      Type:
         int

      Description:
         The total number of k-points used by the k-space to sample
         the unique wedge of the Brillouin zone.

   "kspace%ktBoltz"
      Type:
         float

      Description:
         band only?.

   "kspace%kuniqu"
      Type:
         int

      Description:
         The number of symmetry unique k-points where an explicit
         diagonalization is needed. Smaller or equal to kt.

   "kspace%ndim"
      Type:
         int

      Description:
         The nr. of lattice vectors.

   "kspace%ndimk"
      Type:
         int

      Description:
         The nr. of dimensions used in the k-space integration.

   "kspace%nDimkEffective"
      Type:
         int

      Description:
         Normally ndimk is equal to the number of lattice vectors. For
         very large lattice vectors the k-space dispersion is ignored,
         leading to a lower dimensional band structure.

   "kspace%noperk"
      Type:
         int

      Description:
         The nr. of operators in k-space. band only?

   "kspace%nsimpl"
      Type:
         int

      Description:
         The number of simplices constructed from the k-points to span
         the IBZ.

   "kspace%numBoltz"
      Type:
         int

      Description:
         Number of energies to sample around the fermi energy. band
         only?

   "kspace%numEquivSimplices"
      Type:
         int_array

      Description:
         Simplices may be equivalent due to symmetry operations..

      Shape:
         [nsimpl]

   "kspace%nvertk"
      Type:
         int

      Description:
         The number of vertices that each simplex has.

   "kspace%operk"
      Type:
         float_array

      Description:
         Symmetry operators in k-space. band only?

      Unit:
         bohr

      Shape:
         [ndim, ndim, noperk]

   "kspace%xyzpt"
      Type:
         float_array

      Description:
         The coordinates of the k-points.

      Unit:
         1/bohr

      Shape:
         [ndimk, kt]


kspace(primitive cell)
----------------------

KF Section: kspace(primitive cell)
   **Content:** should not be here!!!

   "kspace(primitive cell)%avec"
      Type:
         float_array

      Description:
         The lattice stored as a 3xnLatticeVectors matrix. Only the
         ndimk,ndimk part has meaning.

      Unit:
         bohr

      Shape:
         [3, :]

   "kspace(primitive cell)%bvec"
      Type:
         float_array

      Description:
         The inverse lattice stored as a 3x3 matrix. Only the
         ndimk,ndimk part has meaning.

      Unit:
         1/bohr

      Shape:
         [ndim, ndim]

   "kspace(primitive cell)%kt"
      Type:
         int

      Description:
         The total number of k-points used by the k-space to sample
         the unique wedge of the Brillouin zone.

   "kspace(primitive cell)%kuniqu"
      Type:
         int

      Description:
         The number of symmetry unique k-points where an explicit
         diagonalization is needed. Smaller or equal to kt.

   "kspace(primitive cell)%ndim"
      Type:
         int

      Description:
         The nr. of lattice vectors.

   "kspace(primitive cell)%ndimk"
      Type:
         int

      Description:
         The nr. of dimensions used in the k-space integration.

   "kspace(primitive cell)%xyzpt"
      Type:
         float_array

      Description:
         The coordinates of the k-points.

      Unit:
         1/bohr

      Shape:
         [ndimk, kt]


Low Frequency Correction
------------------------

KF Section: Low Frequency Correction
   **Content:** Configuration for the Head-Gordon Dampener-powered
   Free Rotor Interpolation.

   "Low Frequency Correction%Alpha"
      Type:
         float

      Description:
         Exponent term for the Head-Gordon dampener.

   "Low Frequency Correction%Frequency"
      Type:
         float

      Description:
         Frequency around which interpolation happens, in 1/cm.

   "Low Frequency Correction%Moment of Inertia"
      Type:
         float

      Description:
         Used to make sure frequencies of less than ca. 1 1/cm don't
         overestimate entropy, in kg m^2.


Magnetic properties
-------------------

KF Section: Magnetic properties
   **Content:** When applying a finite magnetic field.

   "Magnetic properties%BField"
      Type:
         float_array

      Description:
         Applied b field.

      Shape:
         [3]

   "Magnetic properties%DipoleAtom"
      Type:
         int

      Description:
         If this is present the applied field is a dipole with this
         atom index.

   "Magnetic properties%InducedBFieldAtNuclei"
      Type:
         float_array

      Description:
         The external BField induces a current, and hence a bfield.
         Here given at the nuclear positions. This defines the
         shielding: how much is it changed from the external field at
         the nuclei.

      Shape:
         [3, Molecule%nAtoms]

   "Magnetic properties%NmrShieldingAllAtoms(ppm)"
      Type:
         float_array

      Description:
         Shielding tensor for all the atoms. This is calculated
         analytically, not by using a finite magnetic field.

      Shape:
         [3, 3, Molecule%nAtoms]

   "Magnetic properties%ShieldingRowAtNuclei(ppm)"
      Type:
         float_array

      Description:
         A row of the shielding tensor for all nuclei.

      Shape:
         [3, Molecule%nAtoms]


Matrices
--------

KF Section: Matrices
   **Content:** Section that can contain any number of real matrices

   "Matrices%Data(#)"
      Type:
         float_array

      Description:
         The array, rank and dimensions as specified by Dimensions.

   "Matrices%Dimensions(#)"
      Type:
         int_array

      Description:
         The dimensions of the array

   "Matrices%Name(#)"
      Type:
         string

      Description:
         The name of the matrix.

   "Matrices%nEntries"
      Type:
         int

      Description:
         The number of matrices

   "Matrices%Type(#)"
      Type:
         string

      Description:
         The type such as Real, and perhaps Complex?


metaGGA:atoms
-------------

KF Section: metaGGA:atoms
   **Content:** XC energies for the sum of all reference atoms.

   "metaGGA:atoms%ec"
      Type:
         float_array

      Description:
         Correlation energies.

      Unit:
         hartree

      Shape:
         [numXC]

   "metaGGA:atoms%ex"
      Type:
         float_array

      Description:
         Exchange energies.

      Unit:
         hartree

      Shape:
         [numXC]

   "metaGGA:atoms%exc"
      Type:
         float_array

      Description:
         Exchange correlation energies.

      Unit:
         hartree

      Shape:
         [numXC]

   "metaGGA:atoms%numXC"
      Type:
         int

      Description:
         Number of xc energies.


MGGAOEP
-------

KF Section: MGGAOEP
   **Content:** OEP for meta GGAs.

   "MGGAOEP%nband"
      Type:
         int

      Description:
         Number of bands.

   "MGGAOEP%valKLIIntRes"
      Type:
         float_array

      Description:
         ?

      Shape:
         [valKLIIntResdim1, valKLIIntResdim2, valKLIIntResdim3]

   "MGGAOEP%valKLIIntResdim1"
      Type:
         int

      Description:
         First dimension.

   "MGGAOEP%valKLIIntResdim2"
      Type:
         int

      Description:
         Second dimension.

   "MGGAOEP%valKLIIntResdim3"
      Type:
         int

      Description:
         Third dimension.

   "MGGAOEP%valKLITauIntRes"
      Type:
         float_array

      Description:
         ?

      Shape:
         [valKLITauIntResdim1, valKLITauIntResdim2,
         valKLITauIntResdim3]

   "MGGAOEP%valKLITauIntResdim1"
      Type:
         int

      Description:
         First dimension.

   "MGGAOEP%valKLITauIntResdim2"
      Type:
         int

      Description:
         Second dimension.

   "MGGAOEP%valKLITauIntResdim3"
      Type:
         int

      Description:
         Third dimension.


Mobile Block Hessian
--------------------

KF Section: Mobile Block Hessian
   **Content:** Mobile Block Hessian.

   "Mobile Block Hessian%Coordinates Internal"
      Type:
         float_array

      Description:
         ?

   "Mobile Block Hessian%Free Atom Indexes Input"
      Type:
         int_array

      Description:
         ?

   "Mobile Block Hessian%Frequencies in atomic units"
      Type:
         float_array

      Description:
         ?

   "Mobile Block Hessian%Frequencies in wavenumbers"
      Type:
         float_array

      Description:
         ?

   "Mobile Block Hessian%Input Cartesian Normal Modes"
      Type:
         float_array

      Description:
         ?

   "Mobile Block Hessian%Input Indexes of Block #"
      Type:
         int_array

      Description:
         ?

   "Mobile Block Hessian%Intensities in km/mol"
      Type:
         float_array

      Description:
         ?

   "Mobile Block Hessian%MBH Curvatures"
      Type:
         float_array

      Description:
         ?

   "Mobile Block Hessian%Number of Blocks"
      Type:
         int

      Description:
         Number of blocks.

   "Mobile Block Hessian%Sizes of Blocks"
      Type:
         int_array

      Description:
         Sizes of the blocks.

      Shape:
         [Number of Blocks]


Molecule
--------

KF Section: Molecule
   **Content:** The input molecule of the calculation.

   "Molecule%AtomicNumbers"
      Type:
         int_array

      Description:
         Atomic number 'Z' of the atoms in the system

      Shape:
         [nAtoms]

   "Molecule%AtomMasses"
      Type:
         float_array

      Description:
         Masses of the atoms

      Unit:
         a.u.

      Values range:
         [0, '\infinity']

      Shape:
         [nAtoms]

   "Molecule%AtomSymbols"
      Type:
         string

      Description:
         The atom's symbols (e.g. 'C' for carbon)

      Shape:
         [nAtoms]

   "Molecule%bondOrders"
      Type:
         float_array

      Description:
         The bond orders for the bonds in the system. The indices of
         the two atoms participating in the bond are defined in the
         arrays 'fromAtoms' and 'toAtoms'. e.g. bondOrders[1]=2,
         fromAtoms[1]=4 and toAtoms[1]=7 means that there is a double
         bond between atom number 4 and atom number 7

   "Molecule%Charge"
      Type:
         float

      Description:
         Net charge of the system

      Unit:
         e

   "Molecule%Coords"
      Type:
         float_array

      Description:
         Coordinates of the nuclei (x,y,z)

      Unit:
         bohr

      Shape:
         [3, nAtoms]

   "Molecule%eeAttachTo"
      Type:
         int_array

      Description:
         UNUSED IN AMS>=2026. A multipole may be attached to an atom.
         This influences the energy gradient.

   "Molecule%eeChargeWidth"
      Type:
         float

      Description:
         If charge broadening was used for external charges, this
         represents the width of the charge distribution.

   "Molecule%eeEField"
      Type:
         float_array

      Description:
         The external homogeneous electric field.

      Unit:
         hartree/(e*bohr)

      Shape:
         [3]

   "Molecule%eeLatticeVectors"
      Type:
         float_array

      Description:
         UNUSED IN AMS>=2026. The lattice vectors used for the
         external point- or multipole- charges.

      Unit:
         bohr

      Shape:
         [3, eeNLatticeVectors]

   "Molecule%eeMulti"
      Type:
         float_array

      Description:
         The values of the external point- or multipole- charges.

      Unit:
         a.u.

      Shape:
         [eeNZlm, eeNMulti]

   "Molecule%eeNLatticeVectors"
      Type:
         int

      Description:
         UNUSED IN AMS>=2026. The number of lattice vectors for the
         external point- or multipole- charges.

   "Molecule%eeNMulti"
      Type:
         int

      Description:
         The number of external point- or multipole- charges.

   "Molecule%eeNZlm"
      Type:
         int

      Description:
         When external point- or multipole- charges are used, this
         represents the number of spherical harmonic components. E.g.
         if only point charges were used, eeNZlm=1 (s-component only).
         If point charges and dipole moments were used, eeNZlm=4 (s,
         px, py and pz).

   "Molecule%eeUseChargeBroadening"
      Type:
         bool

      Description:
         Whether or not the external charges are point-like or
         broadened.

   "Molecule%eeXYZ"
      Type:
         float_array

      Description:
         The position of the external point- or multipole- charges.

      Unit:
         bohr

      Shape:
         [3, eeNMulti]

   "Molecule%EngineAtomicInfo"
      Type:
         string_fixed_length

      Description:
         Atom-wise info possibly used by the engine.

   "Molecule%fromAtoms"
      Type:
         int_array

      Description:
         Index of the first atom in a bond. See the bondOrders array

   "Molecule%latticeDisplacements"
      Type:
         int_array

      Description:
         The integer lattice translations for the bonds defined in the
         variables bondOrders, fromAtoms and toAtoms.

   "Molecule%LatticeVectors"
      Type:
         float_array

      Description:
         Lattice vectors

      Unit:
         bohr

      Shape:
         [3, nLatticeVectors]

   "Molecule%nAtoms"
      Type:
         int

      Description:
         The number of atoms in the system

   "Molecule%nAtomsTypes"
      Type:
         int

      Description:
         The number different of atoms types

   "Molecule%nLatticeVectors"
      Type:
         int

      Description:
         Number of lattice vectors (i.e. number of periodic boundary
         conditions)

      Possible values:
         [0, 1, 2, 3]

   "Molecule%toAtoms"
      Type:
         int_array

      Description:
         Index of the second atom in a bond. See the bondOrders array


MoleculeSuperCell
-----------------

KF Section: MoleculeSuperCell
   **Content:** The system used for the numerical phonon super cell
   calculation.

   "MoleculeSuperCell%AtomicNumbers"
      Type:
         int_array

      Description:
         Atomic number 'Z' of the atoms in the system

      Shape:
         [nAtoms]

   "MoleculeSuperCell%AtomMasses"
      Type:
         float_array

      Description:
         Masses of the atoms

      Unit:
         a.u.

      Values range:
         [0, '\infinity']

      Shape:
         [nAtoms]

   "MoleculeSuperCell%AtomSymbols"
      Type:
         string

      Description:
         The atom's symbols (e.g. 'C' for carbon)

      Shape:
         [nAtoms]

   "MoleculeSuperCell%bondOrders"
      Type:
         float_array

      Description:
         The bond orders for the bonds in the system. The indices of
         the two atoms participating in the bond are defined in the
         arrays 'fromAtoms' and 'toAtoms'. e.g. bondOrders[1]=2,
         fromAtoms[1]=4 and toAtoms[1]=7 means that there is a double
         bond between atom number 4 and atom number 7

   "MoleculeSuperCell%Charge"
      Type:
         float

      Description:
         Net charge of the system

      Unit:
         e

   "MoleculeSuperCell%Coords"
      Type:
         float_array

      Description:
         Coordinates of the nuclei (x,y,z)

      Unit:
         bohr

      Shape:
         [3, nAtoms]

   "MoleculeSuperCell%eeAttachTo"
      Type:
         int_array

      Description:
         UNUSED IN AMS>=2026. A multipole may be attached to an atom.
         This influences the energy gradient.

   "MoleculeSuperCell%eeChargeWidth"
      Type:
         float

      Description:
         If charge broadening was used for external charges, this
         represents the width of the charge distribution.

   "MoleculeSuperCell%eeEField"
      Type:
         float_array

      Description:
         The external homogeneous electric field.

      Unit:
         hartree/(e*bohr)

      Shape:
         [3]

   "MoleculeSuperCell%eeLatticeVectors"
      Type:
         float_array

      Description:
         UNUSED IN AMS>=2026. The lattice vectors used for the
         external point- or multipole- charges.

      Unit:
         bohr

      Shape:
         [3, eeNLatticeVectors]

   "MoleculeSuperCell%eeMulti"
      Type:
         float_array

      Description:
         The values of the external point- or multipole- charges.

      Unit:
         a.u.

      Shape:
         [eeNZlm, eeNMulti]

   "MoleculeSuperCell%eeNLatticeVectors"
      Type:
         int

      Description:
         UNUSED IN AMS>=2026. The number of lattice vectors for the
         external point- or multipole- charges.

   "MoleculeSuperCell%eeNMulti"
      Type:
         int

      Description:
         The number of external point- or multipole- charges.

   "MoleculeSuperCell%eeNZlm"
      Type:
         int

      Description:
         When external point- or multipole- charges are used, this
         represents the number of spherical harmonic components. E.g.
         if only point charges were used, eeNZlm=1 (s-component only).
         If point charges and dipole moments were used, eeNZlm=4 (s,
         px, py and pz).

   "MoleculeSuperCell%eeUseChargeBroadening"
      Type:
         bool

      Description:
         Whether or not the external charges are point-like or
         broadened.

   "MoleculeSuperCell%eeXYZ"
      Type:
         float_array

      Description:
         The position of the external point- or multipole- charges.

      Unit:
         bohr

      Shape:
         [3, eeNMulti]

   "MoleculeSuperCell%EngineAtomicInfo"
      Type:
         string_fixed_length

      Description:
         Atom-wise info possibly used by the engine.

   "MoleculeSuperCell%fromAtoms"
      Type:
         int_array

      Description:
         Index of the first atom in a bond. See the bondOrders array

   "MoleculeSuperCell%latticeDisplacements"
      Type:
         int_array

      Description:
         The integer lattice translations for the bonds defined in the
         variables bondOrders, fromAtoms and toAtoms.

   "MoleculeSuperCell%LatticeVectors"
      Type:
         float_array

      Description:
         Lattice vectors

      Unit:
         bohr

      Shape:
         [3, nLatticeVectors]

   "MoleculeSuperCell%nAtoms"
      Type:
         int

      Description:
         The number of atoms in the system

   "MoleculeSuperCell%nAtomsTypes"
      Type:
         int

      Description:
         The number different of atoms types

   "MoleculeSuperCell%nLatticeVectors"
      Type:
         int

      Description:
         Number of lattice vectors (i.e. number of periodic boundary
         conditions)

      Possible values:
         [0, 1, 2, 3]

   "MoleculeSuperCell%toAtoms"
      Type:
         int_array

      Description:
         Index of the second atom in a bond. See the bondOrders array


MP2 energies
------------

KF Section: MP2 energies
   **Content:** ?

   "MP2 energies%Contribution to DH energy"
      Type:
         float

      Description:
         ?

   "MP2 energies%LT-MP2 energy"
      Type:
         float

      Description:
         ?

   "MP2 energies%os LT-MP2 energy"
      Type:
         float

      Description:
         ?

   "MP2 energies%os RI-MP2 energy"
      Type:
         float

      Description:
         ?

   "MP2 energies%RI-MP2 energy"
      Type:
         float

      Description:
         ?

   "MP2 energies%ss LT-MP2 energy"
      Type:
         float

      Description:
         ?

   "MP2 energies%ss RI-MP2 energy"
      Type:
         float

      Description:
         ?


NAOSetCells
-----------

KF Section: NAOSetCells
   **Content:** For periodic systems neighboring cells need to be
   considered. More cells are needed for more diffuse basis sets.

   "NAOSetCells%Coords(#{entry})"
      Type:
         float_array

      Description:
         Cell coordinates for a basis set.

      Shape:
         [3, nCells(#{entry})]

   "NAOSetCells%Name(#{entry})"
      Type:
         string

      Description:
         The name of the basis set.

   "NAOSetCells%nAtoms(#{entry})"
      Type:
         int

      Description:
         Number of atoms for a basis set.

   "NAOSetCells%nCells(#{entry})"
      Type:
         int

      Description:
         Number of cells needed for a basis set.

   "NAOSetCells%nEntries"
      Type:
         int

      Description:
         The number of entries (basis sets), for basis sets like
         valence and core, fit, etc..

   "NAOSetCells%SkipAtom(#{entry})"
      Type:
         bool_array

      Description:
         Sometimes the functions of an atom do not require a cell at
         all.

      Shape:
         [nAtoms(#{entry}), nCells(#{entry})]


NEGF
----

KF Section: NEGF
   **Content:** NEGF models the electron transport through a device.

   "NEGF%ContactShift"
      Type:
         float

      Description:
         ?

   "NEGF%current"
      Type:
         float_array

      Description:
         Current from one contact to the other.

      Shape:
         [nSpin]

   "NEGF%DeltaPhi0"
      Type:
         float

      Description:
         To do with the alignment.

   "NEGF%DeltaPhi1"
      Type:
         float

      Description:
         To do with the alignment of the potential to the bulk
         potential.

   "NEGF%dos"
      Type:
         float_array

      Description:
         Density of states.

      Shape:
         [nEnergies, nSpin]

   "NEGF%energyGrid"
      Type:
         float_array

      Description:
         Energies for the NEGF results.

      Shape:
         [nEnergies]

   "NEGF%nEnergies"
      Type:
         int

      Description:
         Number of energies

   "NEGF%nSpin"
      Type:
         int

      Description:
         Number of spin components.

   "NEGF%OffsetShift"
      Type:
         float

      Description:
         ?

   "NEGF%transmission"
      Type:
         float_array

      Description:
         Transmission.

      Shape:
         [nEnergies, nSpin]


NeutralizingDensity
-------------------

KF Section: NeutralizingDensity
   **Content:** For charged (periodic) cells a neutralizing density is
   used.

   "NeutralizingDensity%neutralizingFactor"
      Type:
         float

      Description:
         The fixed neutralizing density needs to be multiplied with
         this factor to make the system neutral (after adding it).


Num Int Params
--------------

KF Section: Num Int Params
   **Content:** Parameters needed for the Voronoi grid. It is tried to
   integrate a set of functions up to a certain accuracy.

   "Num Int Params%accint"
      Type:
         float

      Description:
         Desired accuracy thought of as 10**(-accint).

   "Num Int Params%accout"
      Type:
         float

      Description:
         Setting of the accint parameter for the outer region.

   "Num Int Params%accpyr"
      Type:
         float

      Description:
         Setting of the accint parameter for the pyramids.

   "Num Int Params%accsph"
      Type:
         float

      Description:
         Setting of the accint parameter for the spheres.

   "Num Int Params%alfas"
      Type:
         float_array

      Description:
         Exponents to use for the test functions. Per (radial) order a
         minimum and maximum alpha is given.

      Shape:
         [npowx, 2, ntyps]

   "Num Int Params%ldim"
      Type:
         int

      Description:
         Number of lattice vectors.

   "Num Int Params%linteg all"
      Type:
         int_array

      Description:
         Per element the l-value to integrate.

      Shape:
         [ntyps]

   "Num Int Params%lintgx"
      Type:
         int

      Description:
         Maximum l-value to integrate.

   "Num Int Params%nnucs"
      Type:
         int

      Description:
         Number of atoms, possibly including point charges.

   "Num Int Params%noper"
      Type:
         int

      Description:
         Number of symmetry operators.

   "Num Int Params%npowx"
      Type:
         int

      Description:
         The radial part of a STO test function will be tried up to
         this power?

   "Num Int Params%nratst1"
      Type:
         int_array

      Description:
         Index array. nratst1(ityp) will be the first atom of that
         type.

      Shape:
         [ntyps+1]

   "Num Int Params%ntyps"
      Type:
         int

      Description:
         Number of non equivalent atoms (either by atomic number or
         basis set).

   "Num Int Params%oper"
      Type:
         float_array

      Description:
         Point group part of the symmetry operators.

      Shape:
         [3, 3, noper]

   "Num Int Params%qatm"
      Type:
         float_array

      Description:
         Atomic numbers.

      Shape:
         [ntyps]

   "Num Int Params%sphgrid"
      Type:
         bool_array

      Description:
         For point charges in xyzatm some may not need a spherical
         grid when far away.

      Shape:
         [nnucs]

   "Num Int Params%transl"
      Type:
         float_array

      Description:
         Translational part of the symmetry operators (for periodic
         systems).

      Shape:
         [3, noper]

   "Num Int Params%vlatt"
      Type:
         float_array

      Description:
         Lattice vectors.

      Unit:
         bohr

      Shape:
         [3, ldim]

   "Num Int Params%xyzatm"
      Type:
         float_array

      Description:
         Atomic coordinates.

      Unit:
         bohr

      Shape:
         [3, nnucs]


NumericalBasisSets
------------------

KF Section: NumericalBasisSets
   **Content:** Specification of numerical atomic basis sets,
   consisting of a numerical radial table and a spherical harmonic:
   R_{nl} Y_{lm}.

   "NumericalBasisSets%BasisType(#{set},#{type})"
      Type:
         string

      Description:
         Something like valence or core for (type,set). Will not
         depend on type.

   "NumericalBasisSets%bField for GIAO(#{set},#{type})"
      Type:
         float_array

      Description:
         Band only. Finite magnetic field strength for GIAOs.

      Shape:
         [3]

   "NumericalBasisSets%d2RadialFuncs(#{set},#{type})"
      Type:
         float_array

      Description:
         The second derivative of the radial functions  (for a
         type,set).

      Shape:
         [NumRad(#{type}), nRadialFuncs(#{set},#{type})]

   "NumericalBasisSets%dRadialFuncs(#{set},#{type})"
      Type:
         float_array

      Description:
         The derivative of the radial functions  (for a type,set).

      Shape:
         [NumRad(#{type}), nRadialFuncs(#{set},#{type})]

   "NumericalBasisSets%Element(#{type})"
      Type:
         string

      Description:
         The chemical element (H,He,Li) for a type.

   "NumericalBasisSets%GridType(#{type})"
      Type:
         string

      Description:
         What kind of radial grid is used. Currently this is always
         logarithmic.

   "NumericalBasisSets%ljValues(#{set},#{type})"
      Type:
         int_array

      Description:
         Normally for each radial function the l value. In case of
         spin-orbit there is also a j value  (for a type,set).

      Shape:
         [2, nRadialFuncs(#{set},#{type})]

   "NumericalBasisSets%MaxRad(#{type})"
      Type:
         float

      Description:
         Maximum value of the radial grid (for a type).

   "NumericalBasisSets%MinRad(#{type})"
      Type:
         float

      Description:
         Minimum value of the radial grid (for a type).

   "NumericalBasisSets%nRadialFuncs(#{set},#{type})"
      Type:
         int

      Description:
         The number of radial functions  (for a type,set).

   "NumericalBasisSets%nSets"
      Type:
         int

      Description:
         The number of basis sets stored for each type. For instance
         if you store core and the valence basis sets it is two.

   "NumericalBasisSets%nTypes"
      Type:
         int

      Description:
         The number of types: elements with a different basis set.
         Normally this is just the number of distinct elements in the
         system.

   "NumericalBasisSets%NumRad(#{type})"
      Type:
         int

      Description:
         The number of radial points (for a type).

   "NumericalBasisSets%RadialFuncs(#{set},#{type})"
      Type:
         float_array

      Description:
         The radial functions  (for a type,set).

      Shape:
         [NumRad(#{type}), nRadialFuncs(#{set},#{type})]

   "NumericalBasisSets%RadialMetaInfo(#{set},#{type})"
      Type:
         float_array

      Description:
         Info about the radial functions. Whether it is a NAO or STO.
         For instance for an STO the alpha value. All encoded in a
         real array of fixed size.

      Shape:
         [:, nRadialFuncs(#{set},#{type})]

   "NumericalBasisSets%SpherHarmonicType(#{set},#{type})"
      Type:
         string

      Description:
         Either zlm or spinor (type,set). Will not depend on type.


NumiType
--------

KF Section: NumiType
   **Content:** Information related to numerical integration.

   "NumiType%accint"
      Type:
         float

      Description:
         Accuracy parameter for the (obsolete) Voronoi grid.

   "NumiType%bzvol"
      Type:
         float

      Description:
         Volume of the Brillouin zone. In lower than 3D this is a
         surface (2D) or length (1D). For molecules it is set to one.

   "NumiType%kgrp"
      Type:
         int

      Description:
         Number of k-points processed together.

   "NumiType%kinteg"
      Type:
         int

      Description:
         K-space parameter used in case of the symmetric grid.

   "NumiType%kmesh"
      Type:
         int

      Description:
         Parameter for the hybrid method. The quadratic bands are
         integrated linearly on a grid that is finer by a factor
         kmesh. (seems obsolete)

   "NumiType%kt"
      Type:
         int

      Description:
         Number of k-points.

   "NumiType%kuniqu"
      Type:
         int

      Description:
         Number of unique k-points.

   "NumiType%nblock"
      Type:
         int

      Description:
         Number of integration blocks.

   "NumiType%npx"
      Type:
         int

      Description:
         Block size.

   "NumiType%npxsym"
      Type:
         int

      Description:
         Obsolete.

   "NumiType%nrx"
      Type:
         int

      Description:
         Maximum number of radial points (see the radial section).

   "NumiType%nsimpl"
      Type:
         int

      Description:
         Number of simplices used for the irreducible Brillouin zone.

   "NumiType%nuelst"
      Type:
         int

      Description:
         Parameter for elliptical grid used to calculate the
         electrostatic interaction between spherical densities.

   "NumiType%nvelst"
      Type:
         int

      Description:
         Parameter for elliptical grid used to calculate the
         electrostatic interaction between spherical densities.

   "NumiType%nvertk"
      Type:
         int

      Description:
         Number of vertices per simplex (k-space integration).

   "NumiType%Serializer::type"
      Type:
         string_fixed_length

      Description:
         Information for the Serializer code.

   "NumiType%volnum"
      Type:
         float

      Description:
         Sum of the weight of the real space grid. This only converges
         with better grids for 3d systems. Otherwise is simply grows
         with grid size.


OccuType
--------

KF Section: OccuType
   **Content:** Occupation related info.

   "OccuType%chbnds"
      Type:
         bool

      Description:
         Technical option about skipping bands.

   "OccuType%dfermi"
      Type:
         float

      Description:
         Uncertainty in the fermi energy.

      Unit:
         hartree

   "OccuType%edegen"
      Type:
         float

      Description:
         When orbitals are degenerate (within edegen) their
         occupations are made equal.

      Unit:
         hartree

   "OccuType%edosmx"
      Type:
         float

      Description:
         Maximum energy to be used for the dos.

      Unit:
         hartree

   "OccuType%efermi"
      Type:
         float

      Description:
         Fermi energy.

      Unit:
         hartree

   "OccuType%esprd"
      Type:
         float

      Description:
         ktBoltz: electronic temperature to be used.

      Unit:
         hartree

   "OccuType%iopdos"
      Type:
         int

      Description:
         Whether to use volume (iopdos=1) or a surface integral
         (iopdos=0).

   "OccuType%klnear"
      Type:
         bool

      Description:
         Technical option.

   "OccuType%lfntmp"
      Type:
         bool

      Description:
         Technical option.

   "OccuType%nedos"
      Type:
         int

      Description:
         Number of energies at which the DOS is sampled.

   "OccuType%nfdirc"
      Type:
         int

      Description:
         Fermi is sampled at several energies at once, and (weight)
         averaged over them. The weights are in the DOS section.

   "OccuType%nfdrcx"
      Type:
         int

      Description:
         Maximum for nfdirc .

   "OccuType%nordr"
      Type:
         int

      Description:
         Order of the interpolation of the bands: no
         interpolation(nordr=0), linear(nordr=1), quadratic(nordr=2).

   "OccuType%Serializer::type"
      Type:
         string_fixed_length

      Description:
         Information for the Serializer code.

   "OccuType%tboltz"
      Type:
         float

      Description:
         Temperature Used for the weights efdirc to average the
         occupations over some energies near the fermi energy.

      Unit:
         hartree


PEDA
----

KF Section: PEDA
   **Content:** Periodic energy decomposition analysis.

   "PEDA%AdditionalZEROXC"
      Type:
         float

      Description:
         Extra term needed for meta gga's, otherwise XC terms would go
         wrong.

      Unit:
         hartree

   "PEDA%EpartPre"
      Type:
         float_array

      Description:
         Contributions to the preparation energy.1: kinetic, 2:
         coulomb, 3: xc.

      Unit:
         hartree

      Shape:
         [3]

   "PEDA%EpartZero"
      Type:
         float_array

      Description:
         Contributions to the energy of psi_0. 1: kinetic, 2: coulomb,
         3: xc.

      Unit:
         hartree

      Shape:
         [3]

   "PEDA%FragmentBondEnergy"
      Type:
         float_array

      Description:
         Bond energy of the fragments.

      Unit:
         hartree

      Shape:
         [fragment%nfrag]

   "PEDA%FragmentDispersion"
      Type:
         float_array

      Description:
         Empirical dispersion energy of the fragments.

      Unit:
         hartree

      Shape:
         [fragment%nfrag]

   "PEDA%FragmentElstat"
      Type:
         float_array

      Description:
         Electrostatic energy of the fragments.

      Unit:
         hartree

      Shape:
         [fragment%nfrag]

   "PEDA%FragmentKinetic"
      Type:
         float_array

      Description:
         Kinetic energy of the fragments.

      Unit:
         hartree

      Shape:
         [fragment%nfrag]

   "PEDA%FragmentMadelung"
      Type:
         float_array

      Description:
         Madelung energy of the fragments (almost always zero).

      Unit:
         hartree

      Shape:
         [fragment%nfrag]

   "PEDA%FragmentXC"
      Type:
         float_array

      Description:
         XC energy of the fragments.

      Unit:
         hartree

      Shape:
         [fragment%nfrag]

   "PEDA%IsGrimme"
      Type:
         bool_array

      Description:
         Whether empirical dispersion is used in the fragments and in
         the final system.

      Shape:
         [fragment%nfrag+1]


PEDA bond energy terms
----------------------

KF Section: PEDA bond energy terms
   **Content:** PEDA bond energy terms.

   "PEDA bond energy terms%Dispersion"
      Type:
         float

      Description:
         Dispersion contribution to the interaction energy.

      Unit:
         hartree

   "PEDA bond energy terms%E^0"
      Type:
         float

      Description:
         The energy of psi_0. This is the sum of the PauliRepulsion
         and Electrostatic terms, and also T^0+Elst^0+XC^0.

      Unit:
         hartree

   "PEDA bond energy terms%E_orb"
      Type:
         float

      Description:
         The orbital interaction energy. It is written as
         E_orb=T_orb+Elst_orb+XC_orb

      Unit:
         hartree

   "PEDA bond energy terms%Electrostatic"
      Type:
         float

      Description:
         Electrostatic contribution to the interaction energy.

      Unit:
         hartree

   "PEDA bond energy terms%Elst^0"
      Type:
         float

      Description:
         Electrostatic energy contribution to E^0.

      Unit:
         hartree

   "PEDA bond energy terms%Elst_orb"
      Type:
         float

      Description:
         Electrostatic energy contribution to E_orb.

      Unit:
         hartree

   "PEDA bond energy terms%OrbitalInteraction"
      Type:
         float

      Description:
         The orbital interaction contribution to the interaction
         energy.

      Unit:
         hartree

   "PEDA bond energy terms%PauliRepulsion"
      Type:
         float

      Description:
         Pauli contribution to the interaction energy.

      Unit:
         hartree

   "PEDA bond energy terms%T^0"
      Type:
         float

      Description:
         Kinetic energy contribution to E^0.

      Unit:
         hartree

   "PEDA bond energy terms%T_orb"
      Type:
         float

      Description:
         Kinetic energy contribution to E_orb.

      Unit:
         hartree

   "PEDA bond energy terms%TotalInteraction"
      Type:
         float

      Description:
         The total energy with respect to the fragments. It is the sum
         of PauliRepulsion+Electrostatic+OrbitalInteraction, and
         possibly Dispersion.

      Unit:
         hartree

   "PEDA bond energy terms%XC^0"
      Type:
         float

      Description:
         XC energy contribution to E^0.

      Unit:
         hartree

   "PEDA bond energy terms%XC_orb"
      Type:
         float

      Description:
         XC energy contribution to E_orb.

      Unit:
         hartree


PEDANOCV
--------

KF Section: PEDANOCV
   **Content:** ?

   "PEDANOCV%EigNOCV"
      Type:
         float_array

      Description:
         The NOCV eigen vectors.

      Shape:
         [SystType%nbas, SystType%nspin, kspace%kuniqu]

   "PEDANOCV%ENOCV"
      Type:
         float_array

      Description:
         ?

      Shape:
         [SystType%nbas+1, SystType%nspin, kspace%kuniqu]

   "PEDANOCV%nNOCV"
      Type:
         int_array

      Description:
         Index of the NOCVs.

      Shape:
         [SystType%nspin, kspace%kuniqu]

   "PEDANOCV%TNOCV"
      Type:
         float_array

      Description:
         ?

      Shape:
         [SystType%nbas, SystType%nspin, kspace%kuniqu]


PEDANOPR
--------

KF Section: PEDANOPR
   **Content:** ?

   "PEDANOPR%EigNOCV"
      Type:
         float_array

      Description:
         The NOCV eigen vectors.

      Shape:
         [SystType%nbas, SystType%nspin, kspace%kuniqu]

   "PEDANOPR%ENOCV"
      Type:
         float_array

      Description:
         ?

      Shape:
         [SystType%nbas+1, SystType%nspin, kspace%kuniqu]

   "PEDANOPR%nNOCV"
      Type:
         int_array

      Description:
         Index of the NOCVs.

      Shape:
         [SystType%nspin, kspace%kuniqu]

   "PEDANOPR%TNOCV"
      Type:
         float_array

      Description:
         ?

      Shape:
         [SystType%nbas, SystType%nspin, kspace%kuniqu]


PeriodicZlmFit
--------------

KF Section: PeriodicZlmFit
   **Content:** ZlmFit info related to periodic systems.

   "PeriodicZlmFit%aVec"
      Type:
         float_array

      Description:
         The lattice stored as a 3xnLatticeVectors matrix. Only the
         ndimk,ndimk part has meaning.

      Unit:
         bohr

      Shape:
         [kspace%ndim, kspace%ndim]

   "PeriodicZlmFit%cellCenter"
      Type:
         float_array

      Description:
         Origin of the cell.

      Shape:
         [3]

   "PeriodicZlmFit%cellMultipoles"
      Type:
         float_array

      Description:
         Multipole coefficients for the cells. Dimension:
         self%zlmFit%lMax+1)**2

      Shape:
         [:]

   "PeriodicZlmFit%fGaussianW"
      Type:
         float

      Description:
         Width for the gaussians around atom centers. (Only 3D)

   "PeriodicZlmFit%fGridSpacing"
      Type:
         float

      Description:
         Spacing for the fourier grid. Only used for 3D periodic
         systems.

   "PeriodicZlmFit%firstTopoCell"
      Type:
         int

      Description:
         First cell from whereon the fitting of the topological
         extrapolation is started.

   "PeriodicZlmFit%fKSpaceCutoff"
      Type:
         float

      Description:
         Cutoff criterion used in k-space. (Only 3D)

   "PeriodicZlmFit%fMultipoleCoeff"
      Type:
         float_array

      Description:
         Atomic multipole cofs.

      Shape:
         [nAtoms, nMultipolesFourier]

   "PeriodicZlmFit%lastTopoCell"
      Type:
         int

      Description:
         Last cell from whereon the fitting of topological
         extrapolation is started. For cells>lastTopoCell the
         extrapolation is used.

   "PeriodicZlmFit%nAtoms"
      Type:
         int

      Description:
         Number of atoms.

   "PeriodicZlmFit%nDim"
      Type:
         int

      Description:
         Numer of lattice vectors. (Same as geometry%ndim)

   "PeriodicZlmFit%neutralizingCharges"
      Type:
         float_array

      Description:
         ?

   "PeriodicZlmFit%nMultipolesFourier"
      Type:
         int

      Description:
         Number of multipoles used for the Fourier expansion. Only
         used for 3D periodic systems.

   "PeriodicZlmFit%nNeutralizingCharges"
      Type:
         int

      Description:
         ?

   "PeriodicZlmFit%orderTopoCells"
      Type:
         int

      Description:
         Order used to generate topological cells.

   "PeriodicZlmFit%orderTopoTrick"
      Type:
         int

      Description:
         Order for the topological extrapolation.

   "PeriodicZlmFit%Ren.ChargeMethod"
      Type:
         int

      Description:
         Method used to enforce charge neutrality. Either 1 or 2.

   "PeriodicZlmFit%TotalCharge"
      Type:
         float

      Description:
         ?

   "PeriodicZlmFit%xyzNeutralizingCharges"
      Type:
         float_array

      Description:
         ?


PeriodicZlmFit(pot)
-------------------

KF Section: PeriodicZlmFit(pot)
   **Content:** ZlmFit info related to periodic systems.

   "PeriodicZlmFit(pot)%aVec"
      Type:
         float_array

      Description:
         The lattice stored as a 3xnLatticeVectors matrix. Only the
         ndimk,ndimk part has meaning.

      Unit:
         bohr

      Shape:
         [kspace%ndim, kspace%ndim]

   "PeriodicZlmFit(pot)%cellCenter"
      Type:
         float_array

      Description:
         Origin of the cell.

      Shape:
         [3]

   "PeriodicZlmFit(pot)%cellMultipoles"
      Type:
         float_array

      Description:
         Multipole coefficients for the cells. Dimension:
         self%zlmFit%lMax+1)**2

      Shape:
         [:]

   "PeriodicZlmFit(pot)%fGaussianW"
      Type:
         float

      Description:
         Width for the gaussians around atom centers. (Only 3D)

   "PeriodicZlmFit(pot)%fGridSpacing"
      Type:
         float

      Description:
         Spacing for the fourier grid. Only used for 3D periodic
         systems.

   "PeriodicZlmFit(pot)%firstTopoCell"
      Type:
         int

      Description:
         First cell from whereon the fitting of the topological
         extrapolation is started.

   "PeriodicZlmFit(pot)%fKSpaceCutoff"
      Type:
         float

      Description:
         Cutoff criterion used in k-space. (Only 3D)

   "PeriodicZlmFit(pot)%fMultipoleCoeff"
      Type:
         float_array

      Description:
         Atomic multipole cofs.

      Shape:
         [nAtoms, nMultipolesFourier]

   "PeriodicZlmFit(pot)%lastTopoCell"
      Type:
         int

      Description:
         Last cell from whereon the fitting of topological
         extrapolation is started. For cells>lastTopoCell the
         extrapolation is used.

   "PeriodicZlmFit(pot)%nAtoms"
      Type:
         int

      Description:
         Number of atoms.

   "PeriodicZlmFit(pot)%nDim"
      Type:
         int

      Description:
         Numer of lattice vectors. (Same as geometry%ndim)

   "PeriodicZlmFit(pot)%neutralizingCharges"
      Type:
         float_array

      Description:
         ?

   "PeriodicZlmFit(pot)%nMultipolesFourier"
      Type:
         int

      Description:
         Number of multipoles used for the Fourier expansion. Only
         used for 3D periodic systems.

   "PeriodicZlmFit(pot)%nNeutralizingCharges"
      Type:
         int

      Description:
         ?

   "PeriodicZlmFit(pot)%orderTopoCells"
      Type:
         int

      Description:
         Order used to generate topological cells.

   "PeriodicZlmFit(pot)%orderTopoTrick"
      Type:
         int

      Description:
         Order for the topological extrapolation.

   "PeriodicZlmFit(pot)%Ren.ChargeMethod"
      Type:
         int

      Description:
         Method used to enforce charge neutrality. Either 1 or 2.

   "PeriodicZlmFit(pot)%TotalCharge"
      Type:
         float

      Description:
         ?

   "PeriodicZlmFit(pot)%xyzNeutralizingCharges"
      Type:
         float_array

      Description:
         ?


PeriodicZlmFit(pot)-ZlmFit
--------------------------

KF Section: PeriodicZlmFit(pot)-ZlmFit
   **Content:** General zlm fit info.

   "PeriodicZlmFit(pot)-ZlmFit%densityThresh"
      Type:
         float_array

      Description:
         Threshold for the density.

      Shape:
         [nAtoms]

   "PeriodicZlmFit(pot)-ZlmFit%lMax"
      Type:
         int

      Description:
         Number of atoms.

   "PeriodicZlmFit(pot)-ZlmFit%lMaxExpansion"
      Type:
         int_array

      Description:
         Maximum l-value for the fit functions per atom.

      Shape:
         [nAtoms]

   "PeriodicZlmFit(pot)-ZlmFit%maxNPointsRadGrid"
      Type:
         int

      Description:
         ?.

   "PeriodicZlmFit(pot)-ZlmFit%nAtoms"
      Type:
         int

      Description:
         Number of atoms.

   "PeriodicZlmFit(pot)-ZlmFit%nRadialPoints"
      Type:
         int_array

      Description:
         Number of radial points per atom.

      Shape:
         [nAtoms]

   "PeriodicZlmFit(pot)-ZlmFit%nSpin"
      Type:
         int

      Description:
         Number of spin components.

      Possible values:
         [1, 2]

   "PeriodicZlmFit(pot)-ZlmFit%potentialThresh"
      Type:
         float_array

      Description:
         Threshold for the potential.

      Unit:
         a.u.

      Shape:
         [nAtoms]

   "PeriodicZlmFit(pot)-ZlmFit%projCoeff"
      Type:
         float_array

      Description:
         Projection coefficients.

      Shape:
         [sizeProjCoeff]

   "PeriodicZlmFit(pot)-ZlmFit%pruning"
      Type:
         bool

      Description:
         Whether or not to prune.

   "PeriodicZlmFit(pot)-ZlmFit%pruningL"
      Type:
         int

      Description:
         ?.

   "PeriodicZlmFit(pot)-ZlmFit%pruningThreshDist"
      Type:
         float

      Description:
         Distance threshold for pruning.

      Unit:
         bohr

   "PeriodicZlmFit(pot)-ZlmFit%radialGrid"
      Type:
         float_array

      Description:
         Radial grids per atom.

      Shape:
         [nAtoms, maxNPointsRadGrid]

   "PeriodicZlmFit(pot)-ZlmFit%sizeProjCoeff"
      Type:
         int

      Description:
         ?.

   "PeriodicZlmFit(pot)-ZlmFit%xyzAtoms"
      Type:
         float_array

      Description:
         Atom coordinates.

      Unit:
         bohr

      Shape:
         [3, nAtoms]


PeriodicZlmFit-ZlmFit
---------------------

KF Section: PeriodicZlmFit-ZlmFit
   **Content:** General zlm fit info.

   "PeriodicZlmFit-ZlmFit%densityThresh"
      Type:
         float_array

      Description:
         Threshold for the density.

      Shape:
         [nAtoms]

   "PeriodicZlmFit-ZlmFit%lMax"
      Type:
         int

      Description:
         Number of atoms.

   "PeriodicZlmFit-ZlmFit%lMaxExpansion"
      Type:
         int_array

      Description:
         Maximum l-value for the fit functions per atom.

      Shape:
         [nAtoms]

   "PeriodicZlmFit-ZlmFit%maxNPointsRadGrid"
      Type:
         int

      Description:
         ?.

   "PeriodicZlmFit-ZlmFit%nAtoms"
      Type:
         int

      Description:
         Number of atoms.

   "PeriodicZlmFit-ZlmFit%nRadialPoints"
      Type:
         int_array

      Description:
         Number of radial points per atom.

      Shape:
         [nAtoms]

   "PeriodicZlmFit-ZlmFit%nSpin"
      Type:
         int

      Description:
         Number of spin components.

      Possible values:
         [1, 2]

   "PeriodicZlmFit-ZlmFit%potentialThresh"
      Type:
         float_array

      Description:
         Threshold for the potential.

      Unit:
         a.u.

      Shape:
         [nAtoms]

   "PeriodicZlmFit-ZlmFit%projCoeff"
      Type:
         float_array

      Description:
         Projection coefficients.

      Shape:
         [sizeProjCoeff]

   "PeriodicZlmFit-ZlmFit%pruning"
      Type:
         bool

      Description:
         Whether or not to prune.

   "PeriodicZlmFit-ZlmFit%pruningL"
      Type:
         int

      Description:
         ?.

   "PeriodicZlmFit-ZlmFit%pruningThreshDist"
      Type:
         float

      Description:
         Distance threshold for pruning.

      Unit:
         bohr

   "PeriodicZlmFit-ZlmFit%radialGrid"
      Type:
         float_array

      Description:
         Radial grids per atom.

      Shape:
         [nAtoms, maxNPointsRadGrid]

   "PeriodicZlmFit-ZlmFit%sizeProjCoeff"
      Type:
         int

      Description:
         ?.

   "PeriodicZlmFit-ZlmFit%xyzAtoms"
      Type:
         float_array

      Description:
         Atom coordinates.

      Unit:
         bohr

      Shape:
         [3, nAtoms]


phonon_curves
-------------

KF Section: phonon_curves
   **Content:** Phonon dispersion curves.

   "phonon_curves%brav_type"
      Type:
         string

      Description:
         Type of the lattice.

   "phonon_curves%Edge_#_bands"
      Type:
         float_array

      Description:
         The band energies

      Shape:
         [nBands, nSpin, :]

   "phonon_curves%Edge_#_direction"
      Type:
         float_array

      Description:
         Direction vector.

      Shape:
         [nDimK]

   "phonon_curves%Edge_#_kPoints"
      Type:
         float_array

      Description:
         Coordinates for points along the edge.

      Shape:
         [nDimK, :]

   "phonon_curves%Edge_#_labels"
      Type:
         lchar_string_array

      Description:
         Labels for begin and end point of the edge.

      Shape:
         [2]

   "phonon_curves%Edge_#_lGamma"
      Type:
         bool

      Description:
         Is gamma point?

   "phonon_curves%Edge_#_nKPoints"
      Type:
         int

      Description:
         The nr. of k points along the edge.

   "phonon_curves%Edge_#_vertices"
      Type:
         float_array

      Description:
         Begin and end point of the edge.

      Shape:
         [nDimK, 2]

   "phonon_curves%Edge_#_xFor1DPlotting"
      Type:
         float_array

      Description:
         x Coordinate for points along the edge.

      Shape:
         [:]

   "phonon_curves%indexLowestBand"
      Type:
         int

      Description:
         ?

   "phonon_curves%nBands"
      Type:
         int

      Description:
         Number of bands.

   "phonon_curves%nBas"
      Type:
         int

      Description:
         Number of basis functions.

   "phonon_curves%nDimK"
      Type:
         int

      Description:
         Dimension of the reciprocal space.

   "phonon_curves%nEdges"
      Type:
         int

      Description:
         The number of edges. An edge is a line-segment through
         k-space. It has a begin and end point and possibly points in
         between.

   "phonon_curves%nEdgesInPath"
      Type:
         int

      Description:
         A path is built up from a number of edges.

   "phonon_curves%nSpin"
      Type:
         int

      Description:
         Number of spin components.

      Possible values:
         [1, 2]

   "phonon_curves%path"
      Type:
         int_array

      Description:
         If the (edge) index is negative it means that the vertices of
         the edge abs(index) are swapped e.g. path =
         (1,2,3,0,-3,-2,-1) goes though edges 1,2,3, then there's a
         jump, and then it goes back.

      Shape:
         [nEdgesInPath]

   "phonon_curves%path_source"
      Type:
         string

      Description:
         Source or program used to generate the path.

      Possible values:
         ['input', 'kpath', 'seekpath']

   "phonon_curves%path_type"
      Type:
         string

      Description:
         ?


Phonons
-------

KF Section: Phonons
   **Content:** Information on the numerical phonons (super cell)
   setup. NB: the reciprocal cell of the super cell  is smaller than
   the reciprocal primitive cell.

   "Phonons%Modes"
      Type:
         float_array

      Description:
         The normal modes with the translational symmetry of the super
         cell.

      Shape:
         [3, nAtoms, 3, NumAtomsPrim, nK]

   "Phonons%nAtoms"
      Type:
         int

      Description:
         Number of atoms in the super cell.

   "Phonons%nK"
      Type:
         int

      Description:
         Number of gamma-points (of the super cell) that fit into the
         primitive reciprocal cell.

   "Phonons%NumAtomsPrim"
      Type:
         int

      Description:
         Number of atoms in the primitive cell.

   "Phonons%xyzKSuper"
      Type:
         float_array

      Description:
         The coordinates of the gamma  points that fit into the
         primitive reciprocal cell.

      Shape:
         [3, nK]


Plot
----

KF Section: Plot
   **Content:** Generic section to store x-y plots.

   "Plot%numPlots"
      Type:
         int

      Description:
         Number of plots.

   "Plot%NumPoints(#)"
      Type:
         int

      Description:
         Number of x points for plot #.

   "Plot%NumYSeries(#)"
      Type:
         int

      Description:
         Number of y series for plot #.

   "Plot%Title(#)"
      Type:
         string

      Description:
         Title of plot #

   "Plot%XLabel(#)"
      Type:
         string

      Description:
         X label for plot #.

   "Plot%XUnit(#)"
      Type:
         string

      Description:
         X unit for plot #.

   "Plot%XValues(#)"
      Type:
         float_array

      Description:
         X values for plot #.

      Shape:
         [:]

   "Plot%YLabel(#)"
      Type:
         string

      Description:
         Y label for plot #.

   "Plot%YUnit(#)"
      Type:
         string

      Description:
         Y unit for plot #.

   "Plot%YValues(#)"
      Type:
         float_array

      Description:
         Y values for plot #. Array has extra column NumYSeries.


PrecType
--------

KF Section: PrecType
   **Content:** Precision related info.

   "PrecType%cutoff"
      Type:
         float

      Description:
         cutoff criterion.

   "PrecType%dmadel"
      Type:
         float

      Description:
         Decay width parameter for the Madelung screening function.

   "PrecType%fermfc"
      Type:
         float

      Description:
         Another parameter for the Madelung screening.

   "PrecType%ldscrm"
      Type:
         bool

      Description:
         Use directional screening. Only relevant when Madelung
         screening is used: old STO fit and COSMO.

   "PrecType%ncel"
      Type:
         int

      Description:
         Number of cells.

   "PrecType%rcelx"
      Type:
         float

      Description:
         Largest distance of all the cells considered.

   "PrecType%rfar"
      Type:
         float

      Description:
         Maximum extension of radial functions. Not used.

   "PrecType%rmadel"
      Type:
         float

      Description:
         Distance parameter for the Madelung screening function.

   "PrecType%scrcor"
      Type:
         float

      Description:
         Dependency%Core input parameter. (core/core overlap)

   "PrecType%scrcv"
      Type:
         float

      Description:
         Dependency%CoreValence input parameter.

   "PrecType%scrfit"
      Type:
         float

      Description:
         Dependency%Fit input parameter.

   "PrecType%scrval"
      Type:
         float

      Description:
         Dependency%Basis input parameter.

   "PrecType%Serializer::type"
      Type:
         string_fixed_length

      Description:
         Information for the Serializer code.


Properties
----------

KF Section: Properties
   **Content:** Property section.

   "Properties%BP atoms"
      Type:
         int_array

      Description:
         ?

      Shape:
         [BP number of, 3]

   "Properties%BP number of"
      Type:
         int

      Description:
         Number of bond paths (QTAIM).

   "Properties%BP shift"
      Type:
         float_array

      Description:
         (lattice) shifts for start and end atoms

      Shape:
         [3, BP number of, 2]

   "Properties%BP step number"
      Type:
         int_array

      Description:
         Number of steps in the path (QTAIM).

      Shape:
         [BP number of]

   "Properties%BPs and their properties"
      Type:
         float_array

      Description:
         ?

      Shape:
         [BP number of, :, 13]

   "Properties%CP code (Rank,Signature)"
      Type:
         float_array

      Description:
         Characterization of the critical points. 1: (3,-3) atom
         critical point. 2: (3,+3) cage critical point. 3: (3,-1) bond
         critical point. 4: (3,+1) ring critical point.

      Shape:
         [CP number of]

   "Properties%CP coordinates"
      Type:
         float_array

      Description:
         Coordinates of the critical points (QTAIM).

      Shape:
         [CP number of, 3]

   "Properties%CP density at"
      Type:
         float_array

      Description:
         Density at the critical points (QTAIM).

      Shape:
         [CP number of]

   "Properties%CP density gradient at"
      Type:
         float_array

      Description:
         Gradient of the density at the critical points (QTAIM).

      Shape:
         [CP number of, 3]

   "Properties%CP density Hessian at"
      Type:
         float_array

      Description:
         Hessian of the density at the critical points (QTAIM).
         Compressed symmetric storage.

      Shape:
         [CP number of, 6]

   "Properties%CP eigenvalues of Hessian"
      Type:
         float_array

      Description:
         Eigenvalues of the Hessian of the density at the critical
         points (QTAIM).

      Shape:
         [CP number of, 3]

   "Properties%CP eigenvectors of Hessian"
      Type:
         float_array

      Description:
         Eigenvectors of the Hessian of the density at the critical
         points (QTAIM).

      Shape:
         [CP number of, 9]

   "Properties%CP number of"
      Type:
         int

      Description:
         Number of critical points for the density (QTAIM).

   "Properties%nEntries"
      Type:
         int

      Description:
         Number of properties.

   "Properties%Subtype(#)"
      Type:
         string_fixed_length

      Description:
         Extra detail about the property. For a charge property this
         could be Mulliken.

   "Properties%Type(#)"
      Type:
         string

      Description:
         Type of the property, like energy, gradients, charges, etc.

   "Properties%Value(#)"
      Type:
         float_array

      Description:
         The value(s) of the property.


radial
------

KF Section: radial
   **Content:** A system can be built up from fragments, allowing an
   energy decomposition. The bonding energy will be with respect to
   the fragments.

   "radial%cutoff"
      Type:
         float

      Description:
         Cutt off criterion for the radial tables.

   "radial%ncelforscreening"
      Type:
         int

      Description:
         Number of cells needed for screening (obsolete).

   "radial%ncore"
      Type:
         int_array

      Description:
         Number of radial core functions per type.

      Shape:
         [geometry%ntyp]

   "radial%nfit"
      Type:
         int_array

      Description:
         Number of radial core functions per type.

      Shape:
         [geometry%ntyp]

   "radial%nr"
      Type:
         int_array

      Description:
         Number of radial points per type.

      Shape:
         [geometry%ntyp]

   "radial%nrx"
      Type:
         int

      Description:
         Maximum number of radial points for any type.

   "radial%rad"
      Type:
         float_array

      Description:
         Maximum number of radial points for any type.

      Shape:
         [nrx, geometry%ntyp]

   "radial%xyzcelforscreening"
      Type:
         float_array

      Description:
         Cell coordinates needed for screening (obsolete).

      Shape:
         [3, ncelforscreening]


radial tables type#
-------------------

KF Section: radial tables type#
   **Content:** Information about the eigensystem.

   "radial tables type#%alj"
      Type:
         string

      Description:
         Labels for the valence orbitals with each label having a
         length of six characters.

   "radial tables type#%d2rho"
      Type:
         float_array

      Description:
         Second derivative of the density.

      Shape:
         [nRadialPoints]

   "radial tables type#%dfxc"
      Type:
         float_array

      Description:
         Derivative of the XC energy density.

      Shape:
         [nRadialPoints]

   "radial tables type#%drho"
      Type:
         float_array

      Description:
         Radial derivative of density.

      Shape:
         [nRadialPoints]

   "radial tables type#%drho(valence)"
      Type:
         float_array

      Description:
         Radial derivative of valence density.

      Shape:
         [nRadialPoints]

   "radial tables type#%dvcoul"
      Type:
         float_array

      Description:
         Derivative of the Coulomb potential.

      Shape:
         [nRadialPoints]

   "radial tables type#%ecor"
      Type:
         float_array

      Description:
         Some hardcoded X+C energies, like Becke88X+Perdew86c.

      Unit:
         hartree

      Shape:
         [14]

   "radial tables type#%ekin(valence)"
      Type:
         float

      Description:
         Kinetic energy due to the sum of valence NAOs.

      Unit:
         hartree

   "radial tables type#%eorb"
      Type:
         float_array

      Description:
         Valence orbital energies. The number of spin components is
         usually 1, unless one uses unrestricted reference.

      Shape:
         [nao, :]

   "radial tables type#%etotal"
      Type:
         float_array

      Description:
         Total energy for 14 hardcoded functionals.

      Unit:
         hartree

      Shape:
         [14]

   "radial tables type#%excterms"
      Type:
         float_array

      Description:
         Some hardcoded xc terms, like Becke88X.

      Unit:
         hartree

      Shape:
         [20]

   "radial tables type#%fxc"
      Type:
         float_array

      Description:
         XC energy density.

      Shape:
         [nRadialPoints]

   "radial tables type#%gradPot"
      Type:
         float_array

      Description:
         Derivative of the KS potential.

      Shape:
         [nRadialPoints]

   "radial tables type#%gradRho(core)"
      Type:
         float_array

      Description:
         Radial derivative of the core density.

      Shape:
         [nRadialPoints]

   "radial tables type#%gradRho(valence)"
      Type:
         float_array

      Description:
         Radial derivative of the valence density.

      Shape:
         [nRadialPoints]

   "radial tables type#%gradTau(core)"
      Type:
         float_array

      Description:
         Gradient of core contribution to tau.

      Shape:
         [nRadialPoints]

   "radial tables type#%nao"
      Type:
         int

      Description:
         Number of numerical atomic orbitals (solutions for a
         spherical atom).

   "radial tables type#%ncell"
      Type:
         int

      Description:
         Number of cells.

   "radial tables type#%ncore"
      Type:
         int

      Description:
         Number of core orbitals.

   "radial tables type#%neutralizing density"
      Type:
         float_array

      Description:
         May be used for atomic based neutralizing densities (charged
         cells).

      Shape:
         [nRadialPoints]

   "radial tables type#%nfit"
      Type:
         int

      Description:
         Number of fit functions.

   "radial tables type#%nRadialPoints"
      Type:
         int

      Description:
         Number of radial points.

   "radial tables type#%nspna"
      Type:
         int

      Description:
         Spin multiplicity for spherical atoms, in practice this is
         always 1.

   "radial tables type#%qeff"
      Type:
         float

      Description:
         Nett charge of the atom, usually zero.

   "radial tables type#%qnao"
      Type:
         float_array

      Description:
         Occupations of the valence NAOs.

      Shape:
         [nao]

   "radial tables type#%qnuclr"
      Type:
         float

      Description:
         Charge of the nucleus (almost always the atomic number).

   "radial tables type#%qval"
      Type:
         float

      Description:
         Total valence occupation.

   "radial tables type#%radius of most diffuse NAO"
      Type:
         float

      Description:
         Radius of the most diffuse NAO.

      Unit:
         bohr

   "radial tables type#%rho"
      Type:
         float_array

      Description:
         Density.

      Shape:
         [nRadialPoints]

   "radial tables type#%rho(valence)"
      Type:
         float_array

      Description:
         Valence density.

      Shape:
         [nRadialPoints]

   "radial tables type#%secDerRho(core)"
      Type:
         float_array

      Description:
         Second derivative of the core density.

      Shape:
         [nRadialPoints]

   "radial tables type#%secDerRho(valence)"
      Type:
         float_array

      Description:
         Second derivative of the valence density.

      Shape:
         [nRadialPoints]

   "radial tables type#%tau"
      Type:
         float_array

      Description:
         Tau =0.5*(dpsi)**2.

      Shape:
         [nRadialPoints]

   "radial tables type#%tau(core)"
      Type:
         float_array

      Description:
         Core contribution to tau.

      Shape:
         [nRadialPoints]

   "radial tables type#%tau(valence)"
      Type:
         float_array

      Description:
         Valence contribution to tau.

      Shape:
         [nRadialPoints]

   "radial tables type#%tauAsymVal"
      Type:
         float_array

      Description:
         Asymmetric valence tau (=0.5 psi d**2 psi).

      Shape:
         [nRadialPoints]

   "radial tables type#%totalPotential"
      Type:
         float_array

      Description:
         Total KS potential.

      Shape:
         [nRadialPoints]

   "radial tables type#%valkin"
      Type:
         float_array

      Description:
         Valence kinetic energy density.

      Shape:
         [nRadialPoints]

   "radial tables type#%vcoul"
      Type:
         float_array

      Description:
         Coulomb potential.

      Shape:
         [nRadialPoints]

   "radial tables type#%vxc"
      Type:
         float_array

      Description:
         XC potential.

      Shape:
         [nRadialPoints]


RadialAtomicFunctions
---------------------

KF Section: RadialAtomicFunctions
   **Content:** Info regarding spherical atom centered functions.

   "RadialAtomicFunctions%d2RadialFunc(#{func},#{type})"
      Type:
         float_array

      Description:
         Second derivative of the radial function.

      Shape:
         [NumericalBasisSets%NumRad(#{type})]

   "RadialAtomicFunctions%dRadialFunc(#{func},#{type})"
      Type:
         float_array

      Description:
         Derivative of the radial function.

      Shape:
         [NumericalBasisSets%NumRad(#{type})]

   "RadialAtomicFunctions%FunctionType(#{func},#{type})"
      Type:
         string

      Description:
         FunctionType(a,b) gives the name of function a for type b. It
         could have a value like core density.

   "RadialAtomicFunctions%nFunctions"
      Type:
         int

      Description:
         The number of radial functions stored for each type. For
         instance if you store the core and the valence density it is
         two.

   "RadialAtomicFunctions%nTypes"
      Type:
         int

      Description:
         The number of types: elements with a different basis set.
         Normally this is just the number of distinct elements in the
         system.

   "RadialAtomicFunctions%RadialFunc(#{func},#{type})"
      Type:
         float_array

      Description:
         RadialFunc(a,b) gives the radial table for function a for
         type b

      Shape:
         [NumericalBasisSets%NumRad(#{type})]


response
--------

KF Section: response
   **Content:** Old response.

   "response%nfrad"
      Type:
         int_array

      Description:
         Number of radial functions per type.

      Shape:
         [geometry%ntyp]

   "response%xyzcel"
      Type:
         float_array

      Description:
         Cell coordinates.

      Shape:
         [3, PrecType%ncel]


Response TD-CDFT
----------------

KF Section: Response TD-CDFT
   **Content:** Results of te response calculation.

   "Response TD-CDFT%ActiveXYZ"
      Type:
         bool_array

      Description:
         Whether the cartesian components are active.

      Shape:
         [3]

   "Response TD-CDFT%Converged"
      Type:
         bool_array

      Description:
         Whether the response-SCF converged for all frequencies.

      Shape:
         [Number of Frequencies]

   "Response TD-CDFT%DielecFunc - Imag Part"
      Type:
         float_array

      Description:
         Imaginary part of the dielectric function (relative
         permittivity).

      Shape:
         [3, 3, Number of Frequencies]

   "Response TD-CDFT%DielecFunc - Real Part"
      Type:
         float_array

      Description:
         Real part of dielectric function (relative permittivity).

      Shape:
         [3, 3, Number of Frequencies]

   "Response TD-CDFT%DielecFunc-boots - Imag Part"
      Type:
         float_array

      Description:
         Imaginary part of the dielectric function.

      Shape:
         [3, 3, Number of Frequencies]

   "Response TD-CDFT%DielecFunc-boots - Real Part"
      Type:
         float_array

      Description:
         Real part of dielectric function.

      Shape:
         [3, 3, Number of Frequencies]

   "Response TD-CDFT%Frequencies in au"
      Type:
         float_array

      Description:
         Frequencies.

      Shape:
         [Number of Frequencies]

   "Response TD-CDFT%Number of Frequencies"
      Type:
         int

      Description:
         Number of frequencies.

   "Response TD-CDFT%Polarisabi - Imag Part"
      Type:
         float_array

      Description:
         Imaginary part of the Polarizability.

      Shape:
         [3, 3, Number of Frequencies]

   "Response TD-CDFT%Polarisabi - Real Part"
      Type:
         float_array

      Description:
         Real part of Polarizability.

      Shape:
         [3, 3, Number of Frequencies]

   "Response TD-CDFT%Polarisabi-boots - Imag Part"
      Type:
         float_array

      Description:
         Imaginary part of the Polarizability.

      Shape:
         [3, 3, Number of Frequencies]

   "Response TD-CDFT%Polarisabi-boots - Real Part"
      Type:
         float_array

      Description:
         Real part of Polarizability.

      Shape:
         [3, 3, Number of Frequencies]

   "Response TD-CDFT%RefraIndex - Imag Part"
      Type:
         float_array

      Description:
         Imaginary part of the refractive index.

      Shape:
         [3, 3, Number of Frequencies]

   "Response TD-CDFT%RefraIndex - Real Part"
      Type:
         float_array

      Description:
         Real part of refractive index.

      Shape:
         [3, 3, Number of Frequencies]

   "Response TD-CDFT%RefraIndex-boots - Imag Part"
      Type:
         float_array

      Description:
         Imaginary part of the refractive index.

      Shape:
         [3, 3, Number of Frequencies]

   "Response TD-CDFT%RefraIndex-boots - Real Part"
      Type:
         float_array

      Description:
         Real part of refractive index.

      Shape:
         [3, 3, Number of Frequencies]

   "Response TD-CDFT%Susceptibi - Imag Part"
      Type:
         float_array

      Description:
         Imaginary part of the susceptibility.

      Shape:
         [3, 3, Number of Frequencies]

   "Response TD-CDFT%Susceptibi - Real Part"
      Type:
         float_array

      Description:
         Real part of the susceptibility.

      Shape:
         [3, 3, Number of Frequencies]

   "Response TD-CDFT%Susceptibi-boots - Imag Part"
      Type:
         float_array

      Description:
         Imaginary part of the susceptibility.

      Shape:
         [3, 3, Number of Frequencies]

   "Response TD-CDFT%Susceptibi-boots - Real Part"
      Type:
         float_array

      Description:
         Real part of the susceptibility.

      Shape:
         [3, 3, Number of Frequencies]


ResponseEigenSystem
-------------------

KF Section: ResponseEigenSystem
   **Content:** Store eignesystem in another way.

   "ResponseEigenSystem%Data"
      Type:
         float_array

      Description:
         Outer loop over kun, then spin. eigenvalues are written and
         real part of eigsys followed by the imag part.

   "ResponseEigenSystem%EigenValues"
      Type:
         float_array

      Description:
         Just the eigenvalues. Like in data but without the
         eigenvectors.


ResponseRestartInfo
-------------------

KF Section: ResponseRestartInfo
   **Content:** Info for restarting new response.

   "ResponseRestartInfo%IsActiveXYZ"
      Type:
         bool_array

      Description:
         Whether the cartesian components are active.

      Shape:
         [3]

   "ResponseRestartInfo%LowFreqAlgo"
      Type:
         bool

      Description:
         Whether to use the low frequency algorithm.

   "ResponseRestartInfo%nBand"
      Type:
         int

      Description:
         Number of bands.

   "ResponseRestartInfo%nBas"
      Type:
         int

      Description:
         Number of basis functions.

   "ResponseRestartInfo%nFreq"
      Type:
         int

      Description:
         Number of frequencies.

   "ResponseRestartInfo%nFul"
      Type:
         int

      Description:
         Number of fully occupied bands.

   "ResponseRestartInfo%nOcc"
      Type:
         int

      Description:
         Number of bands with an occupation > 0.

   "ResponseRestartInfo%nPar"
      Type:
         int

      Description:
         Number of partially occupied bands.

   "ResponseRestartInfo%nSpin"
      Type:
         int

      Description:
         Number of spin components.

      Possible values:
         [1, 2]

   "ResponseRestartInfo%nVir"
      Type:
         int

      Description:
         Number of virtual (unoccupied) bands.


RPA energies
------------

KF Section: RPA energies
   **Content:** ?

   "RPA energies%Direct RPA correlation"
      Type:
         float

      Description:
         ?

   "RPA energies%GM Delta P correlation"
      Type:
         float_array

      Description:
         ?

   "RPA energies%RPA correlation"
      Type:
         float

      Description:
         ?

   "RPA energies%RPA exchange"
      Type:
         float

      Description:
         ?

   "RPA energies%RPA xc"
      Type:
         float_array

      Description:
         ?

   "RPA energies%SOS-MP2 correlation"
      Type:
         float

      Description:
         ?

   "RPA energies%SOX"
      Type:
         float

      Description:
         ?


Scalar Atomic Properties
------------------------

KF Section: Scalar Atomic Properties
   **Content:** Scalar numbers per atom.

   "Scalar Atomic Properties%*"
      Type:
         float_array

      Description:
         .

      Shape:
         [Molecule%nAtoms]

   "Scalar Atomic Properties%Number of properties"
      Type:
         int

      Description:
         Number of properties.

   "Scalar Atomic Properties%Property names"
      Type:
         lchar_string_array

      Description:
         names of the properties.

      Shape:
         [Number of properties]


SCCLogger
---------

KF Section: SCCLogger
   **Content:** Information on the progress of the SCF procedure.

   "SCCLogger%coefficients(#)"
      Type:
         float_array

      Description:
         ?

   "SCCLogger%Converged"
      Type:
         bool

      Description:
         ?

   "SCCLogger%Criterion"
      Type:
         float

      Description:
         ?

   "SCCLogger%currentEntryOpen"
      Type:
         bool

      Description:
         Information might be incomplete when this is True.

   "SCCLogger%error(#{cycle})"
      Type:
         float

      Description:
         Self Consistent error in the density.

   "SCCLogger%ItemName(#)"
      Type:
         string

      Description:
         Allowed names per cycle in this section.

      Possible values:
         ['mix', 'error', 'nvctr', 'method', 'nVectors',
         'iterationNumbers', 'coefficients']

   "SCCLogger%iterationNumbers(#)"
      Type:
         int_array

      Description:
         ?

   "SCCLogger%LastError"
      Type:
         float

      Description:
         ?

   "SCCLogger%method(#{cycle})"
      Type:
         string

      Description:
         A letter indicating which algorithm was used. m: mixing, d:
         diis.

   "SCCLogger%mix(#{cycle})"
      Type:
         float

      Description:
         Mixing parameter used.

   "SCCLogger%nEntries"
      Type:
         int

      Description:
         Number of SCF cycles done.

   "SCCLogger%nFailedSCF"
      Type:
         int

      Description:
         ?

   "SCCLogger%nIterations"
      Type:
         int

      Description:
         ?

   "SCCLogger%nIterationsGlobal"
      Type:
         int

      Description:
         ?

   "SCCLogger%nSCF"
      Type:
         int

      Description:
         ?

   "SCCLogger%nvctr(#{cycle})"
      Type:
         int

      Description:
         Number of older densities used to guess the next density.

   "SCCLogger%nVectors(#)"
      Type:
         int

      Description:
         ?


scf
---

KF Section: scf
   **Content:** Information about the self consistent procedure.
   Mostly outdated.

   "scf%degenerate"
      Type:
         bool

      Description:
         Degenerate option to make weights for degenerate bands equal.

   "scf%parmin"
      Type:
         float

      Description:
         Minimum for the mixing parameter.

   "scf%parmix"
      Type:
         float

      Description:
         Mixing parameter.

   "scf%scfrtx"
      Type:
         float

      Description:
         .


Symmetry
--------

KF Section: Symmetry
   **Content:** Info regarding the symmetry of the system.

   "Symmetry%iatopr"
      Type:
         int_array

      Description:
         Each operator maps an atom to another atom:
         jAtom=iatopr(iAtom,iOper).

      Shape:
         [Molecule%nAtoms, Nr. of operators]

   "Symmetry%Inverse Operator Index"
      Type:
         int_array

      Description:
         Which operator is the inverse operator?

      Shape:
         [Nr. of operators]

   "Symmetry%lxsum"
      Type:
         int

      Description:
         If lmax is the max l value occurring this is sum_l^lmax
         (2*l+1)**2: the total nr. of spherical harmonics with l
         smaller or equal than lmax.

   "Symmetry%Nr. of operators"
      Type:
         int

      Description:
         The number of symmetry operations.

   "Symmetry%Nr. of operators (k-space)"
      Type:
         int

      Description:
         The number of symmetry operations.

   "Symmetry%operatorAtomShift"
      Type:
         float_array

      Description:
         Each operator can move an atom to another cell. Will be a
         lattice translation.

      Shape:
         [3, Molecule%nAtoms, Nr. of operators]

   "Symmetry%Operators"
      Type:
         float_array

      Description:
         The point group part of the space group operators.

      Shape:
         [3, 3, Nr. of operators]

   "Symmetry%Operators (k-space)"
      Type:
         float_array

      Description:
         The symmetry operators in reciprocal space.

      Shape:
         [:, :, Nr. of operators (k-space)]

   "Symmetry%oprzlm"
      Type:
         float_array

      Description:
         Zlm representation of the operators. An operator working on
         l,m, makes it into a linear combi of the same l.

      Shape:
         [lxsum, Nr. of operators]

   "Symmetry%Translations"
      Type:
         float_array

      Description:
         The translation part of the space group operators (partial
         fractional lattice displacements).

      Shape:
         [3, Nr. of operators]


SystType
--------

KF Section: SystType
   **Content:** Basis set and other aspects of the calculation.

   "SystType%ioptxc"
      Type:
         int

      Description:
         Obscure XC option. 0: x-alpha, 1: vosko-wilk-nusair, 2:
         vosko-wilk-nusair + stoll correction.

   "SystType%lcorex"
      Type:
         int

      Description:
         Maximum l-value for frozen core functions.

   "SystType%lfitx"
      Type:
         int

      Description:
         Maximum l-value for STO fit functions (if any).

   "SystType%lvalx"
      Type:
         int

      Description:
         Maximum l-value for valence functions.

   "SystType%lxsum"
      Type:
         int

      Description:
         Space required to describe mapping of Zlm's under a symmetry
         operation. The maximum l is max(lcorex,lfitx,lvalx).

   "SystType%nband"
      Type:
         int

      Description:
         Number of bands to be stored or printed. Smaller or equal to
         nbas.

   "SystType%nbas"
      Type:
         int

      Description:
         Number of (valence) basis functions.

   "SystType%ncores"
      Type:
         int

      Description:
         Number of frozen core functions.

   "SystType%ncorex"
      Type:
         int

      Description:
         Obsolete, not used. Maximum nr. of radial core functions per
         type.

   "SystType%ncorez"
      Type:
         int

      Description:
         Number of slater type core functions (obsolete, not used).

   "SystType%nfitt"
      Type:
         int

      Description:
         Number of STO fit functions.

   "SystType%nfitx"
      Type:
         int

      Description:
         Maximum number of radial STO fit functions per type.

   "SystType%nfrag"
      Type:
         int

      Description:
         Number of fragments to be used for the calculation.

   "SystType%ngross"
      Type:
         int

      Description:
         Number of user requested gross populations to print.

   "SystType%noverl"
      Type:
         int

      Description:
         Number of user requested overlap populations to print.

   "SystType%nspin"
      Type:
         int

      Description:
         Number of spin components for the eigenvectors. 1) Spin
         restricted, 2) Spin unrestricted: eigenvectors can be
         symmetry labeled up or down.

      Possible values:
         [1, 2]

   "SystType%nspino"
      Type:
         int

      Description:
         Number of spin components for the basis set. 1) Scalar or non
         relativistic, 2) Spin orbit. With nspino=2 nspin=1, as
         eigenvectors do not have a up or down symmetry label. The
         density has max(nspin,nspin) components. In case of
         noncollinear magnetization it even is a 2x2 complex Hermitian
         matrix.

      Possible values:
         [1, 2]

   "SystType%nsymft"
      Type:
         int

      Description:
         Number of symmetric STO fit function combinations.

   "SystType%nvalx"
      Type:
         int

      Description:
         Maximum number of radial valence functions per type.

   "SystType%qelec"
      Type:
         float

      Description:
         The number of valence electrons (not including a nett charge
         of the system).

   "SystType%Serializer::type"
      Type:
         string_fixed_length

      Description:
         Information for the Serializer code.

   "SystType%vsplit"
      Type:
         float

      Description:
         Add vsplit to the spin up potential at the first SCF cycle to
         break the initial exact spin symmetry.

   "SystType%xcpar"
      Type:
         float

      Description:
         x-alpha parameter.

   "SystType%zora"
      Type:
         bool

      Description:
         Whether to use the relativistic ZORA approximation (zora=yes)
         or the nonrelativistic one (zora=no).


Thermodynamics
--------------

KF Section: Thermodynamics
   **Content:** Thermodynamic properties computed from normal modes.

   "Thermodynamics%Enthalpy"
      Type:
         float_array

      Description:
         Enthalpy.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Entropy rotational"
      Type:
         float_array

      Description:
         Rotational contribution to the entropy.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Entropy total"
      Type:
         float_array

      Description:
         Total entropy.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Entropy translational"
      Type:
         float_array

      Description:
         Translational contribution to the entropy.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Entropy vibrational"
      Type:
         float_array

      Description:
         Vibrational contribution to the entropy.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Gibbs free Energy"
      Type:
         float_array

      Description:
         Gibbs free energy.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Heat Capacity rotational"
      Type:
         float_array

      Description:
         Rotational contribution to the heat capacity.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Heat Capacity total"
      Type:
         float_array

      Description:
         Total heat capacity.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Heat Capacity translational"
      Type:
         float_array

      Description:
         Translational contribution to the heat capacity.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Heat Capacity vibrational"
      Type:
         float_array

      Description:
         Vibrational contribution to the heat capacity.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Inertia direction vectors"
      Type:
         float_array

      Description:
         Inertia direction vectors.

      Shape:
         [3, 3]

   "Thermodynamics%Internal Energy rotational"
      Type:
         float_array

      Description:
         Rotational contribution to the internal energy.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Internal Energy total"
      Type:
         float_array

      Description:
         Total internal energy.

      Unit:
         a.u.

   "Thermodynamics%Internal Energy translational"
      Type:
         float_array

      Description:
         Translational contribution to the internal energy.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Internal Energy vibrational"
      Type:
         float_array

      Description:
         Vibrational contribution to the internal energy.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%lowFreqEntropy"
      Type:
         float_array

      Description:
         Entropy contributions from low frequencies (see
         'lowFrequencies').

      Unit:
         a.u.

      Shape:
         [nLowFrequencies]

   "Thermodynamics%lowFreqHeatCapacity"
      Type:
         float_array

      Description:
         Heat capacity contributions from low frequencies (see
         'lowFrequencies').

      Unit:
         a.u.

      Shape:
         [nLowFrequencies]

   "Thermodynamics%lowFreqInternalEnergy"
      Type:
         float_array

      Description:
         Internal energy contributions from low frequencies (see
         'lowFrequencies').

      Unit:
         a.u.

      Shape:
         [nLowFrequencies]

   "Thermodynamics%lowFrequencies"
      Type:
         float_array

      Description:
         Frequencies below 20 cm^-1 (contributions from frequencies
         below 20 cm^-1 are not included in vibrational sums, and are
         saved separately to 'lowFreqEntropy', 'lowFreqInternalEnergy'
         and 'lowFreqInternalEnergy'). Note: this does not apply to
         RRHO-corrected quantities.

      Unit:
         cm^-1

      Shape:
         [nLowFrequencies]

   "Thermodynamics%Moments of inertia"
      Type:
         float_array

      Description:
         Moments of inertia.

      Unit:
         a.u.

      Shape:
         [3]

   "Thermodynamics%nLowFrequencies"
      Type:
         int

      Description:
         Number of elements in the array lowFrequencies.

   "Thermodynamics%nTemperatures"
      Type:
         int

      Description:
         Number of temperatures.

   "Thermodynamics%Pressure"
      Type:
         float

      Description:
         Pressure used.

      Unit:
         atm

   "Thermodynamics%RRHOCorrectedHeatCapacity"
      Type:
         float_array

      Description:
         Heat capacity T*S corrected using the 'low vibrational
         frequency free rotor interpolation corrections'.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%RRHOCorrectedInternalEnergy"
      Type:
         float_array

      Description:
         Internal energy T*S corrected using the 'low vibrational
         frequency free rotor interpolation corrections'.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%RRHOCorrectedTS"
      Type:
         float_array

      Description:
         T*S corrected using the 'low vibrational frequency free rotor
         interpolation corrections'.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Temperature"
      Type:
         float_array

      Description:
         List of temperatures at which properties are calculated.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%TS"
      Type:
         float_array

      Description:
         T*S, i.e. temperature times entropy.

      Unit:
         a.u.

      Shape:
         [nTemperatures]


TmpGrad
-------

KF Section: TmpGrad
   **Content:** Energy gradient information in the band internal
   logic: rotation and atom reordering.

   "TmpGrad%energy"
      Type:
         float

      Description:
         Energy.

   "TmpGrad%gradients"
      Type:
         float_array

      Description:
         Energy gradients according to the band internal logic:
         rotated to standard frame and atom reordering. If not
         calculated it has zero length.


UnitCell(real space)
--------------------

KF Section: UnitCell(real space)
   **Content:** Information on the Wigner-Seitz cell.

   "UnitCell(real space)%boundaries"
      Type:
         float_array

      Description:
         Normal vectors for the boundaries.

      Shape:
         [ndim, nboundaries]

   "UnitCell(real space)%distances"
      Type:
         float_array

      Description:
         Distance to the boundaries.

      Shape:
         [nboundaries]

   "UnitCell(real space)%idVerticesPerBound"
      Type:
         int_array

      Description:
         The indices of the vertices per bound.

      Shape:
         [nvertices, nboundaries]

   "UnitCell(real space)%latticeVectors"
      Type:
         float_array

      Description:
         The lattice vectors.

      Shape:
         [3, :]

   "UnitCell(real space)%nboundaries"
      Type:
         int

      Description:
         The nr. of boundaries for the cell.

   "UnitCell(real space)%ndim"
      Type:
         int

      Description:
         The nr. of lattice vectors spanning the Wigner-Seitz cell.

   "UnitCell(real space)%numVerticesPerBound"
      Type:
         int_array

      Description:
         The nr. of vertices per bound.

      Shape:
         [nboundaries]

   "UnitCell(real space)%nvertices"
      Type:
         int

      Description:
         The nr. of vertices of the cell.

   "UnitCell(real space)%vertices"
      Type:
         float_array

      Description:
         The vertices of the bounds.

      Unit:
         a.u.

      Shape:
         [ndim, nvertices]


Vibrations
----------

KF Section: Vibrations
   **Content:** Information related to molecular vibrations.

   "Vibrations%ExcitedStateLifetime"
      Type:
         float

      Description:
         Raman excited state lifetime.

      Unit:
         hartree

   "Vibrations%ForceConstants"
      Type:
         float_array

      Description:
         The force constants of the vibrations.

      Unit:
         hartree/bohr^2

      Shape:
         [nNormalModes]

   "Vibrations%Frequencies[cm-1]"
      Type:
         float_array

      Description:
         The vibrational frequencies of the normal modes.

      Unit:
         cm^-1

      Shape:
         [nNormalModes]

   "Vibrations%Intensities[km/mol]"
      Type:
         float_array

      Description:
         The intensity of the normal modes.

      Unit:
         km/mol

      Shape:
         [nNormalModes]

   "Vibrations%IrReps"
      Type:
         lchar_string_array

      Description:
         Symmetry symbol of the normal mode.

      Shape:
         [nNormalModes]

   "Vibrations%ModesNorm2"
      Type:
         float_array

      Description:
         Norms of the rigid motions.

      Shape:
         [nNormalModes+nRigidModes]

   "Vibrations%ModesNorm2*"
      Type:
         float_array

      Description:
         Norms of the rigid motions (for a given irrep...?).

      Shape:
         [nNormalModes+nRigidModes]

   "Vibrations%nNormalModes"
      Type:
         int

      Description:
         Number of normal modes.

   "Vibrations%NoWeightNormalMode(#)"
      Type:
         float_array

      Description:
         ?.

      Shape:
         [3, Molecule%nAtoms]

   "Vibrations%NoWeightRigidMode(#)"
      Type:
         float_array

      Description:
         ?

      Shape:
         [3, Molecule%nAtoms]

   "Vibrations%nRigidModes"
      Type:
         int

      Description:
         Number of rigid modes.

   "Vibrations%nSemiRigidModes"
      Type:
         int

      Description:
         Number of semi-rigid modes.

   "Vibrations%PVDOS"
      Type:
         float_array

      Description:
         Partial vibrational density of states.

      Values range:
         [0.0, 1.0]

      Shape:
         [nNormalModes, Molecule%nAtoms]

   "Vibrations%RamanDepolRatioLin"
      Type:
         float_array

      Description:
         Raman depol ratio (lin).

      Shape:
         [nNormalModes]

   "Vibrations%RamanDepolRatioNat"
      Type:
         float_array

      Description:
         Raman depol ratio (nat).

      Shape:
         [nNormalModes]

   "Vibrations%RamanIncidentFreq"
      Type:
         float

      Description:
         Raman incident light frequency.

      Unit:
         hartree

   "Vibrations%RamanIntens[A^4/amu]"
      Type:
         float_array

      Description:
         Raman intensities

      Unit:
         A^4/amu

      Shape:
         [nNormalModes]

   "Vibrations%ReducedMasses"
      Type:
         float_array

      Description:
         The reduced masses of the normal modes.

      Unit:
         a.u.

      Values range:
         [0, '\infinity']

      Shape:
         [nNormalModes]

   "Vibrations%RotationalStrength"
      Type:
         float_array

      Description:
         The rotational strength of the normal modes.

      Shape:
         [nNormalModes]

   "Vibrations%TransformationMatrix"
      Type:
         float_array

      Description:
         ?

      Shape:
         [3, Molecule%nAtoms, nNormalModes]

   "Vibrations%VROACIDBackward"
      Type:
         float_array

      Description:
         VROA Circular Intensity Differential: Backward scattering.

      Unit:
         10⁻3

      Shape:
         [nNormalModes]

   "Vibrations%VROACIDDePolarized"
      Type:
         float_array

      Description:
         VROA Circular Intensity Differential: Depolarized scattering.

      Unit:
         10⁻3

      Shape:
         [nNormalModes]

   "Vibrations%VROACIDForward"
      Type:
         float_array

      Description:
         VROA Circular Intensity Differential: Forward scattering.

      Unit:
         10⁻3

      Shape:
         [nNormalModes]

   "Vibrations%VROACIDPolarized"
      Type:
         float_array

      Description:
         VROA Circular Intensity Differential: Polarized scattering.

      Unit:
         10⁻3

      Shape:
         [nNormalModes]

   "Vibrations%VROADeltaBackward"
      Type:
         float_array

      Description:
         VROA Intensity: Backward scattering.

      Unit:
         10⁻3 A^4/amu

      Shape:
         [nNormalModes]

   "Vibrations%VROADeltaDePolarized"
      Type:
         float_array

      Description:
         VROA Intensity: Depolarized scattering.

      Unit:
         10⁻3 A^4/amu

      Shape:
         [nNormalModes]

   "Vibrations%VROADeltaForward"
      Type:
         float_array

      Description:
         VROA Intensity: Forward scattering.

      Unit:
         10⁻3 A^4/amu

      Shape:
         [nNormalModes]

   "Vibrations%VROADeltaPolarized"
      Type:
         float_array

      Description:
         VROA Intensity: Polarized scattering.

      Unit:
         10⁻3 A^4/amu

      Shape:
         [nNormalModes]

   "Vibrations%ZeroPointEnergy"
      Type:
         float

      Description:
         Vibrational zero-point energy.

      Unit:
         hartree


WScell(real_space)
------------------

KF Section: WScell(real_space)
   **Content:** The Wigner Seitz cell.

   "WScell(real_space)%boundaries"
      Type:
         float_array

      Description:
         Normal vectors for the boundaries.

      Shape:
         [ndim, nboundaries]

   "WScell(real_space)%distances"
      Type:
         float_array

      Description:
         Distance to the boundaries.

      Shape:
         [nboundaries]

   "WScell(real_space)%idVerticesPerBound"
      Type:
         int_array

      Description:
         The indices of the vertices per bound.

      Shape:
         [nvertices, nboundaries]

   "WScell(real_space)%latticeVectors"
      Type:
         float_array

      Description:
         The lattice vectors.

      Shape:
         [3, :]

   "WScell(real_space)%nboundaries"
      Type:
         int

      Description:
         The nr. of boundaries for the cell.

   "WScell(real_space)%ndim"
      Type:
         int

      Description:
         The nr. of lattice vectors spanning the Wigner-Seitz cell.

   "WScell(real_space)%numVerticesPerBound"
      Type:
         int_array

      Description:
         The nr. of vertices per bound.

      Shape:
         [nboundaries]

   "WScell(real_space)%nvertices"
      Type:
         int

      Description:
         The nr. of vertices of the cell.

   "WScell(real_space)%vertices"
      Type:
         float_array

      Description:
         The vertices of the bounds.

      Unit:
         a.u.

      Shape:
         [ndim, nvertices]


WScell(reciprocal_space)
------------------------

KF Section: WScell(reciprocal_space)
   **Content:** The Wigner Seitz cell of reciprocal space, i.e. the
   Brillouin zone.

   "WScell(reciprocal_space)%boundaries"
      Type:
         float_array

      Description:
         Normal vectors for the boundaries.

      Shape:
         [ndim, nboundaries]

   "WScell(reciprocal_space)%distances"
      Type:
         float_array

      Description:
         Distance to the boundaries.

      Shape:
         [nboundaries]

   "WScell(reciprocal_space)%idVerticesPerBound"
      Type:
         int_array

      Description:
         The indices of the vertices per bound.

      Shape:
         [nvertices, nboundaries]

   "WScell(reciprocal_space)%latticeVectors"
      Type:
         float_array

      Description:
         The lattice vectors.

      Shape:
         [3, :]

   "WScell(reciprocal_space)%nboundaries"
      Type:
         int

      Description:
         The nr. of boundaries for the cell.

   "WScell(reciprocal_space)%ndim"
      Type:
         int

      Description:
         The nr. of lattice vectors spanning the Wigner-Seitz cell.

   "WScell(reciprocal_space)%numVerticesPerBound"
      Type:
         int_array

      Description:
         The nr. of vertices per bound.

      Shape:
         [nboundaries]

   "WScell(reciprocal_space)%nvertices"
      Type:
         int

      Description:
         The nr. of vertices of the cell.

   "WScell(reciprocal_space)%vertices"
      Type:
         float_array

      Description:
         The vertices of the bounds.

      Unit:
         a.u.

      Shape:
         [ndim, nvertices]


ZlmFitConfig
------------

KF Section: ZlmFitConfig
   **Content:** Configuration options for the Zlm density fit.

   "ZlmFitConfig%densityThresh"
      Type:
         float_array

      Description:
         Threshold for the density.

      Shape:
         [nAtoms]

   "ZlmFitConfig%gridAngOrder"
      Type:
         int_array

      Description:
         Angular order (Lebedev grid) per atom.

      Shape:
         [nAtoms]

   "ZlmFitConfig%lMaxExpansion"
      Type:
         int_array

      Description:
         Maximum l-value for the fit functions per atom.

      Shape:
         [nAtoms]

   "ZlmFitConfig%nAtoms"
      Type:
         int

      Description:
         Number of atoms.

   "ZlmFitConfig%nRadialPoints"
      Type:
         int_array

      Description:
         Number of radial points per atom.

      Shape:
         [nAtoms]

   "ZlmFitConfig%partitionFunThresh"
      Type:
         float_array

      Description:
         Threshold for the partition function.

      Shape:
         [nAtoms]

   "ZlmFitConfig%partitionSizeAdjustment"
      Type:
         bool

      Description:
         Atom dependent partition size?

   "ZlmFitConfig%potentialThresh"
      Type:
         float_array

      Description:
         Threshold for the potential.

      Unit:
         a.u.

      Shape:
         [nAtoms]

   "ZlmFitConfig%pruning"
      Type:
         bool

      Description:
         Whether or not to prune.

   "ZlmFitConfig%pruningGridAngOrder"
      Type:
         int

      Description:
         ?.

   "ZlmFitConfig%pruningL"
      Type:
         int

      Description:
         ?.

   "ZlmFitConfig%pruningThreshDist"
      Type:
         float

      Description:
         Distance threshold for pruning.

      Unit:
         bohr
