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 ams.rkf
=================================

Note:

  The AMS driver creates an entire directory full of result files.
  Often there are multiple ".rkf" files in that directory. This page
  only documents the sections and variables in the "ams.rkf" file.


BindingSites
------------

KF Section: BindingSites
   **Content:** Information on binding sites for a adsorbate.

   "BindingSites%AdsorbateLabel"
      Type:
         string

      Description:
         Label for the adsorbate.

   "BindingSites%AverEnergy"
      Type:
         float_array

      Description:
         The average energy per site. The energy of all stationary
         states that at least has an atom attached to the given site
         contributes to this average.

      Unit:
         hartree

      Shape:
         [nSites]

   "BindingSites%Coords"
      Type:
         float_array

      Description:
         The coordinates of the sites.

      Unit:
         bohr

      Shape:
         [3, nSites]

   "BindingSites%CoordsFrac"
      Type:
         float_array

      Description:
         The fractional coordinates of the sites.

      Shape:
         [3, nSites]

   "BindingSites%FromSites"
      Type:
         int_array

      Description:
         Sites from where the connections start.

      Shape:
         [nConnections]

   "BindingSites%Labels"
      Type:
         lchar_string_array

      Description:
         Arbitrary labels for the binding sites. They are assigned
         according to the number of atom neighbors.

   "BindingSites%LatticeDisplacements"
      Type:
         int_array

      Description:
         Links between neighboring sites across the periodic boundary
         conditions.

      Shape:
         [:, nConnections]

   "BindingSites%nConnections"
      Type:
         int

      Description:
         The number of connections between sites.

   "BindingSites%nParentStates"
      Type:
         int_array

      Description:
         The number of stationary states contributing to the average
         and standard deviation of the energy. See AverEnergy and
         StdevEnergy.

      Shape:
         [nSites]

   "BindingSites%nSites"
      Type:
         int

      Description:
         The number of sites.

   "BindingSites%ParentAtoms"
      Type:
         int_array

      Description:
         Atom id that is attached to the site in the corresponding
         parent state. See ParentStates.

      Shape:
         [:]

   "BindingSites%ParentStates"
      Type:
         int_array

      Description:
         Stationary states ids contributing to the average and
         standard deviation of the energy. See AverEnergy and
         StdevEnergy.

      Shape:
         [:]

   "BindingSites%ReferenceRegionLabel"
      Type:
         string

      Description:
         Label for the reference region.

   "BindingSites%StdevEnergy"
      Type:
         float_array

      Description:
         Std. deviation for energy per site. The energy of all
         stationary states that at least has an atom attached to the
         given site contributes to this std. deviation.

      Unit:
         hartree

      Shape:
         [nSites]

   "BindingSites%ToSites"
      Type:
         int_array

      Description:
         Sites to where the connections end up.

      Shape:
         [nConnections]


BinLog
------

KF Section: BinLog
   **Content:**

   "BinLog%Area(#)"
      Type:
         float_array

      Description:
         The area of the cell (only for 2D PBC). This is a 'blocked'
         property. See the 'blockSize' and 'nBlocks' variables for
         more details.

      Unit:
         bohr^2

   "BinLog%BiasEnergy(#)"
      Type:
         float_array

      Description:
         ? This is a 'blocked' property. See the 'blockSize' and
         'nBlocks' variables for more details.

      Unit:
         hartree

   "BinLog%blockSize"
      Type:
         int

      Description:
         Explain the block-system... ?

   "BinLog%BoostFactor(#)"
      Type:
         float_array

      Description:
         The boost factor for hyper-dynamics. Expand? This is a
         'blocked' property. See the 'blockSize' and 'nBlocks'
         variables for more details.

   "BinLog%ConservedEnergy(#)"
      Type:
         float_array

      Description:
         The conserved energy...? Some MD person, please fix. This is
         a 'blocked' property. See the 'blockSize' and 'nBlocks'
         variables for more details.

      Unit:
         hartree

   "BinLog%currentEntryOpen"
      Type:
         bool

      Description:
         ?

   "BinLog%Density(#)"
      Type:
         float_array

      Description:
         The density of the system (mass/simulation_cell_volume). Only
         for 3D PBC. This is a 'blocked' property. See the 'blockSize'
         and 'nBlocks' variables for more details.

      Unit:
         dalton/bohr^3

   "BinLog%DipoleMoment_*(#)"
      Type:
         float_array

      Description:
         The dipolemoment of the full system. For periodic systems
         this value will often not make sense, because molecules are
         not mapped together

   "BinLog%Hypertime(#)"
      Type:
         float_array

      Description:
         Hyper time for hyper-dynamics. Expand? This is a 'blocked'
         property. See the 'blockSize' and 'nBlocks' variables for
         more details.

      Unit:
         femtosecond

   "BinLog%ItemName(#)"
      Type:
         string

      Description:
         ?

   "BinLog%KineticEnergy(#)"
      Type:
         float_array

      Description:
         The kinetic energy of the system. This is a 'blocked'
         property. See the 'blockSize' and 'nBlocks' variables for
         more details.

      Unit:
         hartree

   "BinLog%Length(#)"
      Type:
         float_array

      Description:
         The length of the cell (only for 1D PBC). This is a 'blocked'
         property. See the 'blockSize' and 'nBlocks' variables for
         more details.

      Unit:
         bohr

   "BinLog%MaxBiasEnergy(#)"
      Type:
         float_array

      Description:
         ? This is a 'blocked' property. See the 'blockSize' and
         'nBlocks' variables for more details.

      Unit:
         hartree

   "BinLog%MaxBoostFactor(#)"
      Type:
         float_array

      Description:
         The maximum boost factor for hyper-dynamics. Expand? This is
         a 'blocked' property. See the 'blockSize' and 'nBlocks'
         variables for more details.

   "BinLog%nBlocks"
      Type:
         int

      Description:
         Explain the block-system... ?

   "BinLog%nEntries"
      Type:
         int

      Description:
         Number of MD history entries.

   "BinLog%PotentialEnergy(#)"
      Type:
         float_array

      Description:
         The potential energy, i.e. the energy as computed by the
         engine. This is a 'blocked' property. See the 'blockSize' and
         'nBlocks' variables for more details.

      Unit:
         hartree

   "BinLog%Pressure(#)"
      Type:
         float_array

      Description:
         The pressure of the system (only for 3D PBC). This is a
         'blocked' property. See the 'blockSize' and 'nBlocks'
         variables for more details.

      Unit:
         hartree/bohr^3

   "BinLog%PressureTensor_*(#)"
      Type:
         float_array

      Description:
         ?

   "BinLog%Step(#)"
      Type:
         int_array

      Description:
         The step number of the MD calculation. This is a 'blocked'
         property. See the 'blockSize' and 'nBlocks' variables for
         more details.

   "BinLog%Temperature(#)"
      Type:
         float_array

      Description:
         The temperature of the system, computed from the kinetic
         energy?. This is a 'blocked' property. See the 'blockSize'
         and 'nBlocks' variables for more details.

      Unit:
         kelvin

   "BinLog%Time(#)"
      Type:
         float_array

      Description:
         The MD simulation time. This is a 'blocked' property. See the
         'blockSize' and 'nBlocks' variables for more details.

      Unit:
         femtosecond

   "BinLog%TotalEnergy(#)"
      Type:
         float_array

      Description:
         The total energy of the system: potential energy (as computed
         by the engine) + kinetic energy. This is a 'blocked'
         property. See the 'blockSize' and 'nBlocks' variables for
         more details.

      Unit:
         hartree

   "BinLog%Volume(#)"
      Type:
         float_array

      Description:
         The volume of the cell (only for 3D PBC). This is a 'blocked'
         property. See the 'blockSize' and 'nBlocks' variables for
         more details.

      Unit:
         bohr^3


ChemicalSystem(#)
-----------------

KF Section: ChemicalSystem(#)
   **Content:** Various 'versions' of the chemical system. See also
   the 'SystemVersionHistory' section.

   "ChemicalSystem(#)%AtomicNumbers"
      Type:
         int_array

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

      Shape:
         [nAtoms]

   "ChemicalSystem(#)%AtomMasses"
      Type:
         float_array

      Description:
         Masses of the atoms

      Unit:
         a.u.

      Values range:
         [0, '\infinity']

      Shape:
         [nAtoms]

   "ChemicalSystem(#)%AtomSymbols"
      Type:
         string

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

      Shape:
         [nAtoms]

   "ChemicalSystem(#)%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

   "ChemicalSystem(#)%Charge"
      Type:
         float

      Description:
         Net charge of the system

      Unit:
         e

   "ChemicalSystem(#)%Coords"
      Type:
         float_array

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

      Unit:
         bohr

      Shape:
         [3, nAtoms]

   "ChemicalSystem(#)%eeAttachTo"
      Type:
         int_array

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

   "ChemicalSystem(#)%eeChargeWidth"
      Type:
         float

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

   "ChemicalSystem(#)%eeEField"
      Type:
         float_array

      Description:
         The external homogeneous electric field.

      Unit:
         hartree/(e*bohr)

      Shape:
         [3]

   "ChemicalSystem(#)%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]

   "ChemicalSystem(#)%eeMulti"
      Type:
         float_array

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

      Unit:
         a.u.

      Shape:
         [eeNZlm, eeNMulti]

   "ChemicalSystem(#)%eeNLatticeVectors"
      Type:
         int

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

   "ChemicalSystem(#)%eeNMulti"
      Type:
         int

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

   "ChemicalSystem(#)%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).

   "ChemicalSystem(#)%eeUseChargeBroadening"
      Type:
         bool

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

   "ChemicalSystem(#)%eeXYZ"
      Type:
         float_array

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

      Unit:
         bohr

      Shape:
         [3, eeNMulti]

   "ChemicalSystem(#)%EngineAtomicInfo"
      Type:
         string_fixed_length

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

   "ChemicalSystem(#)%fromAtoms"
      Type:
         int_array

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

   "ChemicalSystem(#)%latticeDisplacements"
      Type:
         int_array

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

   "ChemicalSystem(#)%LatticeVectors"
      Type:
         float_array

      Description:
         Lattice vectors

      Unit:
         bohr

      Shape:
         [3, nLatticeVectors]

   "ChemicalSystem(#)%nAtoms"
      Type:
         int

      Description:
         The number of atoms in the system

   "ChemicalSystem(#)%nAtomsTypes"
      Type:
         int

      Description:
         The number different of atoms types

   "ChemicalSystem(#)%nLatticeVectors"
      Type:
         int

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

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

   "ChemicalSystem(#)%toAtoms"
      Type:
         int_array

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


CrestMTDHistory
---------------

KF Section: CrestMTDHistory
   **Content:** Data related to Crest MD.


CVHDBiasHistory
---------------

KF Section: CVHDBiasHistory
   **Content:** ?

   "CVHDBiasHistory%blockSize"
      Type:
         int

      Description:
         Explain the block-system... ?

   "CVHDBiasHistory%currentEntryOpen"
      Type:
         bool

      Description:
         ?

   "CVHDBiasHistory%CVValue(#)"
      Type:
         float_array

      Description:
         ?

   "CVHDBiasHistory%Height(#)"
      Type:
         float_array

      Description:
         ?

   "CVHDBiasHistory%ItemName(#)"
      Type:
         string

      Description:
         ?

   "CVHDBiasHistory%nBlocks"
      Type:
         int

      Description:
         Explain the block-system... ?

   "CVHDBiasHistory%nEntries"
      Type:
         int

      Description:
         Number of MD history entries.

   "CVHDBiasHistory%Step(#)"
      Type:
         int_array

      Description:
         The step number of the MD calculation. This is a 'blocked'
         property. See the 'blockSize' and 'nBlocks' variables for
         more details.


EnergyLandscape
---------------

KF Section: EnergyLandscape
   **Content:** Information on PES exploration.

   "EnergyLandscape%counts"
      Type:
         int_array

      Description:
         Number of times that the exploration job found each state.

      Shape:
         [nStates]

   "EnergyLandscape%Edge(#)"
      Type:
         subsection

      Description:
         From acerxn ?

   "EnergyLandscape%Edge(#).brokenAtomsFrom"
      Type:
         int_array

      Description:
         From acerxn ?

   "EnergyLandscape%Edge(#).brokenAtomsTo"
      Type:
         int_array

      Description:
         From acerxn ?

   "EnergyLandscape%Edge(#).formedAtomsFrom"
      Type:
         int_array

      Description:
         From acerxn ?

   "EnergyLandscape%Edge(#).formedAtomsTo"
      Type:
         int_array

      Description:
         From acerxn ?

   "EnergyLandscape%edgesBegin"
      Type:
         int_array

      Description:
         From acerxn ?

   "EnergyLandscape%edgesEnd"
      Type:
         int_array

      Description:
         From acerxn ?

   "EnergyLandscape%energies"
      Type:
         float_array

      Description:
         Energies of the stationary states.

      Unit:
         hartree

      Shape:
         [nStates]

   "EnergyLandscape%energyReferenceLabels"
      Type:
         string

      Description:
         ?

   "EnergyLandscape%energyReferenceValues"
      Type:
         float_array

      Description:
         ?

   "EnergyLandscape%fileNames"
      Type:
         ftl_string_array

      Description:
         Filenames for the stationary state calculations.

      Shape:
         [nStates]

   "EnergyLandscape%fragmentsEnergies"
      Type:
         float_array

      Description:
         ?

   "EnergyLandscape%fragmentsFileNames"
      Type:
         string

      Description:
         ?

   "EnergyLandscape%fragmentsRegions"
      Type:
         string

      Description:
         ?

   "EnergyLandscape%fStatesAdsorptionPrefactors(#)"
      Type:
         float_array

      Description:
         ?

   "EnergyLandscape%fStatesComposition(#)"
      Type:
         int_array

      Description:
         ?

   "EnergyLandscape%fStatesConnections(#)"
      Type:
         int_array

      Description:
         ?

   "EnergyLandscape%fStatesDesorptionPrefactors(#)"
      Type:
         float_array

      Description:
         ?

   "EnergyLandscape%fStatesEnergy(#)"
      Type:
         float

      Description:
         ?

   "EnergyLandscape%fStatesNConnections(#)"
      Type:
         int

      Description:
         ?

   "EnergyLandscape%fStatesNFragments(#)"
      Type:
         int

      Description:
         ?

   "EnergyLandscape%historyIndices"
      Type:
         int_array

      Description:
         Indices of the corresponding entries in the History section.

      Shape:
         [nStates]

   "EnergyLandscape%isTS"
      Type:
         bool_array

      Description:
         Whether a state is a transition state or a minimum.

      Shape:
         [nStates]

   "EnergyLandscape%names"
      Type:
         string

      Description:
         From acerxn ?

   "EnergyLandscape%nEdges"
      Type:
         int

      Description:
         From acerxn ?

   "EnergyLandscape%nFragments"
      Type:
         int

      Description:
         ?

   "EnergyLandscape%nFStates"
      Type:
         int

      Description:
         ?

   "EnergyLandscape%nStates"
      Type:
         int

      Description:
         The number of stationary states (points with vanishing
         gradient).

   "EnergyLandscape%prefactorsFromProduct"
      Type:
         float_array

      Description:
         ?

   "EnergyLandscape%prefactorsFromReactant"
      Type:
         float_array

      Description:
         ?

   "EnergyLandscape%prefactorsTemperature"
      Type:
         float

      Description:
         ?

   "EnergyLandscape%products"
      Type:
         int_array

      Description:
         For stationary states that are a TS state this is the
         connected product.

      Shape:
         [nStates]

   "EnergyLandscape%reactants"
      Type:
         int_array

      Description:
         For stationary states that are a TS state this is the
         connected reactant.

      Shape:
         [nStates]

   "EnergyLandscape%referenceRegionLabel"
      Type:
         string

      Description:
         ?


EngineResults
-------------

KF Section: EngineResults
   **Content:** Description and names of engine result files.

   "EngineResults%Description(#)"
      Type:
         string

      Description:
         Description of the results.

   "EngineResults%Files(#)"
      Type:
         string

      Description:
         Filenames of the result files from the engine

   "EngineResults%nEntries"
      Type:
         int

      Description:
         Number of engine results files.

   "EngineResults%Title(#)"
      Type:
         string

      Description:
         Title of engine calculations.


GCMC
----

KF Section: GCMC
   **Content:** Data related to the Gran Canonical Monte Carlo
   procedure

   "GCMC%AccessibleVolume"
      Type:
         float

      Description:
         input accessible volume

   "GCMC%AtomicNumbers"
      Type:
         int_array

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

      Shape:
         [nAtoms]

   "GCMC%AtomMasses"
      Type:
         float_array

      Description:
         Masses of the atoms

      Unit:
         a.u.

      Values range:
         [0, '\infinity']

      Shape:
         [nAtoms]

   "GCMC%AtomSymbols"
      Type:
         string

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

      Shape:
         [nAtoms]

   "GCMC%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

   "GCMC%Box"
      Type:
         float_array

      Description:
         Range of cell coordinates where atoms are allowed to be added
         (x,y,z min,max?)

      Unit:
         bohr

      Shape:
         [3, 2]

   "GCMC%ChangeVolume"
      Type:
         bool

      Description:
         Allow volume changes

   "GCMC%Charge"
      Type:
         float

      Description:
         Net charge of the system

      Unit:
         e

   "GCMC%Coords"
      Type:
         float_array

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

      Unit:
         bohr

      Shape:
         [3, nAtoms]

   "GCMC%eeAttachTo"
      Type:
         int_array

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

   "GCMC%eeChargeWidth"
      Type:
         float

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

   "GCMC%eeEField"
      Type:
         float_array

      Description:
         The external homogeneous electric field.

      Unit:
         hartree/(e*bohr)

      Shape:
         [3]

   "GCMC%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]

   "GCMC%eeMulti"
      Type:
         float_array

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

      Unit:
         a.u.

      Shape:
         [eeNZlm, eeNMulti]

   "GCMC%eeNLatticeVectors"
      Type:
         int

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

   "GCMC%eeNMulti"
      Type:
         int

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

   "GCMC%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).

   "GCMC%eeUseChargeBroadening"
      Type:
         bool

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

   "GCMC%eeXYZ"
      Type:
         float_array

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

      Unit:
         bohr

      Shape:
         [3, eeNMulti]

   "GCMC%EngineAtomicInfo"
      Type:
         string_fixed_length

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

   "GCMC%fromAtoms"
      Type:
         int_array

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

   "GCMC%HistoryAccepted"
      Type:
         int_array

      Description:
         result (1-accepted, 0-rejected)

      Shape:
         [NIterMCtried]

   "GCMC%HistoryAMSEnergy"
      Type:
         float_array

      Description:
         energy (AMSEnergy)

      Shape:
         [NIterMCtried]

   "GCMC%HistoryMCEnergy"
      Type:
         float_array

      Description:
         corrected MC energy (AMSEnergy - sum(ChemicalPotential))

      Shape:
         [NIterMCtried]

   "GCMC%HistoryMoleculeIndex"
      Type:
         int_array

      Description:
         molecule index of the type

      Shape:
         [NIterMCtried]

   "GCMC%HistoryMoleculeType"
      Type:
         int_array

      Description:
         molecule type

      Shape:
         [NIterMCtried]

   "GCMC%HistoryMoveType"
      Type:
         int_array

      Description:
         action type

      Shape:
         [NIterMCtried]

   "GCMC%HistoryVolume"
      Type:
         float_array

      Description:
         ?

      Shape:
         [NIterMCtried]

   "GCMC%InitialEnergy"
      Type:
         float

      Description:
         ?

      Unit:
         hartree

   "GCMC%Iterations"
      Type:
         int

      Description:
         Number of MC iterations before stopping

   "GCMC%latticeDisplacements"
      Type:
         int_array

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

   "GCMC%LatticeVectors"
      Type:
         float_array

      Description:
         Lattice vectors

      Unit:
         bohr

      Shape:
         [3, nLatticeVectors]

   "GCMC%MapToOriginalCell"
      Type:
         bool

      Description:
         map atoms back to the original cell?

   "GCMC%MaxDistance"
      Type:
         float

      Description:
         Max radius for atom placement

      Unit:
         bohr

   "GCMC%MinDistance"
      Type:
         float

      Description:
         Min radius for atom placement

      Unit:
         bohr

   "GCMC%Mol#"
      Type:
         subsection

      Description:
         ?

   "GCMC%Mol#.atomicInfo"
      Type:
         archived_string_array

      Description:
         The atomic info as an array of strings. These are the end-of-
         line strings in the System%Atoms block.

   "GCMC%Mol#.atomicNumbers"
      Type:
         archived_int_array

      Description:
         The atomic numbers of all atoms in the sytem.

   "GCMC%Mol#.bndNAtoms"
      Type:
         int

      Description:
         The total number of atoms in the system. This determines the
         size of the (sparse) bond matrix.

   "GCMC%Mol#.bndNLatticeVectors"
      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.

   "GCMC%Mol#.BondOrders"
      Type:
         archived_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.

   "GCMC%Mol#.charge"
      Type:
         float

      Description:
         Total net charge of the system.

      Unit:
         e

   "GCMC%Mol#.chargeWidth"
      Type:
         float

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

   "GCMC%Mol#.chemPot"
      Type:
         float

      Description:
         ?

   "GCMC%Mol#.coords"
      Type:
         archived_float_array

      Description:
         Cartesian coordinates of the nuclei (x,y,z).

      Unit:
         bohr

   "GCMC%Mol#.eField"
      Type:
         float_array

      Description:
         The external homogeneous electric field.

      Unit:
         hartree/(e*bohr)

      Shape:
         [3]

   "GCMC%Mol#.enabledProps"
      Type:
         archived_bool_array

      Description:
         Which of the atomic properties groups have been enabled on
         the system.

   "GCMC%Mol#.FromAtoms"
      Type:
         archived_int_array

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

   "GCMC%Mol#.inserted"
      Type:
         int_array

      Description:
         ?

   "GCMC%Mol#.isGhost"
      Type:
         archived_bool_array

      Description:
         A logical array containing the information which atoms are
         ghost atoms.

   "GCMC%Mol#.LatticeDisplacements"
      Type:
         archived_int_array

      Description:
         Three integers in range [-1:1] per bond, determining the
         displacement of the ToAtom in units of the lattice vectors.

   "GCMC%Mol#.latticeVectors"
      Type:
         archived_float_array

      Description:
         Real space lattice vectors.

      Unit:
         bohr

   "GCMC%Mol#.multipoles"
      Type:
         archived_float_array

      Description:
         The multipole charges. The size of this array is nZlm x
         numMultipoles.

   "GCMC%Mol#.name"
      Type:
         string

      Description:
         ?

   "GCMC%Mol#.nAtoms"
      Type:
         int

      Description:
         The total number of atoms in the system.

   "GCMC%Mol#.nInsert"
      Type:
         int

      Description:
         ?

   "GCMC%Mol#.nLatticeVectors"
      Type:
         int

      Description:
         Number of lattice vectors (0:molecule, 1:chain, 2:slab,
         3:bulk).

   "GCMC%Mol#.noAR"
      Type:
         bool

      Description:
         ?

   "GCMC%Mol#.numMultipoles"
      Type:
         int

      Description:
         The number of external multipoles, e.g. point charges.

   "GCMC%Mol#.nZlm"
      Type:
         int

      Description:
         The maximum l-value used by any of the multipole charges,
         e.g. 1 for point charges, 4 for point dipoles.

   "GCMC%Mol#.selection"
      Type:
         archived_int_array

      Description:
         The indices of all the currently selected atoms.

   "GCMC%Mol#.ToAtoms"
      Type:
         archived_int_array

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

   "GCMC%Mol#.useChargeBroadening"
      Type:
         bool

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

   "GCMC%Mol#.xyzMultipoles"
      Type:
         archived_float_array

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

      Unit:
         bohr

   "GCMC%MoleculeName(#)"
      Type:
         string

      Description:
         ?

   "GCMC%MoveType(#)"
      Type:
         string

      Description:
         ?

   "GCMC%nAtoms"
      Type:
         int

      Description:
         The number of atoms in the system

   "GCMC%nAtomsTypes"
      Type:
         int

      Description:
         The number different of atoms types

   "GCMC%NIterMCaccept"
      Type:
         int

      Description:
         Number of moves accepted

   "GCMC%NIterMCreject"
      Type:
         int

      Description:
         Number of moves rejected

   "GCMC%NIterMCtried"
      Type:
         int

      Description:
         Number of moves tried, aka iteration number

   "GCMC%nLatticeVectors"
      Type:
         int

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

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

   "GCMC%NMCacceptAdd"
      Type:
         int

      Description:
         statistics about success rates of MC

   "GCMC%NMCacceptMove"
      Type:
         int

      Description:
         ?

   "GCMC%NMCacceptRemove"
      Type:
         int

      Description:
         ?

   "GCMC%NMCacceptVolume"
      Type:
         int

      Description:
         ?

   "GCMC%NMCrejectAdd"
      Type:
         int

      Description:
         ?

   "GCMC%NMCrejectMove"
      Type:
         int

      Description:
         ?

   "GCMC%NMCrejectRemove"
      Type:
         int

      Description:
         ?

   "GCMC%NMCrejectVolume"
      Type:
         int

      Description:
         ?

   "GCMC%NMols"
      Type:
         int

      Description:
         ?

   "GCMC%NonAccessibleVolume"
      Type:
         float

      Description:
         input non-accessible (vacuum) volume

   "GCMC%NumAttempts"
      Type:
         int

      Description:
         Maximum number of trial steps when inserting/moving a
         molecule

   "GCMC%Pressure"
      Type:
         float

      Description:
         NPT pressure

      Unit:
         a.u.

   "GCMC%Temperature"
      Type:
         float

      Description:
         system temperature

      Unit:
         kelvin

   "GCMC%toAtoms"
      Type:
         int_array

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

   "GCMC%UseGCPreFactor"
      Type:
         bool

      Description:
         include GCE factors in probability?

   "GCMC%VolumeChangeMax"
      Type:
         float

      Description:
         input max volume change factor for NPT MC

   "GCMC%VolumeOption"
      Type:
         int

      Description:
         input accessible volume? 0=no (use total cell volume) 1=yes
         2=bulk


General
-------

KF Section: General
   **Content:** General information about the AMS driver calculation.

   "General%account"
      Type:
         string

      Description:
         Name of the account from the license

   "General%CPUTime"
      Type:
         float

      Description:
         CPU time of the AMS calculation.

      Unit:
         second

   "General%ElapsedTime"
      Type:
         float

      Description:
         Elapsed time of the AMS calculation.

      Unit:
         second

   "General%engine"
      Type:
         string

      Description:
         The main engine of the calculation.

   "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%SysTime"
      Type:
         float

      Description:
         System time of the AMS calculation.

      Unit:
         second

   "General%task"
      Type:
         string

      Description:
         The Task of the AMS driver (e.g. singlepoint,
         geometryoptimization, moleculardynamics...).

   "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%user input"
      Type:
         string

      Description:
         The text input of the AMS calculation.

   "General%version"
      Type:
         int

      Description:
         Version number?


History
-------

KF Section: History
   **Content:** History of the system during the AMS calculation. What
   is stored here depends on the task of the AMS calculation. For
   example, for a GeometryOptimization this will contain the
   intermediate steps of the GO, while for a MoleculeDynamics
   calculation it will contain the MD frames.

   "History%Angle(#)"
      Type:
         float

      Description:
         IRC (Intrinsic Reaction Coordinate)
         angle((pivot->start),(pivot->coords)), indication of the path
         curvature.

      Unit:
         degrees

   "History%ArcLength(#)"
      Type:
         float

      Description:
         IRC (Intrinsic Reaction Coordinate): length of
         arc(start->pivot->coords).

      Unit:
         angstrom

   "History%Bonds"
      Type:
         subsection

      Description:
         ?

   "History%Bonds.Atoms(#)"
      Type:
         int_array

      Description:
         ?

   "History%Bonds.CellShifts(#)"
      Type:
         int_array

      Description:
         ?

   "History%Bonds.Index(#)"
      Type:
         int_array

      Description:
         ?

   "History%Bonds.Orders(#)"
      Type:
         float_array

      Description:
         ?

   "History%Converged(#)"
      Type:
         bool

      Description:
         Whether the entry corresponds to a converged structure. The
         meaning of 'converged' depends on the Task.

   "History%Coords(#)"
      Type:
         float_array

      Description:
         Coordinates of the systems of a given entry.

      Shape:
         [3, :]

   "History%currentEntryOpen"
      Type:
         bool

      Description:
         Currently open entry?

   "History%Energy(#)"
      Type:
         float

      Description:
         Energy of the system of a given entry.

      Unit:
         hartree

   "History%EnergySubtype"
      Type:
         string

      Description:
         ?

   "History%EngineEnergy(#)"
      Type:
         float

      Description:
         The energy as computed by the engine of a given entry.

      Unit:
         hartree

   "History%EngineEnergyU(#)"
      Type:
         float

      Description:
         The uncertainty of the energy as computed by the engine of a
         given entry.

      Unit:
         hartree

   "History%EngineGradients(#)"
      Type:
         float_array

      Description:
         The gradients as computed by the engine of a given entry.

      Unit:
         hartree/bohr

      Shape:
         [3, :]

   "History%EngineGradientsNormU(#)"
      Type:
         float_array

      Description:
         The uncertainty of the norm of the gradients (using the
         variance formula) as computed by the engine of a given entry.

      Unit:
         hartree/bohr

      Shape:
         [3, :]

   "History%EngineGradientsU(#)"
      Type:
         float_array

      Description:
         The uncertainty of the gradients as computed by the engine of
         a given entry.

      Unit:
         hartree/bohr

      Shape:
         [3, :]

   "History%ExitConditionMsg"
      Type:
         string

      Description:
         Message from the exit condition on what condition was met.

   "History%Gradients(#)"
      Type:
         float_array

      Description:
         Nuclear gradients of a given entry

      Unit:
         hartree/bohr

      Shape:
         [3, :]

   "History%IRCDirection(#)"
      Type:
         int

      Description:
         IRC (Intrinsic Reaction Coordinate) direction of a given
         entry (1=forward, 2=backwards).

   "History%IRCGradMax(#)"
      Type:
         float

      Description:
         IRC (Intrinsic Reaction Coordinate) Max of the gradient
         determining the step in the inner loop.

      Unit:
         hartree/bohr

   "History%IRCGradRms(#)"
      Type:
         float

      Description:
         IRC (Intrinsic Reaction Coordinate) Root mean square of the
         gradient determining the step in the inner loop.

      Unit:
         hartree/bohr

   "History%IRCIteration(#)"
      Type:
         int

      Description:
         IRC (Intrinsic Reaction Coordinate) outer loop iteration
         number.

   "History%ItemName(#)"
      Type:
         string

      Description:
         Name of generic item on this section?

   "History%LatticeVectors(#)"
      Type:
         float_array

      Description:
         The lattice vectors of a given entry.

      Unit:
         bohr

      Shape:
         [3, :]

   "History%maxGrad(#)"
      Type:
         float

      Description:
         Maximum Cartesian component of the nuclear gradients of a
         given entry. This is generally used as a convergence
         criterion in geometry optimizations and similar tasks.

      Unit:
         hartree/bohr

   "History%maxStep(#)"
      Type:
         float

      Description:
         Maximum difference in the Cartesian nuclear coordinates from
         the previous step. This is generally used as a convergence
         criterion in geometry optimizations and similar tasks.

      Unit:
         bohr

   "History%MaxStressEnergyPerAtom(#)"
      Type:
         float

      Description:
         Maximum value of stress_tensor * cell_volume /
         number_of_atoms (for 2D and 1D systems, the cell_volume is
         replaced by the cell_area and cell_length respectively). This
         is the quantity used for determining whether a lattice
         optimization has converged.

   "History%MCMolecule(#)"
      Type:
         int

      Description:
         Index of the randomly selected molecule/atom type to MCMove?

   "History%MCMove(#)"
      Type:
         int

      Description:
         Index of monte carlo move of a given entry.

   "History%MCMoveType(#)"
      Type:
         string

      Description:
         The type of monte carlo move. Can be one of the following:
         'Insert', 'Delete', 'Displace', 'ChangeVolume'

   "History%Mols"
      Type:
         subsection

      Description:
         Molecule detection info at various steps.

   "History%Mols.Atoms(#)"
      Type:
         int_array

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

   "History%Mols.Index(#)"
      Type:
         int_array

      Description:
         Size: Molecules%Num molecules. index(i) = index of the first
         atom of molecule i in array atoms(:)

   "History%Mols.Type(#)"
      Type:
         int_array

      Description:
         Index indicating the type of the molecule
         ('Molecules%Molecule name #'')

   "History%nEntries"
      Type:
         int

      Description:
         Number of history entries.

   "History%nLatticeVectors(#)"
      Type:
         int

      Description:
         The number of lattice vectors (i.e. the number of periodic
         boundary conditions) of a given entry.

   "History%OptIteration(#)"
      Type:
         int

      Description:
         IRC (Intrinsic Reaction Coordinate) inner loop iteration
         number.

   "History%OrigStep(#)"
      Type:
         int

      Description:
         Index of the original step for the Replay task.

   "History%PathLength(#)"
      Type:
         float

      Description:
         IRC (Intrinsic Reaction Coordinate): sum of the arc lengths
         up to the latest point.

      Unit:
         angstrom

   "History%rmsGrad(#)"
      Type:
         float

      Description:
         Root mean square of the nuclear gradients of a given entry.
         This is generally used as a convergence criterion in geometry
         optimizations and similar tasks.

      Unit:
         hartree/bohr

   "History%rmsStep(#)"
      Type:
         float

      Description:
         Root mean square of the difference between the nuclear
         coordinates at this step and at the previous step. This is
         generally used as a convergence criterion in geometry
         optimizations and similar tasks.

   "History%Step(#)"
      Type:
         int

      Description:
         The step number in a Molecular Dynamics calculation.

   "History%StressTensor(#)"
      Type:
         float_array

      Description:
         The stress tensor of a given entry.

      Unit:
         hartree/bohr^nLatticeVectors

      Shape:
         [:, :]

   "History%SystemVersion(#)"
      Type:
         int

      Description:
         Index of the versioned-chemical system of a given frame.


IMDHORaman
----------

KF Section: IMDHORaman
   **Content:** Resonance raman spectra using IMDHO

   "IMDHORaman%nspectrum"
      Type:
         int

      Description:
         ?

   "IMDHORaman%overtones"
      Type:
         int_array

      Description:
         ?

   "IMDHORaman%ramanorder"
      Type:
         int

      Description:
         Maximum order of raman final state

   "IMDHORaman%spectrum"
      Type:
         float_array

      Description:
         ?


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

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

   "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


InputMolecule(#)
----------------

KF Section: InputMolecule(#)
   **Content:** Any auxiliary, named input molecules of the
   calculation.

   "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


InputMolecules
--------------

KF Section: InputMolecules
   **Content:** Section to store additional information about the
   auxiliary, named input molecules.

   "InputMolecules%Name(#)"
      Type:
         string

      Description:
         The name that was given to the molecule stored in the
         corresponding InputMolecule(*) section. The name comes from
         the System block header in the AMS input file.

   "InputMolecules%numNamedMolecules"
      Type:
         int

      Description:
         The number of auxiliary, named input molecules.


IRC
---

KF Section: IRC
   **Content:** Data regarding the IRC calculation.

   "IRC%AtomicNumbers"
      Type:
         int_array

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

      Shape:
         [nAtoms]

   "IRC%AtomMasses"
      Type:
         float_array

      Description:
         Masses of the atoms

      Unit:
         a.u.

      Values range:
         [0, '\infinity']

      Shape:
         [nAtoms]

   "IRC%AtomSymbols"
      Type:
         string

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

      Shape:
         [nAtoms]

   "IRC%barriers"
      Type:
         float_array

      Description:
         TS barrier energies (forward and backward?)

      Unit:
         hartree

      Shape:
         [2]

   "IRC%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

   "IRC%cen"
      Type:
         subsection

      Description:
         ?

   "IRC%cen.atomicInfo"
      Type:
         archived_string_array

      Description:
         The atomic info as an array of strings. These are the end-of-
         line strings in the System%Atoms block.

   "IRC%cen.atomicNumbers"
      Type:
         archived_int_array

      Description:
         The atomic numbers of all atoms in the sytem.

   "IRC%cen.bndNAtoms"
      Type:
         int

      Description:
         The total number of atoms in the system. This determines the
         size of the (sparse) bond matrix.

   "IRC%cen.bndNLatticeVectors"
      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.

   "IRC%cen.BondOrders"
      Type:
         archived_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.

   "IRC%cen.charge"
      Type:
         float

      Description:
         Total net charge of the system.

      Unit:
         e

   "IRC%cen.chargeWidth"
      Type:
         float

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

   "IRC%cen.coords"
      Type:
         archived_float_array

      Description:
         Cartesian coordinates of the nuclei (x,y,z).

      Unit:
         bohr

   "IRC%cen.eField"
      Type:
         float_array

      Description:
         The external homogeneous electric field.

      Unit:
         hartree/(e*bohr)

      Shape:
         [3]

   "IRC%cen.enabledProps"
      Type:
         archived_bool_array

      Description:
         Which of the atomic properties groups have been enabled on
         the system.

   "IRC%cen.FromAtoms"
      Type:
         archived_int_array

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

   "IRC%cen.isGhost"
      Type:
         archived_bool_array

      Description:
         A logical array containing the information which atoms are
         ghost atoms.

   "IRC%cen.LatticeDisplacements"
      Type:
         archived_int_array

      Description:
         Three integers in range [-1:1] per bond, determining the
         displacement of the ToAtom in units of the lattice vectors.

   "IRC%cen.latticeVectors"
      Type:
         archived_float_array

      Description:
         Real space lattice vectors.

      Unit:
         bohr

   "IRC%cen.multipoles"
      Type:
         archived_float_array

      Description:
         The multipole charges. The size of this array is nZlm x
         numMultipoles.

   "IRC%cen.nAtoms"
      Type:
         int

      Description:
         The total number of atoms in the system.

   "IRC%cen.nLatticeVectors"
      Type:
         int

      Description:
         Number of lattice vectors (0:molecule, 1:chain, 2:slab,
         3:bulk).

   "IRC%cen.numMultipoles"
      Type:
         int

      Description:
         The number of external multipoles, e.g. point charges.

   "IRC%cen.nZlm"
      Type:
         int

      Description:
         The maximum l-value used by any of the multipole charges,
         e.g. 1 for point charges, 4 for point dipoles.

   "IRC%cen.selection"
      Type:
         archived_int_array

      Description:
         The indices of all the currently selected atoms.

   "IRC%cen.ToAtoms"
      Type:
         archived_int_array

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

   "IRC%cen.useChargeBroadening"
      Type:
         bool

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

   "IRC%cen.xyzMultipoles"
      Type:
         archived_float_array

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

      Unit:
         bohr

   "IRC%Charge"
      Type:
         float

      Description:
         Net charge of the system

      Unit:
         e

   "IRC%conf"
      Type:
         subsection

      Description:
         Configuration data for the IRC procedure.

   "IRC%conf.ConvGrad"
      Type:
         float

      Description:
         Convergence criterion for gradient

      Unit:
         hartree/bohr

   "IRC%conf.ConvStep"
      Type:
         float

      Description:
         Convergence criterion for step in optim coords

      Unit:
         bohr

   "IRC%conf.CoordType"
      Type:
         int

      Description:
         0, 1 or 2, see IRC_OPTIM_COORDS

   "IRC%conf.Directions"
      Type:
         int

      Description:
         one of IRC_DIRECTION_* constants

   "IRC%conf.HessFile"
      Type:
         string

      Description:
         File to get the Hessian from if hessianType=='fromfile'

   "IRC%conf.HessType"
      Type:
         string

      Description:
         The hessian type used in the IRC calculation: 'calculate',
         'fromfile' or 'restart'

   "IRC%conf.IrcStep"
      Type:
         float

      Description:
         Step size

      Unit:
         bohr

   "IRC%conf.keepResult"
      Type:
         bool

      Description:
         Keep rkf files from single point calculations for each
         converged path point

   "IRC%conf.MaxIRCStps"
      Type:
         int

      Description:
         Max number of IRC points before switching to energy
         minimization

   "IRC%conf.MaxIter"
      Type:
         int

      Description:
         Max num steps in each geometry optimization (inner IRC loop)

   "IRC%conf.MaxPoints"
      Type:
         int

      Description:
         Max number of IRC points before switching to the next
         direction

   "IRC%conf.MinEnProf"
      Type:
         bool

      Description:
         ! Minimum energy profile (i.e. no mass-weighting) instead of
         IRC?

   "IRC%conf.MinPathLen"
      Type:
         float

      Description:
         Minimum path length

      Unit:
         bohr

   "IRC%Coords"
      Type:
         float_array

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

      Unit:
         bohr

      Shape:
         [3, nAtoms]

   "IRC%curIRCStep"
      Type:
         float

      Description:
         ircConfig%ircStep, possibly reduced for a curved path

   "IRC%direction"
      Type:
         int

      Description:
         Current direction: 1 - forward, 2 - backward

   "IRC%directionDone"
      Type:
         bool_array

      Description:
         Flag to see which direction has been already done (for
         restart)

      Shape:
         [2]

   "IRC%eeAttachTo"
      Type:
         int_array

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

   "IRC%eeChargeWidth"
      Type:
         float

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

   "IRC%eeEField"
      Type:
         float_array

      Description:
         The external homogeneous electric field.

      Unit:
         hartree/(e*bohr)

      Shape:
         [3]

   "IRC%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]

   "IRC%eeMulti"
      Type:
         float_array

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

      Unit:
         a.u.

      Shape:
         [eeNZlm, eeNMulti]

   "IRC%eeNLatticeVectors"
      Type:
         int

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

   "IRC%eeNMulti"
      Type:
         int

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

   "IRC%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).

   "IRC%eeUseChargeBroadening"
      Type:
         bool

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

   "IRC%eeXYZ"
      Type:
         float_array

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

      Unit:
         bohr

      Shape:
         [3, eeNMulti]

   "IRC%EngineAtomicInfo"
      Type:
         string_fixed_length

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

   "IRC%fromAtoms"
      Type:
         int_array

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

   "IRC%gradCart"
      Type:
         archived_float_array

      Description:
         Cartesian gradients

      Unit:
         hartree/bohr

   "IRC%hessCart"
      Type:
         archived_float_array

      Description:
         Current Hessian in Cartesian coords

      Unit:
         hartree/bohr^2

   "IRC%hessInit"
      Type:
         archived_float_array

      Description:
         Initial Hessian in Cartesian coords

      Unit:
         hartree/bohr^2

   "IRC%histEnergy"
      Type:
         archived_float_array

      Description:
         Energy history

      Unit:
         hartree

   "IRC%histGradRms"
      Type:
         archived_float_array

      Description:
         Gradients RMS history

      Unit:
         hartree/bohr

   "IRC%histPathLength"
      Type:
         archived_float_array

      Description:
         Path length history

   "IRC%histStatus"
      Type:
         archived_int_array

      Description:
         Status history

   "IRC%histXYZ"
      Type:
         archived_float_array

      Description:
         XYZ history

   "IRC%initialEnergy"
      Type:
         float

      Description:
         TS energy

      Unit:
         hartree

   "IRC%initialGradRms"
      Type:
         float

      Description:
         TS RMS gradient

      Unit:
         hartree/bohr

   "IRC%ircIteration"
      Type:
         int

      Description:
         outer loop iteration number

   "IRC%latticeDisplacements"
      Type:
         int_array

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

   "IRC%LatticeVectors"
      Type:
         float_array

      Description:
         Lattice vectors

      Unit:
         bohr

      Shape:
         [3, nLatticeVectors]

   "IRC%nAtoms"
      Type:
         int

      Description:
         The number of atoms in the system

   "IRC%nAtomsTypes"
      Type:
         int

      Description:
         The number different of atoms types

   "IRC%nLatticeVectors"
      Type:
         int

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

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

   "IRC%optIteration"
      Type:
         int

      Description:
         inner loop iteration number

   "IRC%pathLength"
      Type:
         float

      Description:
         Sum of the arc lengths up to the latest point

   "IRC%sys"
      Type:
         subsection

      Description:
         ?

   "IRC%sys.atomicInfo"
      Type:
         archived_string_array

      Description:
         The atomic info as an array of strings. These are the end-of-
         line strings in the System%Atoms block.

   "IRC%sys.atomicNumbers"
      Type:
         archived_int_array

      Description:
         The atomic numbers of all atoms in the sytem.

   "IRC%sys.bndNAtoms"
      Type:
         int

      Description:
         The total number of atoms in the system. This determines the
         size of the (sparse) bond matrix.

   "IRC%sys.bndNLatticeVectors"
      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.

   "IRC%sys.BondOrders"
      Type:
         archived_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.

   "IRC%sys.charge"
      Type:
         float

      Description:
         Total net charge of the system.

      Unit:
         e

   "IRC%sys.chargeWidth"
      Type:
         float

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

   "IRC%sys.coords"
      Type:
         archived_float_array

      Description:
         Cartesian coordinates of the nuclei (x,y,z).

      Unit:
         bohr

   "IRC%sys.eField"
      Type:
         float_array

      Description:
         The external homogeneous electric field.

      Unit:
         hartree/(e*bohr)

      Shape:
         [3]

   "IRC%sys.enabledProps"
      Type:
         archived_bool_array

      Description:
         Which of the atomic properties groups have been enabled on
         the system.

   "IRC%sys.FromAtoms"
      Type:
         archived_int_array

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

   "IRC%sys.isGhost"
      Type:
         archived_bool_array

      Description:
         A logical array containing the information which atoms are
         ghost atoms.

   "IRC%sys.LatticeDisplacements"
      Type:
         archived_int_array

      Description:
         Three integers in range [-1:1] per bond, determining the
         displacement of the ToAtom in units of the lattice vectors.

   "IRC%sys.latticeVectors"
      Type:
         archived_float_array

      Description:
         Real space lattice vectors.

      Unit:
         bohr

   "IRC%sys.multipoles"
      Type:
         archived_float_array

      Description:
         The multipole charges. The size of this array is nZlm x
         numMultipoles.

   "IRC%sys.nAtoms"
      Type:
         int

      Description:
         The total number of atoms in the system.

   "IRC%sys.nLatticeVectors"
      Type:
         int

      Description:
         Number of lattice vectors (0:molecule, 1:chain, 2:slab,
         3:bulk).

   "IRC%sys.numMultipoles"
      Type:
         int

      Description:
         The number of external multipoles, e.g. point charges.

   "IRC%sys.nZlm"
      Type:
         int

      Description:
         The maximum l-value used by any of the multipole charges,
         e.g. 1 for point charges, 4 for point dipoles.

   "IRC%sys.selection"
      Type:
         archived_int_array

      Description:
         The indices of all the currently selected atoms.

   "IRC%sys.ToAtoms"
      Type:
         archived_int_array

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

   "IRC%sys.useChargeBroadening"
      Type:
         bool

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

   "IRC%sys.xyzMultipoles"
      Type:
         archived_float_array

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

      Unit:
         bohr

   "IRC%toAtoms"
      Type:
         int_array

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


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.


MDHistory
---------

KF Section: MDHistory
   **Content:** History of a Molecular dynamics simulation.

   "MDHistory%Area(#)"
      Type:
         float_array

      Description:
         The area of the cell (only for 2D PBC). This is a 'blocked'
         property. See the 'blockSize' and 'nBlocks' variables for
         more details.

      Unit:
         bohr^2

   "MDHistory%BerBstatEnergy(#)"
      Type:
         float_array

      Description:
         ?

      Unit:
         hartree

   "MDHistory%BerTstat#Energy(#)"
      Type:
         float_array

      Description:
         ?

      Unit:
         hartree

   "MDHistory%BerTstat#Temperature(#)"
      Type:
         float_array

      Description:
         Local temperature of the thermostat region

      Unit:
         kelvin

   "MDHistory%BiasEnergy(#)"
      Type:
         float_array

      Description:
         ? This is a 'blocked' property. See the 'blockSize' and
         'nBlocks' variables for more details.

      Unit:
         hartree

   "MDHistory%blockSize"
      Type:
         int

      Description:
         Explain the block-system... ?

   "MDHistory%BondBoostEnergy(#)"
      Type:
         float_array

      Description:
         BondBoost energy, part of the potential energy

      Unit:
         hartree

   "MDHistory%BoostFactor(#)"
      Type:
         float_array

      Description:
         The boost factor for hyper-dynamics. Expand? This is a
         'blocked' property. See the 'blockSize' and 'nBlocks'
         variables for more details.

   "MDHistory%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]).

      Unit:
         e

   "MDHistory%ConservedEnergy(#)"
      Type:
         float_array

      Description:
         The conserved energy...? Some MD person, please fix. This is
         a 'blocked' property. See the 'blockSize' and 'nBlocks'
         variables for more details.

      Unit:
         hartree

   "MDHistory%CosineShearVelocity(#)"
      Type:
         float_array

      Description:
         ?

   "MDHistory%currentEntryOpen"
      Type:
         bool

      Description:
         ?

   "MDHistory%Density(#)"
      Type:
         float_array

      Description:
         The density of the system (mass/simulation_cell_volume). Only
         for 3D PBC. This is a 'blocked' property. See the 'blockSize'
         and 'nBlocks' variables for more details.

      Unit:
         dalton/bohr^3

   "MDHistory%Eng*FrcRgn*(#)"
      Type:
         float_array

      Description:
         ?

   "MDHistory%Engine*ForceRegion*(#)"
      Type:
         float_array

      Description:
         ?

   "MDHistory%Hypertime(#)"
      Type:
         float_array

      Description:
         Hyper time for hyper-dynamics. Expand? This is a 'blocked'
         property. See the 'blockSize' and 'nBlocks' variables for
         more details.

      Unit:
         femtosecond

   "MDHistory%ItemName(#)"
      Type:
         string

      Description:
         ?

   "MDHistory%KineticEnergy(#)"
      Type:
         float_array

      Description:
         The kinetic energy of the system. This is a 'blocked'
         property. See the 'blockSize' and 'nBlocks' variables for
         more details.

      Unit:
         hartree

   "MDHistory%Length(#)"
      Type:
         float_array

      Description:
         The length of the cell (only for 1D PBC). This is a 'blocked'
         property. See the 'blockSize' and 'nBlocks' variables for
         more details.

      Unit:
         bohr

   "MDHistory%MaxBiasEnergy(#)"
      Type:
         float_array

      Description:
         ? This is a 'blocked' property. See the 'blockSize' and
         'nBlocks' variables for more details.

      Unit:
         hartree

   "MDHistory%MaxBoostFactor(#)"
      Type:
         float_array

      Description:
         The maximum boost factor for hyper-dynamics. Expand? This is
         a 'blocked' property. See the 'blockSize' and 'nBlocks'
         variables for more details.

   "MDHistory%MeanCosineShearVelocity(#)"
      Type:
         float_array

      Description:
         ?

   "MDHistory%MeanEng*FrcRgn*(#)"
      Type:
         float_array

      Description:
         ?

   "MDHistory%MeanEngine*ForceRegion*(#)"
      Type:
         float_array

      Description:
         ?

   "MDHistory%MovingRestr*Energy(#)"
      Type:
         float_array

      Description:
         Moving restraints energy, part of the potential energy

      Unit:
         hartree

   "MDHistory%nBlocks"
      Type:
         int

      Description:
         Explain the block-system... ?

   "MDHistory%nEntries"
      Type:
         int

      Description:
         Number of MD history entries.

   "MDHistory%NHCTstat#Energy(#)"
      Type:
         float_array

      Description:
         ?

      Unit:
         hartree

   "MDHistory%NHCTstat#Temperature(#)"
      Type:
         float_array

      Description:
         Local temperature of the thermostat region

      Unit:
         kelvin

   "MDHistory%NHTBstat#Energy(#)"
      Type:
         float_array

      Description:
         ?

      Unit:
         hartree

   "MDHistory%NHTBstat#Temperature(#)"
      Type:
         float_array

      Description:
         Local temperature of the thermostat region

      Unit:
         kelvin

   "MDHistory%Number of molecules(#)"
      Type:
         int_array

      Description:
         Number of molecules. This is a 'blocked' property. See the
         'blockSize' and 'nBlocks' variables for more details.

   "MDHistory%PotentialEnergy(#)"
      Type:
         float_array

      Description:
         The potential energy, i.e. the energy as computed by the
         engine. This is a 'blocked' property. See the 'blockSize' and
         'nBlocks' variables for more details.

      Unit:
         hartree

   "MDHistory%Pressure(#)"
      Type:
         float_array

      Description:
         The pressure of the system (only for 3D PBC). This is a
         'blocked' property. See the 'blockSize' and 'nBlocks'
         variables for more details.

      Unit:
         hartree/bohr^3

   "MDHistory%PressureTensor(#)"
      Type:
         float_array

      Description:
         Pressure tensor in Voigt notation.

      Unit:
         hartree/bohr^3

   "MDHistory%ReactionBoostEnergy(#)"
      Type:
         float_array

      Description:
         ReactionBoost energy, part of the potential energy

      Unit:
         hartree

   "MDHistory%ReactorEnergy(#)"
      Type:
         float_array

      Description:
         Reactor energy, part of the potential energy

      Unit:
         hartree

   "MDHistory%StdevCosineShearVelocity(#)"
      Type:
         float_array

      Description:
         ?

   "MDHistory%StdevEng*FrcRgn*(#)"
      Type:
         float_array

      Description:
         ?

   "MDHistory%StdevEngine*ForceRegion*(#)"
      Type:
         float_array

      Description:
         ?

   "MDHistory%Step(#)"
      Type:
         int_array

      Description:
         The step number of the MD calculation. This is a 'blocked'
         property. See the 'blockSize' and 'nBlocks' variables for
         more details.

   "MDHistory%Temperature(#)"
      Type:
         float_array

      Description:
         The temperature of the system, computed from the kinetic
         energy?. This is a 'blocked' property. See the 'blockSize'
         and 'nBlocks' variables for more details.

      Unit:
         kelvin

   "MDHistory%TempProfile_a(#)"
      Type:
         float_array

      Description:
         The temperature profile...? Some MD person, please fix.

      Unit:
         kelvin

   "MDHistory%TempProfile_b(#)"
      Type:
         float_array

      Description:
         The temperature profile...? Some MD person, please fix.

      Unit:
         kelvin

   "MDHistory%TempProfile_c(#)"
      Type:
         float_array

      Description:
         The temperature profile...? Some MD person, please fix.

      Unit:
         kelvin

   "MDHistory%Time(#)"
      Type:
         float_array

      Description:
         The MD simulation time. This is a 'blocked' property. See the
         'blockSize' and 'nBlocks' variables for more details.

      Unit:
         femtosecond

   "MDHistory%TotalEnergy(#)"
      Type:
         float_array

      Description:
         The total energy of the system: potential energy (as computed
         by the engine) + kinetic energy. This is a 'blocked'
         property. See the 'blockSize' and 'nBlocks' variables for
         more details.

      Unit:
         hartree

   "MDHistory%Velocities(#)"
      Type:
         float_array

      Description:
         The velocity of the atoms.

      Unit:
         bohr/femtosecond

      Shape:
         [3, :]

   "MDHistory%Volume(#)"
      Type:
         float_array

      Description:
         The volume of the cell (only for 3D PBC). This is a 'blocked'
         property. See the 'blockSize' and 'nBlocks' variables for
         more details.

      Unit:
         bohr^3


MDHookState
-----------

KF Section: MDHookState
   **Content:** Data related to MD hooks


MDResults
---------

KF Section: MDResults
   **Content:** Results of an MD calculation.

   "MDResults%EndStep"
      Type:
         int

      Description:
         Step number of the last step.

   "MDResults%EndTime[fs]"
      Type:
         float

      Description:
         The time at the end of the MD simulation.

      Unit:
         femtosecond

   "MDResults%EndVelocities"
      Type:
         float_array

      Description:
         The atomic velocities at the last step of the MD simulation.

      Unit:
         a.u.

      Shape:
         [3, :]

   "MDResults%MaxConservedEnergy"
      Type:
         float

      Description:
         Maximum value of the conserved energy during the MD
         simulation.

      Unit:
         hartree

   "MDResults%MaxKineticEnergy"
      Type:
         float

      Description:
         Maximum value of the kinetic energy during the MD simulation.

      Unit:
         hartree

   "MDResults%MaxPotentialEnergy"
      Type:
         float

      Description:
         Maximum value of the potential energy during the MD
         simulation.

      Unit:
         hartree

   "MDResults%MaxTemperature"
      Type:
         float

      Description:
         Maximum value of the temperature during the MD simulation.

      Unit:
         kelvin

   "MDResults%MaxTotalEnergy"
      Type:
         float

      Description:
         Maximum value of the total energy during the MD simulation.

      Unit:
         hartree

   "MDResults%MeanConservedEnergy"
      Type:
         float

      Description:
         Mean conserved energy during the MD simulation.

      Unit:
         hartree

   "MDResults%MeanKineticEnergy"
      Type:
         float

      Description:
         Mean kinetic energy during the MD simulation.

      Unit:
         hartree

   "MDResults%MeanPotentialEnergy"
      Type:
         float

      Description:
         Mean potential energy during the MD simulation. The potential
         energy is the energy computed by the engine.

      Unit:
         hartree

   "MDResults%MeanTemperature"
      Type:
         float

      Description:
         Mean temperature during the MD simulation.

      Unit:
         kelvin

   "MDResults%MeanTotalEnergy"
      Type:
         float

      Description:
         Mean total energy during the MD simulation (total energy =
         potential energy from engine + kinetic energy).

      Unit:
         hartree

   "MDResults%MinConservedEnergy"
      Type:
         float

      Description:
         Minimum value of the conserved energy during the MD
         simulation.

      Unit:
         hartree

   "MDResults%MinKineticEnergy"
      Type:
         float

      Description:
         Minimum value of the kinetic energy during the MD simulation.

      Unit:
         hartree

   "MDResults%MinPotentialEnergy"
      Type:
         float

      Description:
         Minimum value of the potential energy during the MD
         simulation.

      Unit:
         hartree

   "MDResults%MinTemperature"
      Type:
         float

      Description:
         Minimum value of the temperature during the MD simulation.

      Unit:
         kelvin

   "MDResults%MinTotalEnergy"
      Type:
         float

      Description:
         Minimum value of the total energy during the MD simulation.

      Unit:
         hartree

   "MDResults%StartStep"
      Type:
         int

      Description:
         Step number of the first step.

   "MDResults%StartTime[fs]"
      Type:
         float

      Description:
         The time at the beginning of the MD simulation.

      Unit:
         femtosecond

   "MDResults%StdDevConservedEnergy"
      Type:
         float

      Description:
         Standard deviation of the conserved energy during the MD
         simulation.

      Unit:
         hartree

   "MDResults%StdDevKineticEnergy"
      Type:
         float

      Description:
         Standard deviation of the kinetic energy during the MD
         simulation.

      Unit:
         hartree

   "MDResults%StdDevPotentialEnergy"
      Type:
         float

      Description:
         Standard deviation of the potential energy during the MD
         simulation.

      Unit:
         hartree

   "MDResults%StdDevTemperature"
      Type:
         float

      Description:
         Standard deviation of the temperature during the MD
         simulation.

      Unit:
         kelvin

   "MDResults%StdDevTotalEnergy"
      Type:
         float

      Description:
         Standard deviation of the total energy during the MD
         simulation.

      Unit:
         hartree


Molecule
--------

KF Section: Molecule
   **Content:** The final molecule in the calculation. What is stored
   here depends on the task of the AMS calculation. For example, for a
   GeometryOptimization this will contain the optimized molecule,
   while for a TransitionStateSearch this will contain the molecule at
   the TS geometry.

   "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


Molecules
---------

KF Section: Molecules
   **Content:** Results of the molecules detection algorithms. Note:
   molecules with the same formula are considered to be the same
   molecule.

   "Molecules%Molecule name #"
      Type:
         string

      Description:
         The name of the molecules, i.e. their molecular formula.

   "Molecules%Num molecules"
      Type:
         int

      Description:
         Number distinct (i.e. with different molecular formula)
         molecules found.


NEB
---

KF Section: NEB
   **Content:** Data related to the Nudge Elastic Band procedure.

   "NEB%climbing"
      Type:
         bool

      Description:
         Climb the highest image to the TS

   "NEB%climbingThresh"
      Type:
         float

      Description:
         Threshold on the max perpendicular force component for the
         climbing image

   "NEB%doubleNudge"
      Type:
         string

      Description:
         Henkelman: smoothly turns off the double nudging as the NEB
         converges; Trygubenko: JCP 120, 2082 (2005)

   "NEB%energy"
      Type:
         float_array

      Description:
         energy per image, including ends

      Unit:
         hartree

   "NEB%fixed"
      Type:
         bool_array

      Description:
         Flag fixed atoms

   "NEB%forces"
      Type:
         float_array

      Description:
         forces per image, including stress forces (1st nVectors
         'atoms' of each image)

      Unit:
         hartree/bohr

   "NEB%highestIndex"
      Type:
         int

      Description:
         Index of the highest (or climbing) image

   "NEB%historyIndex"
      Type:
         int_array

      Description:
         (i,j) element contains history index of image i on iteration
         j

   "NEB%im#"
      Type:
         subsection

      Description:
         The molecule info of image #

   "NEB%im#.atomicInfo"
      Type:
         archived_string_array

      Description:
         The atomic info as an array of strings. These are the end-of-
         line strings in the System%Atoms block.

   "NEB%im#.atomicNumbers"
      Type:
         archived_int_array

      Description:
         The atomic numbers of all atoms in the sytem.

   "NEB%im#.bndNAtoms"
      Type:
         int

      Description:
         The total number of atoms in the system. This determines the
         size of the (sparse) bond matrix.

   "NEB%im#.bndNLatticeVectors"
      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.

   "NEB%im#.BondOrders"
      Type:
         archived_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.

   "NEB%im#.charge"
      Type:
         float

      Description:
         Total net charge of the system.

      Unit:
         e

   "NEB%im#.chargeWidth"
      Type:
         float

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

   "NEB%im#.coords"
      Type:
         archived_float_array

      Description:
         Cartesian coordinates of the nuclei (x,y,z).

      Unit:
         bohr

   "NEB%im#.eField"
      Type:
         float_array

      Description:
         The external homogeneous electric field.

      Unit:
         hartree/(e*bohr)

      Shape:
         [3]

   "NEB%im#.enabledProps"
      Type:
         archived_bool_array

      Description:
         Which of the atomic properties groups have been enabled on
         the system.

   "NEB%im#.FromAtoms"
      Type:
         archived_int_array

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

   "NEB%im#.isGhost"
      Type:
         archived_bool_array

      Description:
         A logical array containing the information which atoms are
         ghost atoms.

   "NEB%im#.LatticeDisplacements"
      Type:
         archived_int_array

      Description:
         Three integers in range [-1:1] per bond, determining the
         displacement of the ToAtom in units of the lattice vectors.

   "NEB%im#.latticeVectors"
      Type:
         archived_float_array

      Description:
         Real space lattice vectors.

      Unit:
         bohr

   "NEB%im#.multipoles"
      Type:
         archived_float_array

      Description:
         The multipole charges. The size of this array is nZlm x
         numMultipoles.

   "NEB%im#.nAtoms"
      Type:
         int

      Description:
         The total number of atoms in the system.

   "NEB%im#.nLatticeVectors"
      Type:
         int

      Description:
         Number of lattice vectors (0:molecule, 1:chain, 2:slab,
         3:bulk).

   "NEB%im#.numMultipoles"
      Type:
         int

      Description:
         The number of external multipoles, e.g. point charges.

   "NEB%im#.nZlm"
      Type:
         int

      Description:
         The maximum l-value used by any of the multipole charges,
         e.g. 1 for point charges, 4 for point dipoles.

   "NEB%im#.selection"
      Type:
         archived_int_array

      Description:
         The indices of all the currently selected atoms.

   "NEB%im#.ToAtoms"
      Type:
         archived_int_array

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

   "NEB%im#.useChargeBroadening"
      Type:
         bool

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

   "NEB%im#.xyzMultipoles"
      Type:
         archived_float_array

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

      Unit:
         bohr

   "NEB%interIntCoords"
      Type:
         bool

      Description:
         Interpolate in the internal coords instead of Cartesian

   "NEB%interpolateOption"
      Type:
         int

      Description:
         1=only dist, 2=1+linear angles, 3=1+val. angles,
         4=1+dihedrals, 99=all coordinates

   "NEB%interShortest"
      Type:
         bool

      Description:
         Interpolate across cell boundary if necessary

   "NEB%jacobian"
      Type:
         float

      Description:
         Scaling factor used to convert the lattice strain to a NEB
         coordinate value

   "NEB%LeftBarrier"
      Type:
         float

      Description:
         Left barrier energy

      Unit:
         hartree

   "NEB%mapToOriginalCell"
      Type:
         bool

      Description:
         Map atoms to the [-0.5,0.5] cell

   "NEB%nebImages"
      Type:
         int

      Description:
         number of intermediate NEB images, without ends. With them,
         there will be nebImages+2 images

   "NEB%nebIterations"
      Type:
         int

      Description:
         Max number of iterations

   "NEB%nParallel"
      Type:
         int

      Description:
         Number of images to do in parallel

   "NEB%oldTangent"
      Type:
         bool

      Description:
         use old tangent

   "NEB%optimizeEnds"
      Type:
         bool

      Description:
         Start NEB with optimization of the products/reactants

   "NEB%optimizeLattice"
      Type:
         bool

      Description:
         Optimize lattice vectors

   "NEB%ReactionEnergy"
      Type:
         float

      Description:
         Reaction energy

      Unit:
         hartree

   "NEB%RightBarrier"
      Type:
         float

      Description:
         Left barrier energy

      Unit:
         hartree

   "NEB%spring"
      Type:
         float

      Description:
         spring force constant

      Unit:
         a.u.

   "NEB%stressTensors"
      Type:
         float_array

      Description:
         stress tensor per image

   "NEB%success"
      Type:
         int_array

      Description:
         Single-point success flag (0 or 1)


PESScan
-------

KF Section: PESScan
   **Content:** Data related to the Potential Energy Surface (PES)
   Scan procedure.

   "PESScan%GOConverged"
      Type:
         bool_array

      Description:
         Whether the (constrained) optimization at the various PES
         scan points converged. For non-optimizing PES scans, the
         entire array is set to True by definition.

      Shape:
         [nPoints]

   "PESScan%HistoryIndices"
      Type:
         int_array

      Description:
         The mapping of the PES point indices to the frames in the
         History section.

      Shape:
         [nPoints]

   "PESScan%HistoryPESPoints"
      Type:
         int_array

      Description:
         The mapping of the frames in the history section to the PES
         points.

   "PESScan%nPoints"
      Type:
         int

      Description:
         The total number of scanned PES points. This is the product
         of all nPoints(#) values.

   "PESScan%nPoints(#)"
      Type:
         int

      Description:
         Number of points along the corresponding scan coordinate.

   "PESScan%nScanCoord"
      Type:
         int

      Description:
         Number of (independent) coordinates along which the PES scan
         is performed.

   "PESScan%PES"
      Type:
         float_array

      Description:
         The total energy at each particular PES point.

      Unit:
         hartree

      Shape:
         [nPoints]

   "PESScan%PESCoords"
      Type:
         float_array

      Description:
         The values of all coordinates for each particular PES point.

      Shape:
         [:, nPoints]

   "PESScan%RangeEnd(#)"
      Type:
         float_array

      Description:
         The final value(s) for the corresponding scan coordinate.

   "PESScan%RangeStart(#)"
      Type:
         float_array

      Description:
         The starting value(s) for the corresponding scan coordinate.

   "PESScan%ScanCoord(#)"
      Type:
         string_fixed_length

      Description:
         A human readable description of the scan coordinate.


Replay
------

KF Section: Replay
   **Content:** Output of the Replay task of the AMS driver.

   "Replay%File"
      Type:
         string

      Description:
         The path to the file from which the trajectory was replayed.

   "Replay%Frames"
      Type:
         int_array

      Description:
         The indices of the frames in the history section that were
         replayed.

   "Replay%Type"
      Type:
         string

      Description:
         The type if job that was replayed, e.g. PESScan, NEB, IRC or
         Generic.


ReplicaExchangeHistory
----------------------

KF Section: ReplicaExchangeHistory
   **Content:** ?

   "ReplicaExchangeHistory%AvgSwapProbability #-#(#)"
      Type:
         float_array

      Description:
         ?

   "ReplicaExchangeHistory%blockSize"
      Type:
         int

      Description:
         Explain the block-system... ?

   "ReplicaExchangeHistory%currentEntryOpen"
      Type:
         bool

      Description:
         ?

   "ReplicaExchangeHistory%EnsembleOfSystem #(#)"
      Type:
         int_array

      Description:
         ?

   "ReplicaExchangeHistory%ItemName(#)"
      Type:
         string

      Description:
         ?

   "ReplicaExchangeHistory%MaxPotentialEnergy #(#)"
      Type:
         float_array

      Description:
         ?

   "ReplicaExchangeHistory%MDHistoryFrame(#)"
      Type:
         int_array

      Description:
         ?

   "ReplicaExchangeHistory%MeanPotentialEnergy #(#)"
      Type:
         float_array

      Description:
         ?

   "ReplicaExchangeHistory%MinPotentialEnergy #(#)"
      Type:
         float_array

      Description:
         ?

   "ReplicaExchangeHistory%nBlocks"
      Type:
         int

      Description:
         Explain the block-system... ?

   "ReplicaExchangeHistory%nEntries"
      Type:
         int

      Description:
         Number of MD history entries.

   "ReplicaExchangeHistory%StdDevPotentialEnergy #(#)"
      Type:
         float_array

      Description:
         ?

   "ReplicaExchangeHistory%Step(#)"
      Type:
         int_array

      Description:
         The step number of the MD calculation. This is a 'blocked'
         property. See the 'blockSize' and 'nBlocks' variables for
         more details.

   "ReplicaExchangeHistory%SystemInEnsemble #(#)"
      Type:
         int_array

      Description:
         ?

   "ReplicaExchangeHistory%TemperatureOfSystem #(#)"
      Type:
         float_array

      Description:
         ?


SystemVersionHistory
--------------------

KF Section: SystemVersionHistory
   **Content:** ?

   "SystemVersionHistory%AddedAtoms(#)"
      Type:
         int_array

      Description:
         ?

   "SystemVersionHistory%currentEntryOpen"
      Type:
         bool

      Description:
         ?

   "SystemVersionHistory%ItemName(#)"
      Type:
         string

      Description:
         ?

   "SystemVersionHistory%nEntries"
      Type:
         int

      Description:
         ?

   "SystemVersionHistory%RemovedAtoms(#)"
      Type:
         int_array

      Description:
         ?

   "SystemVersionHistory%SectionNum(#)"
      Type:
         int

      Description:
         ?


Timers
------

KF Section: Timers
   **Content:** Information on the timers, as invoked by Print
   Timers=Normal.

   "Timers%Elapsed"
      Type:
         float_array

      Description:
         Elapsed time for the master process

      Shape:
         [NumTimers]

   "Timers%ElapsedAllTasks"
      Type:
         float_array

      Description:
         ?

      Shape:
         [NumTasks, NumTimers]

   "Timers%MinMaxAvElapsed"
      Type:
         float_array

      Description:
         The minimum, maximum, and average elapsed time

      Shape:
         [3, NumTimers]

   "Timers%MinMaxAvSystem"
      Type:
         float_array

      Description:
         The minimum, maximum, and average system time

      Shape:
         [3, NumTimers]

   "Timers%MinMaxAvUser"
      Type:
         float_array

      Description:
         The minimum, maximum, and average user time

      Shape:
         [3, NumTimers]

   "Timers%Names"
      Type:
         string

      Description:
         Names of the timed sections

      Shape:
         [NumTimers]

   "Timers%NumCalls"
      Type:
         int_array

      Description:
         How often has a section been called for the master process

      Shape:
         [NumTimers]

   "Timers%NumTasks"
      Type:
         int

      Description:
         The number of processes used to do the calculation (NSCM)

   "Timers%NumTimers"
      Type:
         int

      Description:
         The number of timed sections

   "Timers%PageFaultsAllTasks"
      Type:
         int_array

      Description:
         Page faults for all tasks

      Shape:
         [NumTasks, NumTimers]

   "Timers%System"
      Type:
         float_array

      Description:
         System time on the master process

      Shape:
         [NumTimers]

   "Timers%SystemAllTasks"
      Type:
         float_array

      Description:
         The system time for all tasks

      Shape:
         [NumTasks, NumTimers]

   "Timers%User"
      Type:
         float_array

      Description:
         User time for the master process, what you see in the first
         table of the normal output

      Shape:
         [NumTimers]

   "Timers%UserAllTasks"
      Type:
         float_array

      Description:
         The user time for all tasks

      Shape:
         [NumTasks, NumTimers]


Vibrations
----------

KF Section: Vibrations
   **Content:** Data concerting the vibrational modes/spectra of the
   system.

   "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%FreqBeforeScan[cm-1]"
      Type:
         float_array

      Description:
         ?

      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%IRBeforeScan[km/mol]"
      Type:
         float_array

      Description:
         ?

      Shape:
         [nNormalModes]

   "Vibrations%IrReps"
      Type:
         lchar_string_array

      Description:
         Symmetry symbol of the normal mode.

      Shape:
         [nNormalModes]

   "Vibrations%IrRepsBeforeScan"
      Type:
         lchar_string_array

      Description:
         ?

      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%RamanDepolRatioLinBeforeScan"
      Type:
         float_array

      Description:
         ?

      Shape:
         [nNormalModes]

   "Vibrations%RamanDepolRatioNat"
      Type:
         float_array

      Description:
         Raman depol ratio (nat).

      Shape:
         [nNormalModes]

   "Vibrations%RamanDepolRatioNatBeforeScan"
      Type:
         float_array

      Description:
         ?

      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%RamanIntensBeforeScan[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%ScannedModes"
      Type:
         int_array

      Description:
         ?

      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%VROACIDBackwardBeforeScan"
      Type:
         float_array

      Description:
         ?

      Shape:
         [nNormalModes]

   "Vibrations%VROACIDDePolarized"
      Type:
         float_array

      Description:
         VROA Circular Intensity Differential: Depolarized scattering.

      Unit:
         10⁻3

      Shape:
         [nNormalModes]

   "Vibrations%VROACIDDePolarizedBeforeScan"
      Type:
         float_array

      Description:
         ?

      Shape:
         [nNormalModes]

   "Vibrations%VROACIDForward"
      Type:
         float_array

      Description:
         VROA Circular Intensity Differential: Forward scattering.

      Unit:
         10⁻3

      Shape:
         [nNormalModes]

   "Vibrations%VROACIDForwardBeforeScan"
      Type:
         float_array

      Description:
         ?

      Shape:
         [nNormalModes]

   "Vibrations%VROACIDPolarized"
      Type:
         float_array

      Description:
         VROA Circular Intensity Differential: Polarized scattering.

      Unit:
         10⁻3

      Shape:
         [nNormalModes]

   "Vibrations%VROACIDPolarizedBeforeScan"
      Type:
         float_array

      Description:
         ?

      Shape:
         [nNormalModes]

   "Vibrations%VROADeltaBackward"
      Type:
         float_array

      Description:
         VROA Intensity: Backward scattering.

      Unit:
         10⁻3 A^4/amu

      Shape:
         [nNormalModes]

   "Vibrations%VROADeltaBackwardBeforeScan"
      Type:
         float_array

      Description:
         ?

      Shape:
         [nNormalModes]

   "Vibrations%VROADeltaDePolarized"
      Type:
         float_array

      Description:
         VROA Intensity: Depolarized scattering.

      Unit:
         10⁻3 A^4/amu

      Shape:
         [nNormalModes]

   "Vibrations%VROADeltaDePolarizedBeforeScan"
      Type:
         float_array

      Description:
         ?

      Shape:
         [nNormalModes]

   "Vibrations%VROADeltaForward"
      Type:
         float_array

      Description:
         VROA Intensity: Forward scattering.

      Unit:
         10⁻3 A^4/amu

      Shape:
         [nNormalModes]

   "Vibrations%VROADeltaForwardBeforeScan"
      Type:
         float_array

      Description:
         ?

      Shape:
         [nNormalModes]

   "Vibrations%VROADeltaPolarized"
      Type:
         float_array

      Description:
         VROA Intensity: Polarized scattering.

      Unit:
         10⁻3 A^4/amu

      Shape:
         [nNormalModes]

   "Vibrations%VROADeltaPolarizedBeforeScan"
      Type:
         float_array

      Description:
         ?

      Shape:
         [nNormalModes]

   "Vibrations%ZeroPointEnergy"
      Type:
         float

      Description:
         Vibrational zero-point energy.

      Unit:
         hartree


VibronicStructure
-----------------

KF Section: VibronicStructure
   **Content:** Data related to the Vibronic Structure Tracking
   procedure.

   "VibronicStructure%nspectrum"
      Type:
         int

      Description:
         ?

   "VibronicStructure%spectrum"
      Type:
         float_array

      Description:
         ?
