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

Main binary output files

* ams.rkf

* adf.rkf

Special binary output files

* TAPE10

* TAPE13

* TAPE15

* TAPE41


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 adf.rkf
=================================

adf.rkf is the general result file of an ADF calculation. In ADF<=2019
it was known as TAPE21.


ActiveFrag
----------

KF Section: ActiveFrag
   **Content:** Data related to the active fragment.

   "ActiveFrag%alfbas"
      Type:
         float_array

      Description:
         Basis set: alpha values (the exponent in the Slater type-
         function) of function sets.

      Shape:
         [nbset]

   "ActiveFrag%alfcor"
      Type:
         float_array

      Description:
         Core functions set: alpha values (the exponent in the Slater
         type-function) of function sets.

      Shape:
         [ncset]

   "ActiveFrag%alffit"
      Type:
         float_array

      Description:
         Fit functions set: alpha values (the exponent in the Slater
         type-function) of function sets.

      Shape:
         [nfset]

   "ActiveFrag%AOIndex"
      Type:
         int_array

      Description:
         ?

   "ActiveFrag%atomIndices"
      Type:
         int_array

      Description:
         indices of the atoms in the fragments of this type in the
         'global' geometry

      Shape:
         [nr of atoms]

   "ActiveFrag%atomtype"
      Type:
         lchar_string_array

      Description:
         The names of the atom types.

      Shape:
         [nr of atomtypes]

   "ActiveFrag%atomtype effective charge"
      Type:
         float_array

      Description:
         The effective charge of the atom types (i.e. the nuclear
         charge minus the number of electrons in the frozen core).

      Shape:
         [nr of atomtypes]

   "ActiveFrag%atomtype isGhost"
      Type:
         bool_array

      Description:
         Whether this atom type is a ghost type.

      Shape:
         [nr of atomtypes]

   "ActiveFrag%atomtype total charge"
      Type:
         float_array

      Description:
         The nuclear charge of the atom types.

      Shape:
         [nr of atomtypes]

   "ActiveFrag%atomtypeIndices"
      Type:
         int_array

      Description:
         indices of the atom types in this fragment type in the
         'global' geometry

      Shape:
         [nr of atomtypes]

   "ActiveFrag%Bas-I*"
      Type:
         float_array

      Description:
         ?

   "ActiveFrag%Bas-R*"
      Type:
         float_array

      Description:
         ?

   "ActiveFrag%ccor"
      Type:
         float_array

      Description:
         Some core related stuff...?

   "ActiveFrag%cofcom"
      Type:
         float_array

      Description:
         STO-fit: coefficients in atomic fit a1-comb's

      Shape:
         [na1cof]

   "ActiveFrag%Coordinates"
      Type:
         float_array

      Description:
         The coordinates of the fragments.

      Shape:
         [3, nr of atoms, numFrag]

   "ActiveFrag%cum nr of atoms"
      Type:
         int_array

      Description:
         Cumulative number of atoms, up to a certain atomtype.

      Shape:
         [nr of atomtypes+1]

   "ActiveFrag%electrons"
      Type:
         float

      Description:
         Number of valence electrons in the fragment.

   "ActiveFrag%faith"
      Type:
         float_array

      Description:
         The symmetry operator matrices.

      Shape:
         [3, 3, nogr]

   "ActiveFrag%frgmap"
      Type:
         float_array

      Description:
         Affine transformation from the master fragments geometry to
         the actual fragments.

      Shape:
         [3, 4, numFrag]

   "ActiveFrag%frgtyp"
      Type:
         string

      Description:
         The fragment type (name)

   "ActiveFrag%grouplabel"
      Type:
         string

      Description:
         Schoenflies symbol of the symmetry group.

   "ActiveFrag%igr"
      Type:
         int

      Description:
         Point group identification number. 1: atom, 10: c(lin), 20:
         d(lin), 30: t(d), 60: o(h), 100: c(n), 200: c(nh), 400:
         c(nv), 450: d(n), 500: d(nh), 600: d(nd), 700: c(i), 800:
         c(s), 999: nosym

   "ActiveFrag%initialCoordinates"
      Type:
         float_array

      Description:
         Coordinates of the initial fragment. These are rotated and
         translated to obtain the 'true' geometry.

      Shape:
         [3, nr of atoms]

   "ActiveFrag%ioprel"
      Type:
         int

      Description:
         Integer code for relativistic option used. 0: non-
         relativistic, 1: scalar Pauli + sum of frozen core pot., 3:
         scalar ZORA + MAPA, 4: scalar ZORA + full pot. (not supported
         anymore), 5: scalar ZORA + APA (Band), 6: scalar X2C + MAPA,
         7: scalar X2C ZORA + MAPA, 11: spin-orbit Pauli + sum of
         frozen core pot., 13: spin-orbit ZORA + MAPA, 14: spin-orbit
         ZORA + full pot. (not supported anymore), 15: spin-orbit ZORA
         + APA (Band), 16: spin-orbit X2C + MAPA, 17: spin-orbit X2C
         ZORA + MAPA

   "ActiveFrag%isfrozen"
      Type:
         bool

      Description:
         FDE (frozen density embedding): whether the fragment is
         frozen.

   "ActiveFrag%iskf"
      Type:
         int_array

      Description:
         STO-fit: pointer array for atomic parts of fit a1-comb's.

      Shape:
         [4, niskf]

   "ActiveFrag%ja1ok"
      Type:
         int_array

      Description:
         An array (1:npeq), with values 0 or 1. 1=the pair density can
         be fitted using A1 fit functions only. 0=all fit functions
         (on the involved atoms) are to be used. The value 1 may arise
         because of symmetry properties, or because the distance
         between the atoms is so large that the inaccuracy from using
         only A1 fit functions can be neglected.

      Shape:
         [npeq]

   "ActiveFrag%jasym"
      Type:
         int_array

      Description:
         An array that runs over the npeq sets of equivalent atom
         pairs. Its value gives for the indicated the set the number
         of pairs in that set.

      Shape:
         [npeq]

   "ActiveFrag%jsyml"
      Type:
         int_array

      Description:
         For each of the nsym representations: if it belongs to a one-
         dimensional irrep, the value is 1, otherwise: for the first
         subspecies in the irrep the value is the dimension of the
         irrep, for the other subspecies in the same irrep the value
         is 0.

      Shape:
         [nsym]

   "ActiveFrag%lnosymfit"
      Type:
         bool

      Description:
         STO-fit: whether the symmetry should be used for density
         fitting or not.

   "ActiveFrag%lqbas"
      Type:
         int_array

      Description:
         Basis set: l values (angular momentum) of function sets.

      Shape:
         [nbset]

   "ActiveFrag%lqcor"
      Type:
         int_array

      Description:
         Core functions set: l values (angular momentum) of function
         sets.

      Shape:
         [ncset]

   "ActiveFrag%lqfit"
      Type:
         int_array

      Description:
         Fit functions set: l values (angular momentum) of function
         sets.

      Shape:
         [nfset]

   "ActiveFrag%lrl"
      Type:
         int

      Description:
         STO-fit: fitint dimensions...?

   "ActiveFrag%mass"
      Type:
         float_array

      Description:
         Atomic masses of the various atom types.

      Shape:
         [nr of atomtypes]

   "ActiveFrag%maxsf"
      Type:
         int

      Description:
         STO-fit: fitint dimensions...?

   "ActiveFrag%na1cof"
      Type:
         int

      Description:
         STO-fit: Number of elements in numcom/cofcom.

   "ActiveFrag%na1ptr"
      Type:
         int_array

      Description:
         STO-fit: index array (like nfptr, but only for the symmetric
         fit functions; per nucleus)

      Shape:
         [nnuc+1]

   "ActiveFrag%naos"
      Type:
         int

      Description:
         Number of cartesian basis functions.

   "ActiveFrag%naosx"
      Type:
         int

      Description:
         Number of elements in a triangular matrix of size naos*naos,
         i.e. (naos*(naos + 1))/2.

   "ActiveFrag%nbaspt"
      Type:
         int_array

      Description:
         Basis set: cumulative number of functions per atom type.

      Shape:
         [ntyp+1]

   "ActiveFrag%nbset"
      Type:
         int

      Description:
         Basis set: total number of function sets (not counting
         spherical/cartesian components).

   "ActiveFrag%ncorpt"
      Type:
         int_array

      Description:
         Core functions set: cumulative number of functions per atom
         type.

      Shape:
         [ntyp+1]

   "ActiveFrag%ncset"
      Type:
         int

      Description:
         Core functions set: total number of function sets (not
         counting spherical/cartesian components).

   "ActiveFrag%nfcn"
      Type:
         int_array

      Description:
         Number of primitive functions in the various irreps.

      Shape:
         [nsym]

   "ActiveFrag%nfitpt"
      Type:
         int_array

      Description:
         Fit functions set: cumulative number of functions per atom
         type.

      Shape:
         [ntyp+1]

   "ActiveFrag%nfset"
      Type:
         int

      Description:
         Fit functions set: total number of function sets (not
         counting spherical/cartesian components).

   "ActiveFrag%ngr"
      Type:
         int

      Description:
         One of the integer-code components that fix the symmetry
         group. See routine adf/maisya

   "ActiveFrag%niskf"
      Type:
         int

      Description:
         STO-fit: counts the number of g functions.

   "ActiveFrag%nnuc"
      Type:
         int

      Description:
         The total number of atoms.

   "ActiveFrag%noat"
      Type:
         int_array

      Description:
         Map between normal list of atoms and symmetry sets.

      Shape:
         [nr of atoms]

   "ActiveFrag%nogr"
      Type:
         int

      Description:
         The number of symmetry operators. NB, for the special cases
         of infinite symmetries, only the operators corresponding to
         finite elements are counted. Therefore, ATOM has nogr=1 (only
         the unit operator); C(LIN) has nogr=1, D(LIN) has nogr=2

   "ActiveFrag%norb"
      Type:
         int_array

      Description:
         Number of orbitals for the various irreps.

      Shape:
         [nsym]

   "ActiveFrag%notyps"
      Type:
         int_array

      Description:
         For each set of symmetry equivalent atoms, the atom type to
         which the set belongs.

      Shape:
         [nsetat]

   "ActiveFrag%npeq"
      Type:
         int

      Description:
         The number of symmetry unique pairs of atoms.

   "ActiveFrag%nqbas"
      Type:
         int_array

      Description:
         Basis set: n values (main quantum number) of function sets.

      Shape:
         [nbset]

   "ActiveFrag%nqcor"
      Type:
         int_array

      Description:
         Core functions set: n values (main quantum number) of
         function sets.

      Shape:
         [ncset]

   "ActiveFrag%nqfit"
      Type:
         int_array

      Description:
         Fit functions set: n values (main quantum number) of function
         sets.

      Shape:
         [nfset]

   "ActiveFrag%nr of atoms"
      Type:
         int

      Description:
         The total number of atoms.

   "ActiveFrag%nr of atomtypes"
      Type:
         int

      Description:
         The number of atom types in the fragment.

   "ActiveFrag%nratst"
      Type:
         int_array

      Description:
         Number of atoms in each set of symmetry equivalent atoms.

      Shape:
         [nsetat]

   "ActiveFrag%nrcorb"
      Type:
         int_array

      Description:
         Number of core orbitals...?

      Shape:
         [4, ntyp]

   "ActiveFrag%nrcset"
      Type:
         int_array

      Description:
         Some core information...?

   "ActiveFrag%nrorb"
      Type:
         int_array

      Description:
         Number number of orbitals per the various relativistic
         irreps.

      Shape:
         [nrsym]

   "ActiveFrag%nrsym"
      Type:
         int

      Description:
         Number of double group irreps.

   "ActiveFrag%nsetat"
      Type:
         int

      Description:
         Number of sets of symmetry equivalent atoms.

   "ActiveFrag%nsfos"
      Type:
         int

      Description:
         STO-fit: total no. of fully symmetric (a1) fit functions.

   "ActiveFrag%nspin"
      Type:
         int

      Description:
         nspin used in this fragment.

   "ActiveFrag%nsym"
      Type:
         int

      Description:
         Number of irreps.

   "ActiveFrag%ntyp"
      Type:
         int

      Description:
         The number atom types in the fragment

   "ActiveFrag%numcom"
      Type:
         int_array

      Description:
         STO-fit: no's of functions in atomic fit a1-comb's.

      Shape:
         [na1cof]

   "ActiveFrag%numFrag"
      Type:
         int

      Description:
         Number of times this fragment is used.

   "ActiveFrag%Pmat_AO"
      Type:
         float_array

      Description:
         ?

   "ActiveFrag%Pmat_AO_beta"
      Type:
         float_array

      Description:
         ?

   "ActiveFrag%Smat_AO"
      Type:
         float_array

      Description:
         ?

   "ActiveFrag%symlab"
      Type:
         lchar_string_array

      Description:
         Labels of the irreps.

      Shape:
         [nsym]

   "ActiveFrag%symlabr"
      Type:
         lchar_string_array

      Description:
         Labels of the double group irreps.

      Shape:
         [nrsym]

   "ActiveFrag%usebasis"
      Type:
         bool

      Description:
         FDE (frozen density embedding). ?

   "ActiveFrag%xyz"
      Type:
         float_array

      Description:
         Coordinates of the atoms in the fragment... same as
         initialCoordinates?

      Shape:
         [3, nr of atoms]


ActiveFrag*
-----------

KF Section: ActiveFrag*
   **Content:** ?

   "ActiveFrag*%Bas-I_A *"
      Type:
         float_array

      Description:
         Spin-orbit data.

   "ActiveFrag*%Bas-R_A *"
      Type:
         float_array

      Description:
         Spin-orbit data.

   "ActiveFrag*%Eigen-Bas_A"
      Type:
         float_array

      Description:
         MO expansion coefficients in the BAS representation for all
         nmo_A orbitals (in unrestricted case for spin A). The
         coefficients run over all BAS functions indicated by npart.

      Shape:
         [nbas, nmo_A]

   "ActiveFrag*%Eigen-Bas_B"
      Type:
         float_array

      Description:
         Unrestricted case: same as 'Eigen-Bas_A', but for spin B.

      Shape:
         [nbas, nmo_A]

   "ActiveFrag*%eps_A"
      Type:
         float_array

      Description:
         The orbital energies for the nmo_A orbitals (in unrestricted
         case for spin A). When they result from a ZORA calculations,
         the non-scaled values are stored on file, see qscal how to
         scale.

      Shape:
         [nmo_A]

   "ActiveFrag*%eps_B"
      Type:
         float_array

      Description:
         Unrestricted case: same as 'eps_A', but for spin B.

   "ActiveFrag*%escale_A *"
      Type:
         float_array

      Description:
         Spin-orbit data.

   "ActiveFrag*%froc"
      Type:
         float_array

      Description:
         The occupation numbers of the MOs in the irrep.

      Shape:
         [nmo_A]

   "ActiveFrag*%froc_A"
      Type:
         float_array

      Description:
         The occupation numbers of the MOs in the irrep (in
         unrestricted case for spin A).

      Shape:
         [nmo_A]

   "ActiveFrag*%froc_B"
      Type:
         float_array

      Description:
         Unrestricted case: the occupation numbers of the MOs in the
         irrep, for spin B

      Shape:
         [nmo_A]

   "ActiveFrag*%frocr_A *"
      Type:
         float_array

      Description:
         Spin-orbit data.

   "ActiveFrag*%nbas"
      Type:
         int

      Description:
         Number of primitive STOs in this symmetry group.

   "ActiveFrag*%nmo_A"
      Type:
         int

      Description:
         Number of alpha molecular orbitals in this symmetry group (in
         unrestricted case for spin A).

   "ActiveFrag*%nmo_B"
      Type:
         int

      Description:
         Unrestricted case: number of beta molecular orbitals in this
         symmetry group. Should be equal to nmo_A.

   "ActiveFrag*%npart"
      Type:
         int_array

      Description:
         A list of indices of the BAS functions that are used in this
         irrep.

      Shape:
         [nbas]

   "ActiveFrag*%qscal_A"
      Type:
         float_array

      Description:
         Used only for ZORA. Scaled eps is (eps/(1+qscal)).

      Shape:
         [nmo_A]

   "ActiveFrag*%qscal_B"
      Type:
         float_array

      Description:
         Unrestricted case: same as 'qscal_A', but for spin B.

      Shape:
         [nmo_A]

   "ActiveFrag*%qscalr_A *"
      Type:
         float_array

      Description:
         Spin-orbit data.


All excitations
---------------

KF Section: All excitations
   **Content:** Section related to all excitations.

   "All excitations%All Sing-Sing excitations"
      Type:
         float_array

      Description:
         Singlet-Singlet excitation energies.

      Unit:
         hartree

      Shape:
         [nr Sing-Sing excitations]

   "All excitations%All Sing-Trip excitations"
      Type:
         float_array

      Description:
         Singlet-Triplet excitation energies.

      Unit:
         hartree

      Shape:
         [nr Sing-Trip excitations]

   "All excitations%All Spin-Polar excitations"
      Type:
         float_array

      Description:
         Spin-orbit coupled spin-polarized excitation energies

      Unit:
         hartree

      Shape:
         [nr excitations]

   "All excitations%All Spin-Restr excitations"
      Type:
         float_array

      Description:
         Spin-orbit coupled spin-restricted excitation energies

      Unit:
         hartree

      Shape:
         [nr excitations]

   "All excitations%ES DIP"
      Type:
         float_array

      Description:
         Unrelaxed approximate singlet excited state dipole moments.

      Unit:
         bohr

      Shape:
         [3, nr Sing-Sing including deg]

   "All excitations%ESES OSC"
      Type:
         float_array

      Description:
         Unrelaxed approximate oscillator strengths between singlet
         excited states.

      Unit:
      Shape:
         [nr Sing-Sing including deg, nr Sing-Sing including deg]

   "All excitations%ESES TDM"
      Type:
         float_array

      Description:
         Unrelaxed approximate transition dipole moments between
         singlet excited states.

      Unit:
         bohr

      Shape:
         [3, nr Sing-Sing including deg, nr Sing-Sing including deg]

   "All excitations%ET DIP"
      Type:
         float_array

      Description:
         Unrelaxed approximate triplet excited state dipole moments.

      Unit:
         bohr

      Shape:
         [3, nr Sing-Trip including deg]

   "All excitations%ETET OSC"
      Type:
         float_array

      Description:
         Unrelaxed approximate oscillator strengths between triplet
         excited states.

      Unit:
      Shape:
         [nr Sing-Trip including deg, nr Sing-Trip including deg]

   "All excitations%ETET TDM"
      Type:
         float_array

      Description:
         Unrelaxed approximate transition dipole moments between
         triplet excited states.

      Unit:
         bohr

      Shape:
         [3, nr Sing-Trip including deg, nr Sing-Trip including deg]

   "All excitations%GSES TDM"
      Type:
         float_array

      Description:
         Transition dipole moments between singlet ground state and
         singlet excited state.

      Unit:
         bohr

      Shape:
         [3, nr Sing-Sing including deg]

   "All excitations%nr excitations"
      Type:
         int

      Description:
         Number of excitations.

   "All excitations%nr excitations including deg"
      Type:
         int

      Description:
         Number of excitations including subspecies in case of
         multidimensional irreps.

   "All excitations%nr Sing-Sing excitations"
      Type:
         int

      Description:
         Number of Singlet-Singlet excitations.

   "All excitations%nr Sing-Sing including deg"
      Type:
         int

      Description:
         Number of Singlet-Singlet excitations including subspecies in
         case of multidimensional irreps.

   "All excitations%nr Sing-Trip excitations"
      Type:
         int

      Description:
         Number of Singlet-Triplet excitations.

   "All excitations%nr Sing-Trip including deg"
      Type:
         int

      Description:
         Number of Singlet-Triplet excitations including subspecies in
         case of multidimensional irreps.

   "All excitations%Spin-Polar ES DIP"
      Type:
         float_array

      Description:
         Unrelaxed approximate excited state dipole moments. Spin-
         orbit coupled spin-polarized calculation.

      Unit:
         bohr

      Shape:
         [3, nr excitations including deg]

   "All excitations%Spin-Polar ESES OSC"
      Type:
         float_array

      Description:
         Unrelaxed approximate oscillator strengths between excited
         states. Spin-orbit coupled spin-polarized calculation.

      Unit:
      Shape:
         [nr excitations including deg, nr excitations including deg]

   "All excitations%Spin-Polar ESES TDM"
      Type:
         float_array

      Description:
         Unrelaxed approximate transition dipole moments between
         excited states. Real and imaginary part. Spin-orbit coupled
         spin-polarized calculation.

      Unit:
         bohr

      Shape:
         [3, 2, nr excitations including deg, nr excitations including
         deg]

   "All excitations%Spin-Restr ES DIP"
      Type:
         float_array

      Description:
         Unrelaxed approximate excited state dipole moments. Spin-
         orbit coupled spin-restricted calculation.

      Unit:
         bohr

      Shape:
         [3, nr excitations including deg]

   "All excitations%Spin-Restr ESES OSC"
      Type:
         float_array

      Description:
         Unrelaxed approximate oscillator strengths between excited
         states. Spin-orbit coupled spin-restricted calculation.

      Unit:
      Shape:
         [nr excitations including deg, nr excitations including deg]

   "All excitations%Spin-Restr ESES TDM"
      Type:
         float_array

      Description:
         Unrelaxed approximate transition dipole moments between
         excited states. Real and imaginary part. Spin-orbit coupled
         spin-restricted calculation.

      Unit:
         bohr

      Shape:
         [3, 2, nr excitations including deg, nr excitations including
         deg]

   "All excitations%SS energy order index"
      Type:
         int_array

      Description:
         Energy order index array Singlet-Singlet excitations.

      Shape:
         [nr Sing-Sing excitations]

   "All excitations%ST energy order index"
      Type:
         int_array

      Description:
         Energy order index array Singlet-Triplet excitations.

      Shape:
         [nr Sing-Trip excitations]


All excitations *
-----------------

KF Section: All excitations *
   **Content:** Section related to all excitations for a given
   localization.

   "All excitations *%All Sing-Sing excitations"
      Type:
         float_array

      Description:
         Singlet-Singlet excitation energies.

      Unit:
         hartree

      Shape:
         [nr Sing-Sing excitations]

   "All excitations *%All Sing-Trip excitations"
      Type:
         float_array

      Description:
         Singlet-Triplet excitation energies.

      Unit:
         hartree

      Shape:
         [nr Sing-Trip excitations]

   "All excitations *%All Spin-Polar excitations"
      Type:
         float_array

      Description:
         Spin-orbit coupled spin-polarized excitation energies

      Unit:
         hartree

      Shape:
         [nr excitations]

   "All excitations *%All Spin-Restr excitations"
      Type:
         float_array

      Description:
         Spin-orbit coupled spin-restricted excitation energies

      Unit:
         hartree

      Shape:
         [nr excitations]

   "All excitations *%ES DIP"
      Type:
         float_array

      Description:
         Unrelaxed approximate singlet excited state dipole moments.

      Unit:
         bohr

      Shape:
         [3, nr Sing-Sing including deg]

   "All excitations *%ESES OSC"
      Type:
         float_array

      Description:
         Unrelaxed approximate oscillator strengths between singlet
         excited states.

      Unit:
      Shape:
         [nr Sing-Sing including deg, nr Sing-Sing including deg]

   "All excitations *%ESES TDM"
      Type:
         float_array

      Description:
         Unrelaxed approximate transition dipole moments between
         singlet excited states.

      Unit:
         bohr

      Shape:
         [3, nr Sing-Sing including deg, nr Sing-Sing including deg]

   "All excitations *%ET DIP"
      Type:
         float_array

      Description:
         Unrelaxed approximate triplet excited state dipole moments.

      Unit:
         bohr

      Shape:
         [3, nr Sing-Trip including deg]

   "All excitations *%ETET OSC"
      Type:
         float_array

      Description:
         Unrelaxed approximate oscillator strengths between triplet
         excited states.

      Unit:
      Shape:
         [nr Sing-Trip including deg, nr Sing-Trip including deg]

   "All excitations *%ETET TDM"
      Type:
         float_array

      Description:
         Unrelaxed approximate transition dipole moments between
         triplet excited states.

      Unit:
         bohr

      Shape:
         [3, nr Sing-Trip including deg, nr Sing-Trip including deg]

   "All excitations *%GSES TDM"
      Type:
         float_array

      Description:
         Transition dipole moments between singlet ground state and
         singlet excited state.

      Unit:
         bohr

      Shape:
         [3, nr Sing-Sing including deg]

   "All excitations *%nr excitations"
      Type:
         int

      Description:
         Number of excitations.

   "All excitations *%nr excitations including deg"
      Type:
         int

      Description:
         Number of excitations including subspecies in case of
         multidimensional irreps.

   "All excitations *%nr Sing-Sing excitations"
      Type:
         int

      Description:
         Number of Singlet-Singlet excitations.

   "All excitations *%nr Sing-Sing including deg"
      Type:
         int

      Description:
         Number of Singlet-Singlet excitations including subspecies in
         case of multidimensional irreps.

   "All excitations *%nr Sing-Trip excitations"
      Type:
         int

      Description:
         Number of Singlet-Triplet excitations.

   "All excitations *%nr Sing-Trip including deg"
      Type:
         int

      Description:
         Number of Singlet-Triplet excitations including subspecies in
         case of multidimensional irreps.

   "All excitations *%Spin-Polar ES DIP"
      Type:
         float_array

      Description:
         Unrelaxed approximate excited state dipole moments. Spin-
         orbit coupled spin-polarized calculation.

      Unit:
         bohr

      Shape:
         [3, nr excitations including deg]

   "All excitations *%Spin-Polar ESES OSC"
      Type:
         float_array

      Description:
         Unrelaxed approximate oscillator strengths between excited
         states. Spin-orbit coupled spin-polarized calculation.

      Unit:
      Shape:
         [nr excitations including deg, nr excitations including deg]

   "All excitations *%Spin-Polar ESES TDM"
      Type:
         float_array

      Description:
         Unrelaxed approximate transition dipole moments between
         excited states. Real and imaginary part. Spin-orbit coupled
         spin-polarized calculation.

      Unit:
         bohr

      Shape:
         [3, 2, nr excitations including deg, nr excitations including
         deg]

   "All excitations *%Spin-Restr ES DIP"
      Type:
         float_array

      Description:
         Unrelaxed approximate excited state dipole moments. Spin-
         orbit coupled spin-restricted calculation.

      Unit:
         bohr

      Shape:
         [3, nr excitations including deg]

   "All excitations *%Spin-Restr ESES OSC"
      Type:
         float_array

      Description:
         Unrelaxed approximate oscillator strengths between excited
         states. Spin-orbit coupled spin-restricted calculation.

      Unit:
      Shape:
         [nr excitations including deg, nr excitations including deg]

   "All excitations *%Spin-Restr ESES TDM"
      Type:
         float_array

      Description:
         Unrelaxed approximate transition dipole moments between
         excited states. Real and imaginary part. Spin-orbit coupled
         spin-restricted calculation.

      Unit:
         bohr

      Shape:
         [3, 2, nr excitations including deg, nr excitations including
         deg]

   "All excitations *%SS energy order index"
      Type:
         int_array

      Description:
         Energy order index array Singlet-Singlet excitations.

      Shape:
         [nr Sing-Sing excitations]

   "All excitations *%ST energy order index"
      Type:
         int_array

      Description:
         Energy order index array Singlet-Triplet excitations.

      Shape:
         [nr Sing-Trip excitations]


AMSResults
----------

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

   "AMSResults%AAT_Transpose"
      Type:
         float_array

      Description:
         VCD atomic axial tensors (AATs).

      Shape:
         [3, 3, Molecule%nAtoms]

   "AMSResults%Bonds"
      Type:
         subsection

      Description:
         Bond info

   "AMSResults%Bonds.Atoms"
      Type:
         archived_int_array

      Description:
         ?

   "AMSResults%Bonds.CellShifts"
      Type:
         archived_int_array

      Description:
         ?

   "AMSResults%Bonds.description"
      Type:
         string

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

   "AMSResults%Bonds.hasCellShifts"
      Type:
         bool

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

   "AMSResults%Bonds.Index"
      Type:
         archived_int_array

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

   "AMSResults%Bonds.nLattVec"
      Type:
         int

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

   "AMSResults%Bonds.Orders"
      Type:
         archived_float_array

      Description:
         The bond orders.

   "AMSResults%BulkModulus"
      Type:
         float

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

      Unit:
         hartree/bohr^3

   "AMSResults%Charges"
      Type:
         float_array

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

      Unit:
         e

      Shape:
         [Molecule%nAtoms]

   "AMSResults%DipoleGradients"
      Type:
         float_array

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

      Shape:
         [3, 3, Molecule%nAtoms]

   "AMSResults%DipoleMoment"
      Type:
         float_array

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

      Unit:
         e*bohr

      Shape:
         [3]

   "AMSResults%DipQuadPolarizability"
      Type:
         float_array

      Description:
         Electric dipole-quadrupole polarizability. Element order
         [X,Y,Z] [XX,XY,XZ,YX,YY,YZ,ZX,ZY,ZZ].

      Unit:
         a.u.

      Shape:
         [3, 9]

   "AMSResults%DipQuadPolarizabilityDerivs"
      Type:
         float_array

      Description:
         (Cartesian or symmetry-adapted) Nuclear derivative electric
         dipole-quadrupole polarizability. Element order [X,Y,Z]
         [XX,XY,XZ,YX,YY,YZ,ZX,ZY,ZZ].

      Unit:
         a.u.

      Shape:
         [3, 9, :]

   "AMSResults%DipQuadPolarizabilityDerivsImag"
      Type:
         float_array

      Description:
         (Cartesian or symmetry-adapted) Nuclear derivative imaginary
         part electric dipole-quadrupole polarizability. Element order
         [X,Y,Z] [XX,XY,XZ,YX,YY,YZ,ZX,ZY,ZZ].

      Unit:
         a.u.

      Shape:
         [3, 9, :]

   "AMSResults%DipQuadPolarizabilityImag"
      Type:
         float_array

      Description:
         Imaginary part electric dipole-quadrupole polarizability.
         Element order [X,Y,Z] [XX,XY,XZ,YX,YY,YZ,ZX,ZY,ZZ].

      Unit:
         a.u.

      Shape:
         [3, 9]

   "AMSResults%ElasticTensor"
      Type:
         float_array

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

      Unit:
         hartree/bohr^nLatticeVectors

      Shape:
         [:, :]

   "AMSResults%Energy"
      Type:
         float

      Description:
         The energy computed by the engine.

      Unit:
         hartree

   "AMSResults%fractionalOccupation"
      Type:
         bool

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

   "AMSResults%Gradients"
      Type:
         float_array

      Description:
         The nuclear gradients.

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "AMSResults%GSESDerivs"
      Type:
         float_array

      Description:
         Thermally averaged ground-to-excited state electronic
         transition properties?

      Shape:
         [:, 3*Molecule%nAtoms]

   "AMSResults%GSESEnergies"
      Type:
         float_array

      Description:
         Thermally averaged ground-to-excited state electronic
         transition properties?

      Shape:
         [:]

   "AMSResults%GSESProperties"
      Type:
         float_array

      Description:
         Thermally averaged ground-to-excited state electronic
         transition properties?

      Shape:
         [:]

   "AMSResults%Hessian"
      Type:
         float_array

      Description:
         The Hessian matrix

      Unit:
         hartree/bohr^2

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

   "AMSResults%HOMOEnergy"
      Type:
         float_array

      Description:
         Molecular Orbital Info: energy of the HOMO.

      Unit:
         hartree

      Shape:
         [nSpin]

   "AMSResults%HOMOIndex"
      Type:
         int_array

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

      Shape:
         [nSpin]

   "AMSResults%HOMOLUMOGap"
      Type:
         float_array

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

      Unit:
         hartree

      Shape:
         [nSpin]

   "AMSResults%LUMOEnergy"
      Type:
         float_array

      Description:
         Molecular Orbital Info: energy of the LUMO.

      Unit:
         hartree

      Shape:
         [nSpin]

   "AMSResults%LUMOIndex"
      Type:
         int_array

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

      Shape:
         [nSpin]

   "AMSResults%Molecules"
      Type:
         subsection

      Description:
         Molecules

   "AMSResults%Molecules.AtCount"
      Type:
         archived_int_array

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

   "AMSResults%Molecules.Atoms"
      Type:
         archived_int_array

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

   "AMSResults%Molecules.Count"
      Type:
         archived_int_array

      Description:
         Mol count per formula.

   "AMSResults%Molecules.Formulas"
      Type:
         string

      Description:
         Summary: unique molecule formulas

   "AMSResults%Molecules.Index"
      Type:
         archived_int_array

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

   "AMSResults%Molecules.Type"
      Type:
         archived_int_array

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

   "AMSResults%nOrbitals"
      Type:
         int

      Description:
         Molecular Orbital Info: number of orbitals.

   "AMSResults%nSpin"
      Type:
         int

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

   "AMSResults%OpticalRotation"
      Type:
         float_array

      Description:
         Optical rotation.

      Unit:
         a.u.

      Shape:
         [9]

   "AMSResults%OpticalRotationDerivs"
      Type:
         float_array

      Description:
         (Cartesian or symmetry-adapted) Nuclear derivative optical
         rotation.

      Unit:
         a.u.

      Shape:
         [9, :]

   "AMSResults%OpticalRotationDerivsImag"
      Type:
         float_array

      Description:
         (Cartesian or symmetry-adapted) Nuclear derivative imaginary
         part optical rotation.

      Unit:
         a.u.

      Shape:
         [9, :]

   "AMSResults%OpticalRotationImag"
      Type:
         float_array

      Description:
         Imaginary part optical rotation.

      Unit:
         a.u.

      Shape:
         [9]

   "AMSResults%orbitalEnergies"
      Type:
         float_array

      Description:
         Molecular Orbital Info: the orbital energies.

      Unit:
         hartree

      Shape:
         [nOrbitals, nSpin]

   "AMSResults%orbitalOccupations"
      Type:
         float_array

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

      Shape:
         [nOrbitals, nSpin]

   "AMSResults%PESPointCharacter"
      Type:
         string

      Description:
         The character of a PES point.

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

   "AMSResults%PoissonRatio"
      Type:
         float

      Description:
         The Poisson ratio

   "AMSResults%Polarizability"
      Type:
         float_array

      Description:
         (electric dipole-dipole) Polarizability. Elements order:
         [XX,XY,YY,XZ,YZ,ZZ].

      Unit:
         a.u.

      Shape:
         [6]

   "AMSResults%PolarizabilityDerivs"
      Type:
         float_array

      Description:
         (Cartesian or symmetry-adapted) Nuclear derivative (electric
         dipole-dipole) polarizability. Elements order:
         [XX,XY,YY,XZ,YZ,ZZ].

      Unit:
         a.u.

      Shape:
         [6, :]

   "AMSResults%PolarizabilityDerivsImag"
      Type:
         float_array

      Description:
         (Cartesian or symmetry-adapted) Nuclear derivative imaginary
         part (electric dipole-dipole) polarizability. Elements order:
         [XX,XY,YY,XZ,YZ,ZZ].

      Unit:
         a.u.

      Shape:
         [6, :]

   "AMSResults%PolarizabilityImag"
      Type:
         float_array

      Description:
         Imaginary part (electric dipole-dipole) polarizability.
         Elements order: [XX,XY,YY,XZ,YZ,ZZ].

      Unit:
         a.u.

      Shape:
         [6]

   "AMSResults%ShearModulus"
      Type:
         float

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

      Unit:
         hartree/bohr^3

   "AMSResults%SmallestHOMOLUMOGap"
      Type:
         float

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

      Unit:
         hartree

   "AMSResults%StressTensor"
      Type:
         float_array

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

      Unit:
         hartree/bohr^nLatticeVectors

      Shape:
         [:, :]

   "AMSResults%YoungModulus"
      Type:
         float

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

      Unit:
         hartree/bohr^3


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

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

   "AngularBoost%boost"
      Type:
         bool_array

      Description:
         Whether to use a booster grid per atom.


AOMatrices
----------

KF Section: AOMatrices
   **Content:** Some matrices on AO


AORESPONSE
----------

KF Section: AORESPONSE
   **Content:** Results of AOResponse calculation


aoresponse_data
---------------

KF Section: aoresponse_data
   **Content:** Technical AOresponse data


atens
-----

KF Section: atens
   **Content:** Data for spin-orbit unrestricted calculation of ESR
   A-tensor


Atyp*
-----

KF Section: Atyp*
   **Content:** The core (and possibly also valence) radial density
   and potential of one particular atom type. The radial densities and
   potentials may be represented as simple tables - a sequence of
   values for r, the distance to the nucleus, and the corresponding
   density or potential - or as a piecewise expansion in Chebyshev
   polynomials over a sequence of intervals (r1,r2). The core density
   and potential have been constructed from the Frozen Core orbitals,
   which are defined in the section Core.

   "Atyp*%ccheb core"
      Type:
         float_array

      Description:
         Coefficients of the Chebyshev expansion for the core. All
         coefficients, for all intervals, are stored contiguously in
         one linear array. The parts pertaining to a particular
         interval are determined by using the arrays ncheb.

   "Atyp*%ccheb val"
      Type:
         float_array

      Description:
         Coefficients of the Chebyshev expansion for the valence. All
         coefficients, for all intervals, are stored contiguously in
         one linear array. The parts pertaining to a particular
         interval are determined by using the arrays ncheb.

   "Atyp*%core den"
      Type:
         float_array

      Description:
         The core density on the radial grid

      Shape:
         [nrad]

   "Atyp*%core den ext"
      Type:
         float_array

      Description:
         The core density on the radial grid calculated with Dirac
         interpolated on standard grid

      Shape:
         [nrad]

   "Atyp*%core pot"
      Type:
         float_array

      Description:
         The core Coulomb potential on the radial grid (including a
         nuclear term -Qcore/r).

      Shape:
         [nrad]

   "Atyp*%core pot ext"
      Type:
         float_array

      Description:
         The core Coulomb potential on the radial grid (including a
         nuclear term -Qcore/r) calculated with Dirac interpolated on
         standard grid

      Shape:
         [nrad]

   "Atyp*%core totpot ext"
      Type:
         float_array

      Description:
         Total KS potential calculated with Dirac interpolated on
         standard grid.

      Shape:
         [nrad]

   "Atyp*%ncheb core"
      Type:
         int_array

      Description:
         Number of expansion coefficients for each interval (core).

      Shape:
         [nrint core]

   "Atyp*%ncheb val"
      Type:
         int_array

      Description:
         Number of Chebyshev expansion coefficients for each interval.

      Shape:
         [nrint val]

   "Atyp*%nrad"
      Type:
         int

      Description:
         Number of points used in the direct tabular representation of
         the atomic densities and potentials.

   "Atyp*%nrad12"
      Type:
         int

      Description:
         equals nrad

   "Atyp*%nrint core"
      Type:
         int

      Description:
         Number of intervals for piecewise expansion of the core
         density in Chebyshev polynomials.

   "Atyp*%nrint val"
      Type:
         int

      Description:
         Number of intervals for piecewise expansion of the valence
         density in Chebyshev polynomials.

   "Atyp*%qcore"
      Type:
         float

      Description:
         The number of electrons contained in the core density.

   "Atyp*%qval"
      Type:
         float

      Description:
         The number of electrons contained in the valence density.

   "Atyp*%rfac"
      Type:
         float

      Description:
         The multiplication factor of the radial grid.

   "Atyp*%rmin"
      Type:
         float

      Description:
         The first r-value of the table: the radial grid is defined by
         a first value (rmin), a constant multiplication factor
         defining rk+1 w.r.t. rk (rfac, see next), and the total nr of
         points (nrad).

   "Atyp*%rup core"
      Type:
         float_array

      Description:
         Upper bounds of the intervals (core). The lower bound of the
         first interval is zero.

      Shape:
         [nrint core]

   "Atyp*%rup val"
      Type:
         float_array

      Description:
         Upper bounds of the intervals. The lower bound of the first
         interval is zero.

      Shape:
         [nrint val]

   "Atyp*%rx core"
      Type:
         float

      Description:
         Maximum r-value for which the core density is non-negligible.

   "Atyp*%rx val"
      Type:
         float

      Description:
         Maximum r-value for which the valence density is non-
         negligible.

   "Atyp*%valence den"
      Type:
         float_array

      Description:
         The valence density on the radial grid.

      Shape:
         [nrad]

   "Atyp*%valence pot"
      Type:
         float_array

      Description:
         The valence Coulomb potential on the radial grid (including a
         nuclear term -Qval/r).

      Shape:
         [nrad]


Basis
-----

KF Section: Basis
   **Content:** Description of the (valence) basis set.

   "Basis%alf"
      Type:
         float_array

      Description:
         Exponential decay factors of the nbos Cartesian STO basis
         functions.

      Shape:
         [nbos]

   "Basis%alfbas"
      Type:
         float_array

      Description:
         The exponential decay parameters of the STO functions in the
         basis set.

      Shape:
         [nbset]

   "Basis%basnrm"
      Type:
         float_array

      Description:
         Normalization coefficients for the basis sets.

      Shape:
         [nbset]

   "Basis%bnorm"
      Type:
         float_array

      Description:
         Normalization factors for the nbos Cartesian STO basis
         functions.

      Shape:
         [nbos]

   "Basis%kr"
      Type:
         int_array

      Description:
         Powers of r of the nbos Cartesian STO basis functions.

      Shape:
         [nbos]

   "Basis%kx"
      Type:
         int_array

      Description:
         Powers of x of the nbos Cartesian STO basis functions.

      Shape:
         [nbos]

   "Basis%ky"
      Type:
         int_array

      Description:
         Powers of y of the nbos Cartesian STO basis functions.

      Shape:
         [nbos]

   "Basis%kz"
      Type:
         int_array

      Description:
         Powers of z of the nbos Cartesian STO basis functions.

      Shape:
         [nbos]

   "Basis%lorde"
      Type:
         int_array

      Description:
         Maximum of the angular momentum quantum number (l) for all
         STO basis and fit functions corresponding to that atom type.

      Shape:
         [Geometry%nr of atomtypes]

   "Basis%lqbas"
      Type:
         int_array

      Description:
         Angular momentum quantum number of each basis set. The
         current implementation of ADF supports only s, p, d, and f
         basis functions, so the allowed lqbas values are 0, 1, 2, and
         3.

      Shape:
         [nbset]

   "Basis%naos"
      Type:
         int

      Description:
         The total number of basis functions, counting all Cartesian
         polynomials and all copies of the functions on the atoms of
         the pertaining atom type.

   "Basis%nbaspt"
      Type:
         int_array

      Description:
         Cumulative number of basis sets (see nbset variable, for
         'set'), on a per atom type basis.

   "Basis%nbos"
      Type:
         int

      Description:
         The total number of Cartesian basis functions, not counting
         the copies of the functions on the different atoms of the
         atom type: the functions are defined per atom type and are
         (for nbos) counted only once. Essentially, this means
         counting all functions with distinct characteristics (apart
         from their geometrical center.

   "Basis%nbptr"
      Type:
         int_array

      Description:
         Index array of the nbos functions, where the entries are the
         cumulative numbers of functions.

   "Basis%nbset"
      Type:
         int

      Description:
         The total number of basis 'sets', where a 'set' here means a
         Cartesian function set (3 for a p-type function, 6 for a
         d-type function, and so on),

   "Basis%norde"
      Type:
         int_array

      Description:
         Maximum of the main quantum number for all STO basis and fit
         functions corresponding to that atom type.

      Shape:
         [Geometry%nr of atomtypes]

   "Basis%nprta"
      Type:
         int_array

      Description:
         nprta(i) contains number of Cartesian basis function i in an
         ordering in which all Cartesian core orthogonalization
         functions precede all Cartesian valence functions.

      Shape:
         [naos]

   "Basis%nqbas"
      Type:
         int_array

      Description:
         Main quantum number of each basis set. A 4p function has main
         quantum number 4.

      Shape:
         [nbset]


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

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

   "BeckeGridConfig%angLOrder"
      Type:
         int_array

      Description:
         ?.

      Shape:
         [:]

   "BeckeGridConfig%beckeMapParams"
      Type:
         float_array

      Description:
         Mapping parameter per atom.

      Shape:
         [nAtoms]

   "BeckeGridConfig%includeRadialWeights"
      Type:
         bool

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

   "BeckeGridConfig%isSymmetryUnique"
      Type:
         bool_array

      Description:
         Is an atom symmetry unique?

      Shape:
         [nAtoms]

   "BeckeGridConfig%minimumRadius"
      Type:
         float

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

   "BeckeGridConfig%mpvPartitionCheckSpheres"
      Type:
         bool

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

   "BeckeGridConfig%nAtoms"
      Type:
         int

      Description:
         Number of atoms.

   "BeckeGridConfig%nRadPoints"
      Type:
         int_array

      Description:
         Number of radial points per atom.

      Shape:
         [nAtoms]

   "BeckeGridConfig%oper"
      Type:
         float_array

      Description:
         Point group part of the symmetry operators.

      Shape:
         [3, 3, :]

   "BeckeGridConfig%partitionFunThresh"
      Type:
         float

      Description:
         Threshold for the partition function.

   "BeckeGridConfig%qAtoms"
      Type:
         float_array

      Description:
         Atomic number per atom.

      Shape:
         [nAtoms]

   "BeckeGridConfig%quality"
      Type:
         string_fixed_length

      Description:
         Quality used.

   "BeckeGridConfig%transl"
      Type:
         float_array

      Description:
         Translational part of the symmetry operators.

      Shape:
         [3, :]

   "BeckeGridConfig%vectors"
      Type:
         float_array

      Description:
         Lattice vectors

      Unit:
         bohr

   "BeckeGridConfig%xyzAtoms"
      Type:
         float_array

      Description:
         Atom coordinates.

      Unit:
         bohr

      Shape:
         [3, nAtoms]


ConstrainedDFT
--------------

KF Section: ConstrainedDFT
   **Content:** Constrained DFT data.


ConstructPotential
------------------

KF Section: ConstructPotential
   **Content:** Data related to FDE potential reconstruction.


ConstructPotential_FunctionSet
------------------------------

KF Section: ConstructPotential_FunctionSet
   **Content:** Data related to FDE potential reconstruction.


Core
----

KF Section: Core
   **Content:** Description of the auxiliary core functions and core
   orthogonalization functions.

   "Core%alfcor"
      Type:
         float_array

      Description:
         Alpha values (the exponent in the Slater type-function) for
         the auxiliary core functions set.

      Shape:
         [ncset]

   "Core%ccor"
      Type:
         float_array

      Description:
         All core coefficients, which expresses the core orbitals in
         the auxiliary core functions.

   "Core%cmat"
      Type:
         float_array

      Description:
         Overlap matrix between Cartesian core orbitals and Cartesian
         basis functions. In the list of Cartesian basis functions all
         Cartesian core orthogonalization functions precede all
         Cartesian valence basis functions (see array Basis%nprta).

      Shape:
         [ncos, Basis%naos]

   "Core%cornrm"
      Type:
         float_array

      Description:
         Normalization factors for the auxiliary core functions.

      Shape:
         [ncset]

   "Core%idfcor"
      Type:
         int

      Description:
         Integer that indicates whether there are d- and/or f-orbitals
         in the core. 1=yes, 0=no.

   "Core%kcos"
      Type:
         int

      Description:
         Total number of spherical harmonics core orthogonalization
         functions, counting 1 d-orbital as 5 functions, and 1
         f-orbital as 7 functions.

   "Core%kinetic_energy"
      Type:
         float

      Description:
         Kinetic energy of the core orbitals.

   "Core%lqcor"
      Type:
         int_array

      Description:
         Angular momentum quantum numbers (l-value) for the auxiliary
         core functions set.

      Shape:
         [ncset]

   "Core%nccpt"
      Type:
         int_array

      Description:
         Index array. 1 + cumulative number of Cartesian core
         orthogonalization functions.

      Shape:
         [Geometry%ntyp+1]

   "Core%ncorpt"
      Type:
         int_array

      Description:
         Index array. 1 + cumulative number of auxiliary core
         functions set.

      Shape:
         [Geometry%ntyp+1]

   "Core%ncos"
      Type:
         int

      Description:
         Total number of Cartesian core orthogonalization functions.

   "Core%ncptr"
      Type:
         int_array

      Description:
         Index array. 1 + cumulative number of Cartesian auxiliary
         core functions.

      Shape:
         [Geometry%ntyp+1]

   "Core%ncset"
      Type:
         int

      Description:
         The total number of auxiliary core functions set.

   "Core%nd"
      Type:
         int

      Description:
         Total number of d-type auxiliary core functions set.

   "Core%ndd"
      Type:
         int

      Description:
         Equals nd

   "Core%ndfun"
      Type:
         int_array

      Description:
         Array of indices of d-orbital Cartesian core
         orthogonalization functions (the last of the Cartesian subset
         of size 6) in an ordering in which all Cartesian core
         orthogonalization functions precede all Cartesian valence
         functions (see array Basis%nprta). Equals Size ndd+1. Last
         element is 0.

   "Core%ndorb"
      Type:
         int_array

      Description:
         Array of indices of d-orbital Cartesian core
         orthogonalization functions (the first of the Cartesian
         subset of size 6) in an ordering in which all Cartesian core
         orthogonalization functions precede all Cartesian valence
         functions (see array Basis%nprta). Size nd+1. Last element is
         0.

   "Core%nf"
      Type:
         int

      Description:
         Total number of f-type auxiliary core functions set.

   "Core%nff"
      Type:
         int

      Description:
         Equals nf

   "Core%nffun"
      Type:
         int_array

      Description:
         Array of indices of f-orbital Cartesian core
         orthogonalization functions (the last of the Cartesian subset
         of size 10) in an ordering in which all Cartesian core
         orthogonalization functions precede all Cartesian valence
         functions (see array Basis%nprta). Size nff+1. Last element
         is 0.

   "Core%nforb"
      Type:
         int_array

      Description:
         Array of indices of f-orbital Cartesian core
         orthogonalization functions (the first of the Cartesian
         subset of size 10) in an ordering in which all Cartesian core
         orthogonalization functions precede all Cartesian valence
         functions (see array Basis%nprta). Size nf+1. Last element is
         0.

   "Core%npos"
      Type:
         int_array

      Description:
         Index for each atom where core data can be found on TAPE12
         file created with Dirac.

      Shape:
         [Geometry%nnuc]

   "Core%nqcor"
      Type:
         int_array

      Description:
         Main quantum numbers (n-value) for the auxiliary core
         functions set.

      Shape:
         [ncset]

   "Core%nrcorb"
      Type:
         int_array

      Description:
         The number of frozen core orbitals per l-value and atom type.

      Shape:
         [4, Geometry%ntyp]

   "Core%nrcset"
      Type:
         int_array

      Description:
         The number of auxiliary core functions set per l-value and
         atom type.

      Shape:
         [4, Geometry%ntyp]

   "Core%s"
      Type:
         float_array

      Description:
         Overlap matrix between spherical harmonics core orbitals and
         spherical harmonics core orthogonalization functions.

      Shape:
         [kcos, kcos]


COSMO
-----

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

   "COSMO%Area"
      Type:
         float

      Description:
         COSMO cavity surface area.

      Unit:
         bohr^2

   "COSMO%Atom Coordinates"
      Type:
         float_array

      Description:
         Atom coordinates.

      Unit:
         angstrom

      Shape:
         [3, Number of Atoms]

   "COSMO%Atom COSMO Radii"
      Type:
         float_array

      Description:
         Atom COSMO radii.

      Unit:
         bohr

      Shape:
         [Number of Atoms]

   "COSMO%Atom Type"
      Type:
         lchar_string_array

      Description:
         Atom type names.

      Shape:
         [Number of Atoms]

   "COSMO%Bond Energy"
      Type:
         float

      Description:
         Bond energy (including COSMO).

      Unit:
         hartree

   "COSMO%Gas Phase Bond Energy"
      Type:
         float

      Description:
         Gas phase bond energy

      Unit:
         hartree

   "COSMO%HBC angles"
      Type:
         float_array

      Description:
         Angles between the position vector and the eigenvector.

      Shape:
         [Number of HBCs]

   "COSMO%HBC Atom"
      Type:
         int_array

      Description:
         Atom associated with hydrogen bond center.

      Shape:
         [Number of HBCs]

   "COSMO%HBC Coordinates"
      Type:
         float_array

      Description:
         hydrogen bond center coordinates.

      Shape:
         [Number of HBCs, 3]

   "COSMO%HBC Rcut"
      Type:
         float_array

      Description:
         Cut off distance of the hydrogen bonding center.

      Shape:
         [Number of HBCs]

   "COSMO%Number of Atoms"
      Type:
         int

      Description:
         Number of atoms.

   "COSMO%Number of HBCs"
      Type:
         int

      Description:
         Number of hydrogen bond centers.

   "COSMO%Number of Segments"
      Type:
         int

      Description:
         Number of segments (number of COSMO surface points).

   "COSMO%Segment Area"
      Type:
         float_array

      Description:
         COSMO surface point area.

      Unit:
         angstrom^2

      Shape:
         [Number of Segments]

   "COSMO%Segment Atom"
      Type:
         int_array

      Description:
         Atom associated with COSMO surface point.

      Shape:
         [Number of Segments]

   "COSMO%Segment Charge"
      Type:
         float_array

      Description:
         COSMO surface point charge.

      Unit:
         e

      Shape:
         [Number of Segments]

   "COSMO%Segment Charge Density"
      Type:
         float_array

      Description:
         COSMO surface point charge density.

      Unit:
         e/angstrom^2

      Shape:
         [Number of Segments]

   "COSMO%Segment Coordinates"
      Type:
         float_array

      Description:
         COSMO surface point coordinates.

      Unit:
         bohr

      Shape:
         [Number of Segments, 3]

   "COSMO%Segment Potential"
      Type:
         float_array

      Description:
         COSMO surface point solute potential (angstrom length scale).

      Shape:
         [Number of Segments]

   "COSMO%Volume"
      Type:
         float

      Description:
         COSMO cavity volume.

      Unit:
         bohr^3


Critical Points
---------------

KF Section: Critical Points
   **Content:** Data related to AIM critial points.


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

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

   "CriticalPoints%Atom association"
      Type:
         int_array

      Description:
         Atom associated with each CP.

   "CriticalPoints%Atoms Bonded at CP"
      Type:
         int_array

      Description:
         Atoms bonded at the CP.

   "CriticalPoints%Atoms Bonded with CP"
      Type:
         int_array

      Description:
         Atoms bonded WITH CP.

   "CriticalPoints%Atoms in Cage"
      Type:
         int_array

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

   "CriticalPoints%Atoms in Rings"
      Type:
         int_array

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

   "CriticalPoints%Bond length"
      Type:
         float_array

      Description:
         ?

   "CriticalPoints%Energy components"
      Type:
         float_array

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

   "CriticalPoints%GLDDQME"
      Type:
         float_array

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

   "CriticalPoints%Grid change"
      Type:
         bool

      Description:
         Does the grid change for the AIM analysis?

   "CriticalPoints%Info warning vector"
      Type:
         int_array

      Description:
         Info status of every Critical Point.

   "CriticalPoints%Inhomogeneity"
      Type:
         float_array

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

   "CriticalPoints%New grid spacing"
      Type:
         float

      Description:
         Grid spacing used for the AIM analysis.

   "CriticalPoints%Number of Bond CP"
      Type:
         int

      Description:
         Bond Attractors.

   "CriticalPoints%Number of Cage CP"
      Type:
         int

      Description:
         Cage Attractors.

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

      Description:
         Non-Nuclear Attractors.

   "CriticalPoints%Number of Nuclear CP"
      Type:
         int

      Description:
         Nuclear Attractors.

   "CriticalPoints%Number of Ring CP"
      Type:
         int

      Description:
         Ring Attractors.

   "CriticalPoints%Poincare-Hopf relationship"
      Type:
         bool

      Description:
         Poincare-Hopf relationship

   "CriticalPoints%Type of CP"
      Type:
         int_array

      Description:
         Type of every CP.


CSMRSP
------

KF Section: CSMRSP
   **Content:** COSMO response data.


CurrentMatrix
-------------

KF Section: CurrentMatrix
   **Content:** Current response data.


DIMQM
-----

KF Section: DIMQM
   **Content:** Data related to the DIM/QM procedure.


Dipole velocity matrix
----------------------

KF Section: Dipole velocity matrix
   **Content:** Dipole velocity matrix.


EgoData
-------

KF Section: EgoData
   **Content:** Data for the EGO (excited states gradients) procedure.


Elec multipole ints OCCOCC
--------------------------

KF Section: Elec multipole ints OCCOCC
   **Content:** Data for XES.


Elec multipole ints OCCVIR
--------------------------

KF Section: Elec multipole ints OCCVIR
   **Content:** Data for XAS.


ElstatEmbed
-----------

KF Section: ElstatEmbed
   **Content:** The electrostatic embedding (i.e. point charges,
   electric field, ...) used in the ADF calculation.

   "ElstatEmbed%eeAttachTo"
      Type:
         int_array

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

   "ElstatEmbed%eeChargeWidth"
      Type:
         float

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

   "ElstatEmbed%eeEField"
      Type:
         float_array

      Description:
         The external homogeneous electric field.

      Unit:
         hartree/(e*bohr)

      Shape:
         [3]

   "ElstatEmbed%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]

   "ElstatEmbed%eeMulti"
      Type:
         float_array

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

      Unit:
         a.u.

      Shape:
         [eeNZlm, eeNMulti]

   "ElstatEmbed%eeNLatticeVectors"
      Type:
         int

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

   "ElstatEmbed%eeNMulti"
      Type:
         int

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

   "ElstatEmbed%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).

   "ElstatEmbed%eeUseChargeBroadening"
      Type:
         bool

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

   "ElstatEmbed%eeXYZ"
      Type:
         float_array

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

      Unit:
         bohr

      Shape:
         [3, eeNMulti]


Energy
------

KF Section: Energy
   **Content:** Energy terms related to energy decomposition analysis.

   "Energy%Bond Energy"
      Type:
         float

      Description:
         Total bonding energy, same as the 'SCF Bond Energy' variable.

      Unit:
         hartree

   "Energy%CCSD energy"
      Type:
         float

      Description:
         CCSD energy.

      Unit:
         hartree

   "Energy%Corr. due to Orthogonalization"
      Type:
         float

      Description:
         For analysis purposes, the concept of 'orthogonalized
         fragments' has been introduced and the bonding energy is
         split in a part that describes the difference between the
         sum-of-fragments situation and the orthogonalized-fragments
         density at the one hand, and the SCF relaxation (from the
         orthogonalized fragments density) at the other. Both terms
         contain a first order fit correction term. The result of
         adding the two parts is not identical to computing the total
         bonding energy directly and applying the first order
         correction to that approach. The difference is given by this
         term, which therefore corrects for the additional second
         order fit errors caused by using the orthogonalized fragments
         split-up.

      Unit:
         hartree

   "Energy%Dispersion Energy"
      Type:
         float

      Description:
         Dispersion energy.

      Unit:
         hartree

   "Energy%Ebond due to Efield"
      Type:
         float

      Description:
         Bond energy term due to any homogeneous electric field.

      Unit:
         hartree

   "Energy%Electrostatic Energy"
      Type:
         float

      Description:
         Electrostatic Energy.

      Unit:
         hartree

   "Energy%Electrostatic Interaction"
      Type:
         float

      Description:
         The electrostatic interaction energy including any first
         order fit correction (if computed from the fit density).

      Unit:
         hartree

   "Energy%Elstat FitCorrection"
      Type:
         float

      Description:
         The first-order correction to the electrostatic interaction
         term (putting the fragments together, without any relaxation
         of Pauli orthogonalization), for the error in the Coulomb
         energy due to the fit incompleteness.

      Unit:
         hartree

   "Energy%Elstat Interaction"
      Type:
         float

      Description:
         Elstat interaction.

      Unit:
         hartree

   "Energy%Energy wrt atomic create runs"
      Type:
         float

      Description:
         (excited state) Bond Energy with respect to atomic create
         runs.

      Unit:
         hartree

   "Energy%ET1_Bond Energy"
      Type:
         float

      Description:
         Total bonding energy for state 1 in FO-CDFT electron
         transfer.

      Unit:
         hartree

   "Energy%Excited State Bond Energy"
      Type:
         float

      Description:
         Excited State Bond Energy.

      Unit:
         hartree

   "Energy%HF Exen Ort"
      Type:
         float

      Description:
         HF exchange energy using orthonormalized orbitals.

      Unit:
         hartree

   "Energy%HF Exen SCF"
      Type:
         float

      Description:
         HF exchange energy using SCF orbitals.

      Unit:
         hartree

   "Energy%HF SO Exen SCF"
      Type:
         float

      Description:
         HF exchange energy using SCF orbitals related to spin-orbit
         coupling.

      Unit:
         hartree

   "Energy%HF SOU Exen SCF"
      Type:
         float

      Description:
         HF exchange energy using SCF orbitals related to open shell
         spin-orbit coupling.

      Unit:
         hartree

   "Energy%Hybrid Exen Ort"
      Type:
         float

      Description:
         HF exchange part hybrid exchange energy using orthonormalized
         orbitals.

      Unit:
         hartree

   "Energy%Hybrid Exen SCF"
      Type:
         float

      Description:
         HF exchange part hybrid exchange energy using SCF orbitals.

      Unit:
         hartree

   "Energy%Hybrid SO Exen SCF"
      Type:
         float

      Description:
         HF exchange part hybrid exchange energy using SCF orbitals
         related to spin-orbit coupling.

      Unit:
         hartree

   "Energy%Hybrid SOU Exen SCF"
      Type:
         float

      Description:
         HF exchange part hybrid exchange energy using SCF orbitals
         related to open shell spin-orbit coupling.

      Unit:
         hartree

   "Energy%Kinetic Energy"
      Type:
         float

      Description:
         Kinetic energy part of bonding energy.

      Unit:
         hartree

   "Energy%MP2 energy"
      Type:
         float

      Description:
         MP2 energy.

      Unit:
         hartree

   "Energy%Orb.Int. *"
      Type:
         float

      Description:
         * stands for one of the irreps of the point group symmetry.
           The value gives the orbital interaction (SCF relaxation)
           term for that symmetry representation.

      Unit:
         hartree

   "Energy%Orb.Int. Efield"
      Type:
         float

      Description:
         The contribution to the SCF relaxation energy (orbital
         interactions) due to any electric field.

      Unit:
         hartree

   "Energy%Orb.Int. FitCorrection"
      Type:
         float

      Description:
         The first-order correction to the electrostatic interaction
         term in the SCF relaxation energy (Orbital Interactions), for
         the error in the Coulomb energy due to the fit
         incompleteness. This term is not printed (anymore)
         separately, but incorporated in the symmetry-specific
         interaction terms.

      Unit:
         hartree

   "Energy%Orb.Int. Total"
      Type:
         float

      Description:
         The total orbital interaction energy.

      Unit:
         hartree

   "Energy%Orb.Int. TSCorrection (LDA)"
      Type:
         float

      Description:
         The difference between the representation-specific orbital
         interaction terms added, and a straightforward computation of
         the SCF relaxation energy is the result of the neglect of
         higher order terms in the Taylor expansion that underlies the
         ‘Transition State’ method. This difference, therefore,
         corrects exactly this neglect. It is not printed separately
         anymore in the output, but incorporated in (distributed over)
         the representation-specific orbital interaction terms. LDA
         part.

      Unit:
         hartree

   "Energy%Orb.Int. TSCorrection (NL)"
      Type:
         float

      Description:
         Similar as Orb.Int. TSCorrection (LDA), but then for GGA
         part.

      Unit:
         hartree

   "Energy%Pauli Coulomb"
      Type:
         float

      Description:
         Coulomb energy term in the Pauli exchange interaction energy.

      Unit:
         hartree

   "Energy%Pauli Efield"
      Type:
         float

      Description:
         The contribution to the Pauli interaction energy due to any
         electric field.

      Unit:
         hartree

   "Energy%Pauli FitCorrection"
      Type:
         float

      Description:
         The first-order correction to the Pauli exchange interaction
         term, for the error in the Coulomb energy due to the fit
         incompleteness. This correction term is not printed in the
         output file but included in the Pauli interaction term.

      Unit:
         hartree

   "Energy%Pauli Kinetic"
      Type:
         float

      Description:
         Kinetic energy term in the Pauli exchange interaction energy.

      Unit:
         hartree

   "Energy%Pauli Kinetic+Coulomb"
      Type:
         float

      Description:
         Sum of the kinetic and Coulomb terms in the Pauli exchange
         interaction energy.

      Unit:
         hartree

   "Energy%Pauli Total"
      Type:
         float

      Description:
         The Pauli exchange (orbital orthogonalization) interaction
         energy.

      Unit:
         hartree

   "Energy%Pauli TS Correction (LDA)"
      Type:
         float

      Description:
         Correction to the 'Transition State' method to compute terms
         in the bonding energy, in this case the Pauli exchange energy
         term. The Pauli TS Correction is not separately printed in
         the standard output file, but included in the Pauli
         interaction term.

      Unit:
         hartree

   "Energy%post-SCF Orb.Int. Correlation"
      Type:
         float

      Description:
         post-SCF orbital interaction Correlation energy.

      Unit:
         hartree

   "Energy%post-SCF Orb.Int. Exchange"
      Type:
         float

      Description:
         post-SCF orbital interaction Exchange energy.

      Unit:
         hartree

   "Energy%post-SCF Pauli Correlation"
      Type:
         float

      Description:
         post-SCF Pauli Correlation energy.

      Unit:
         hartree

   "Energy%post-SCF Pauli Exchange"
      Type:
         float

      Description:
         post-SCF Pauli Exchange energy.

      Unit:
         hartree

   "Energy%RPA energy"
      Type:
         float

      Description:
         RPA energy.

      Unit:
         hartree

   "Energy%SCF Bond Energy"
      Type:
         float

      Description:
         Total bonding energy.

      Unit:
         hartree

   "Energy%Solvation Energy (cd)"
      Type:
         float

      Description:
         COSMO Solvation Energy (cd).

      Unit:
         hartree

   "Energy%Solvation Energy (el)"
      Type:
         float

      Description:
         COSMO Solvation Energy (el).

      Unit:
         hartree

   "Energy%Solvation Energy (Gcds)"
      Type:
         float

      Description:
         SM12 Solvation Energy (Gcds).

      Unit:
         hartree

   "Energy%Solvation Energy (Gp)"
      Type:
         float

      Description:
         SM12 Solvation Energy (Gp).

      Unit:
         hartree

   "Energy%Steric Total"
      Type:
         float

      Description:
         The total steric interaction energy, consisting of the
         electrostatic and the Pauli interactions.

      Unit:
         hartree

   "Energy%SumFragmentsSCF FitCorrection"
      Type:
         float

      Description:
         The 'true' first order fit correction for the complete
         bonding energy, resulting from a direct calculation that
         takes the sum-of-fragments as starting point and the SCF as
         final situation, without the intermediate step of
         orthogonalized fragments.

      Unit:
         hartree

   "Energy%Total BE without XC"
      Type:
         float

      Description:
         Total bonding energy without XC energy.

      Unit:
         hartree

   "Energy%Total BE without XC and Disp"
      Type:
         float

      Description:
         Total bonding energy without XC energy and without Dispersion
         energy.

      Unit:
         hartree

   "Energy%XC energies"
      Type:
         float_array

      Description:
         exchange-correlation energies of various charge densities:
         first index: 1=exchange term, 2=correlation term second
         index: 1=lda tern, 2=gga term third index: 1=energy of
         fragments (summed over fragments), 2=energy of sum-of-
         fragments density, 3=energy of orthogonalized fragments,
         4=SCF.

      Unit:
         hartree

      Shape:
         [2, 2, 4]

   "Energy%XC Energy"
      Type:
         float

      Description:
         XC energy

      Unit:
         hartree

   "Energy%XC SOU spin-polarization energy"
      Type:
         float_array

      Description:
         part of XC energy contributions in case of open shell spin-
         orbit coupling.

      Unit:
         hartree

      Shape:
         [2, 2]


ETS
---

KF Section: ETS
   **Content:** Data used for the energy decomposition scheme (EDA),
   mostly related to core orbitals. ETS is the Extended Transition
   State method.


Excitations SD *
----------------

KF Section: Excitations SD *
   **Content:** Spinflip-Down excitations for a given irrep.

   "Excitations SD *%B Vectors *"
      Type:
         float_array

      Description:
         Similar as F Vectors, but the basis can be different.

      Shape:
         [nr of densities]

   "Excitations SD *%coef_Trans #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Transition density fit coefficients in case of STOFIT.

   "Excitations SD *%contr #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Large contributions excited state vector expressed in single-
         orbital transitions.

      Shape:
         [nr of contributions #{ExcitationNumber}]

   "Excitations SD *%contr index #{ExcitationNumber}"
      Type:
         int_array

      Description:
         Indices of the occupied and virtual orbital (spinor) of the
         single-orbital transition for which the excited state vector
         has large contributions.

      Shape:
         [nr of contributions #{ExcitationNumber}, :]

   "Excitations SD *%contr irep index #{ExcitationNumber}"
      Type:
         int_array

      Description:
         Symmetry indices of the occupied and virtual orbital (spinor)
         of the single-orbital transition for which the excited state
         vector has large contributions.

      Shape:
         [nr of contributions #{ExcitationNumber}, :]

   "Excitations SD *%contr spin #{ExcitationNumber}"
      Type:
         int_array

      Description:
         Integer related to spin symmetry of contribution.

      Shape:
         [nr of contributions #{ExcitationNumber}, 2]

   "Excitations SD *%contr transdip #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Contribution to transition dipole moment.

      Shape:
         [3, nr of contributions #{ExcitationNumber}]

   "Excitations SD *%coupling transformation"
      Type:
         float_array

      Description:
         Eigenvectors of the electronic coupling matrix.

      Shape:
         [nr of excenergies, nr of excenergies]

   "Excitations SD *%ct_at_pl #{ExcitationNumber}"
      Type:
         float

      Description:
         Charge transfer descriptor CT_AT: an atomic distance
         criterion is used, based on Plasser, Lischka, et al. A larger
         value means more charge transfer character.

   "Excitations SD *%ct_pl #{ExcitationNumber}"
      Type:
         float

      Description:
         Charge transfer descriptor CT: fragment based, based on
         Plasser, Lischka, et al. A larger value means more charge
         transfer character.

   "Excitations SD *%CV2DFT excenergies"
      Type:
         float_array

      Description:
         CV(2)-DFT excitation energies.

      Shape:
         [nr of excenergies]

   "Excitations SD *%Degeneracy"
      Type:
         int_array

      Description:
         MCD related data related to degeneracy of excited states.

      Shape:
         [nr of excenergies]

   "Excitations SD *%eigenvector #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Excited state eigenvector expressed in single-orbital
         transitions.

   "Excitations SD *%electronic couplings"
      Type:
         float_array

      Description:
         Electronic couplings calculated localized excitation
         energies.

      Shape:
         [nr of excenergies, nr of excenergies]

   "Excitations SD *%excenergies"
      Type:
         float_array

      Description:
         Excitation energies.

      Unit:
         hartree

      Shape:
         [nr of excenergies]

   "Excitations SD *%Exctyp *"
      Type:
         int_array

      Description:
         Excited state type vector expressed in symmetry adapted
         single-orbital transitions.

      Shape:
         [nr of densities]

   "Excitations SD *%F Vectors *"
      Type:
         float_array

      Description:
         Excited state eigenvector expressed in symmetry adapted
         single-orbital transitions.

      Shape:
         [nr of densities]

   "Excitations SD *%gradient #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Excited state gradients (input order).

      Shape:
         [3, Molecule%nAtoms]

   "Excitations SD *%Gradients_CART #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Excited state gradients (internal order).

      Shape:
         [3, Molecule%nAtoms]

   "Excitations SD *%index in all localized"
      Type:
         int_array

      Description:
         Index array for one type of localized excitations in list of
         all localized excitations with the same irrep.

      Shape:
         [nr of excenergies]

   "Excitations SD *%lambda_pt #{ExcitationNumber}"
      Type:
         float

      Description:
         Charge-transfer diagnostic overlap quantity LAMBDA, based on
         Peach, Tozer, et al. A smaller value means more charge
         transfer character.

   "Excitations SD *%left eigenvector #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Excited state eigenvector (X-Y) expressed in single-orbital
         transitions.

   "Excitations SD *%magnetic trans dip"
      Type:
         float_array

      Description:
         Magnetic transition dipole moment.

      Shape:
         [3, nr of excenergies]

   "Excitations SD *%nr of contributions #{ExcitationNumber}"
      Type:
         int

      Description:
         Number of large contributions excited state vector expressed
         in single-orbital transitions.

   "Excitations SD *%nr of densities"
      Type:
         int

      Description:
         Number of single-orbital transitions.

   "Excitations SD *%nr of excenergies"
      Type:
         int

      Description:
         Number of calculated excitation energies.

   "Excitations SD *%nr of NTOs #{ExcitationNumber}"
      Type:
         int

      Description:
         Number of large contributions excited state vector expressed
         in NTO transitions.

   "Excitations SD *%NTO #{NTOindex} occ #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Occupied natural transition orbital (NTO) expressed in
         Cartesian basis functions (BAS). In case of spinor [Re
         alpha,Re beta,Im alpha,Im beta].

      Shape:
         [Basis%naos, :]

   "Excitations SD *%NTO #{NTOindex} virt #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Virtual natural transition orbital (NTO) expressed in
         Cartesian basis functions (BAS). In case of spinor [Re
         alpha,Re beta,Im alpha,Im beta].

      Shape:
         [Basis%naos, :]

   "Excitations SD *%NTO contr #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Large contributions excited state vector expressed in NTO
         transitions.

      Shape:
         [nr of NTOs #{ExcitationNumber}]

   "Excitations SD *%oscillator strengths"
      Type:
         float_array

      Description:
         Oscillator strengths for absorption on ground state to
         excited state.

      Unit:
      Shape:
         [nr of excenergies]

   "Excitations SD *%R-CVnDFT excenergies"
      Type:
         float_array

      Description:
         R-CV(n)-DFT excitation energies.

      Shape:
         [nr of excenergies]

   "Excitations SD *%rhe_pl #{ExcitationNumber}"
      Type:
         float

      Description:
         Charge-transfer descriptor R_HE: hole-electron distance based
         on Plasser, Lischka, et al.

   "Excitations SD *%rhe_pt #{ExcitationNumber}"
      Type:
         float

      Description:
         Charge-transfer descriptor R_HE: hole-electron distance based
         on Guido, Adamo, et al.

   "Excitations SD *%rotatory strengths"
      Type:
         float_array

      Description:
         Rotatory strengths.

      Shape:
         [nr of excenergies]

   "Excitations SD *%SCF-CVnDFT excenergies"
      Type:
         float_array

      Description:
         SCF-CV(n)-DFT excitation energies.

      Shape:
         [nr of excenergies]

   "Excitations SD *%transition dipole moments"
      Type:
         float_array

      Description:
         Transition dipole moment between ground state and excited
         state.

      Unit:
         bohr

      Shape:
         [3, nr of excenergies]

   "Excitations SD *%transition dipoles dip-vel"
      Type:
         float_array

      Description:
         Velocity formula used for calculated transition dipole moment
         between ground state and excited state.

      Shape:
         [3, nr of excenergies]

   "Excitations SD *%type of excitations"
      Type:
         string

      Description:
         Type of excitations specifying the spin multiplicity of the
         excitations.

   "Excitations SD *%unrelaxed dipole moments"
      Type:
         float_array

      Description:
         Unrelaxed dipole moments of the excited state.

      Shape:
         [3, nr of excenergies]


Excitations SO *
----------------

KF Section: Excitations SO *
   **Content:** Spin-orbit excitations for a given irrep

   "Excitations SO *%coef_Trans #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Transition density fit coefficients in case of STOFIT.

   "Excitations SO *%contr #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Large contributions excited state vector expressed in single-
         orbital transitions.

      Shape:
         [nr of contributions #{ExcitationNumber}]

   "Excitations SO *%contr index #{ExcitationNumber}"
      Type:
         int_array

      Description:
         Indices of the occupied and virtual orbital (spinor) of the
         single-orbital transition for which the excited state vector
         has large contributions.

      Shape:
         [nr of contributions #{ExcitationNumber}, :]

   "Excitations SO *%contr irep index #{ExcitationNumber}"
      Type:
         int_array

      Description:
         Symmetry indices of the occupied and virtual orbital (spinor)
         of the single-orbital transition for which the excited state
         vector has large contributions.

      Shape:
         [nr of contributions #{ExcitationNumber}, :]

   "Excitations SO *%contr slab #"
      Type:
         lchar_string_array

      Description:
         Spin symmetry label for each contribution. Size [nr of
         contributions #].

   "Excitations SO *%coupling transformation"
      Type:
         float_array

      Description:
         Eigenvectors of the electronic coupling matrix.

      Shape:
         [nr of excenergies, nr of excenergies]

   "Excitations SO *%ct_at_pl #{ExcitationNumber}"
      Type:
         float

      Description:
         Charge transfer descriptor CT_AT: an atomic distance
         criterion is used, based on Plasser, Lischka, et al. A larger
         value means more charge transfer character.

   "Excitations SO *%ct_pl #{ExcitationNumber}"
      Type:
         float

      Description:
         Charge transfer descriptor CT: fragment based, based on
         Plasser, Lischka, et al. A larger value means more charge
         transfer character.

   "Excitations SO *%CV2DFT excenergies"
      Type:
         float_array

      Description:
         CV(2)-DFT excitation energies.

      Shape:
         [nr of excenergies]

   "Excitations SO *%Degeneracy"
      Type:
         int_array

      Description:
         MCD related data related to degeneracy of excited states.

      Shape:
         [nr of excenergies]

   "Excitations SO *%eigenvectors Im"
      Type:
         float_array

      Description:
         Imag part of eigenvectors of Omega SO from a ROKS-TDA-SOC
         state interaction

   "Excitations SO *%eigenvectors Re"
      Type:
         float_array

      Description:
         Real part of eigenvectors of Omega SO from a ROKS-TDA-SOC
         state interaction

   "Excitations SO *%electronic couplings"
      Type:
         float_array

      Description:
         Electronic couplings calculated localized excitation
         energies.

      Shape:
         [nr of excenergies, nr of excenergies]

   "Excitations SO *%electronic couplings Im"
      Type:
         float_array

      Description:
         Imag part of electronic couplings between localized ROKS-TDA-
         SOC states

   "Excitations SO *%electronic couplings Re"
      Type:
         float_array

      Description:
         Real part of electronic couplings between localized ROKS-TDA-
         SOC states

   "Excitations SO *%excenergies"
      Type:
         float_array

      Description:
         Excitation energies.

      Unit:
         hartree

      Shape:
         [nr of excenergies]

   "Excitations SO *%gradient #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Excited state gradients (input order).

      Shape:
         [3, Molecule%nAtoms]

   "Excitations SO *%Gradients_CART #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Excited state gradients (internal order).

      Shape:
         [3, Molecule%nAtoms]

   "Excitations SO *%index in all localized"
      Type:
         int_array

      Description:
         Index array for one type of localized excitations in list of
         all localized excitations with the same irrep.

      Shape:
         [nr of excenergies]

   "Excitations SO *%index in all localized SO"
      Type:
         int_array

      Description:
         Index array for one type of localized excitations in list of
         all localized excitations with the same irrep.

   "Excitations SO *%lambda_pt #{ExcitationNumber}"
      Type:
         float

      Description:
         Charge-transfer diagnostic overlap quantity LAMBDA, based on
         Peach, Tozer, et al. A smaller value means more charge
         transfer character.

   "Excitations SO *%magnetic trans dip"
      Type:
         float_array

      Description:
         Magnetic transition dipole moment.

      Shape:
         [3, nr of excenergies]

   "Excitations SO *%nr of contributions #{ExcitationNumber}"
      Type:
         int

      Description:
         Number of large contributions excited state vector expressed
         in single-orbital transitions.

   "Excitations SO *%nr of densities"
      Type:
         int

      Description:
         Number of single-orbital transitions.

   "Excitations SO *%nr of excenergies"
      Type:
         int

      Description:
         Number of calculated excitation energies.

   "Excitations SO *%nr of NTOs #{ExcitationNumber}"
      Type:
         int

      Description:
         Number of large contributions excited state vector expressed
         in NTO transitions.

   "Excitations SO *%nr of scexcenergies"
      Type:
         int

      Description:
         Number of calculated spin-conserved excitation energies that
         take part in a ROKS-TDA-SOC state interaction.

   "Excitations SO *%nr of sfexcenergies"
      Type:
         int

      Description:
         Number of calculated spin-flip excitation energies that take
         part in a ROKS-TDA-SOC state interaction.

   "Excitations SO *%NTO #{NTOindex} occ #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Occupied natural transition orbital (NTO) expressed in
         Cartesian basis functions (BAS). In case of spinor [Re
         alpha,Re beta,Im alpha,Im beta].

      Shape:
         [Basis%naos, :]

   "Excitations SO *%NTO #{NTOindex} virt #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Virtual natural transition orbital (NTO) expressed in
         Cartesian basis functions (BAS). In case of spinor [Re
         alpha,Re beta,Im alpha,Im beta].

      Shape:
         [Basis%naos, :]

   "Excitations SO *%NTO contr #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Large contributions excited state vector expressed in NTO
         transitions.

      Shape:
         [nr of NTOs #{ExcitationNumber}]

   "Excitations SO *%oscillator strengths"
      Type:
         float_array

      Description:
         Oscillator strengths for absorption on ground state to
         excited state.

      Unit:
      Shape:
         [nr of excenergies]

   "Excitations SO *%overlap localized states Im"
      Type:
         float_array

      Description:
         Imag part of overlap between localized ROKS-TDA-SOC states

   "Excitations SO *%overlap localized states Re"
      Type:
         float_array

      Description:
         Real part of overlap between localized ROKS-TDA-SOC states

   "Excitations SO *%R-CVnDFT excenergies"
      Type:
         float_array

      Description:
         R-CV(n)-DFT excitation energies.

      Shape:
         [nr of excenergies]

   "Excitations SO *%rhe_pl #{ExcitationNumber}"
      Type:
         float

      Description:
         Charge-transfer descriptor R_HE: hole-electron distance based
         on Plasser, Lischka, et al.

   "Excitations SO *%rhe_pt #{ExcitationNumber}"
      Type:
         float

      Description:
         Charge-transfer descriptor R_HE: hole-electron distance based
         on Guido, Adamo, et al.

   "Excitations SO *%rotatory strengths"
      Type:
         float_array

      Description:
         Rotatory strengths.

      Shape:
         [nr of excenergies]

   "Excitations SO *%SCF-CVnDFT excenergies"
      Type:
         float_array

      Description:
         SCF-CV(n)-DFT excitation energies.

      Shape:
         [nr of excenergies]

   "Excitations SO *%SOmat-I"
      Type:
         float_array

      Description:
         Imaginary part spin-orbit matrix in case of perturbative
         inclusion of spin-orbit coupling. Packed matrix.

      Unit:
         hartree

   "Excitations SO *%SOmat-R"
      Type:
         float_array

      Description:
         Real part spin-orbit matrix in case of perturbative inclusion
         of spin-orbit coupling in the basis of solutions without
         spin-orbit coupling. On the diagonal the excitation energy
         without spin-orbit coupling is added. Packed matrix.

      Unit:
         hartree

   "Excitations SO *%symmetry label"
      Type:
         string

      Description:
         Double group symmetry label.

   "Excitations SO *%transition dipole moments"
      Type:
         float_array

      Description:
         Transition dipole moment between ground state and excited
         state.

      Unit:
         bohr

      Shape:
         [3, nr of excenergies]

   "Excitations SO *%transition dipoles dip-vel"
      Type:
         float_array

      Description:
         Velocity formula used for calculated transition dipole moment
         between ground state and excited state.

      Shape:
         [3, nr of excenergies]

   "Excitations SO *%type of excitations"
      Type:
         string

      Description:
         Type of excitations specifying the spin multiplicity of the
         excitations.


Excitations SS *
----------------

KF Section: Excitations SS *
   **Content:** Singlet-Singlet excitations for a given irrep.

   "Excitations SS *%B Vectors *"
      Type:
         float_array

      Description:
         Similar as F Vectors, but the basis can be different.

      Shape:
         [nr of densities]

   "Excitations SS *%coef_Trans #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Transition density fit coefficients in case of STOFIT.

   "Excitations SS *%contr #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Large contributions excited state vector expressed in single-
         orbital transitions.

      Shape:
         [nr of contributions #{ExcitationNumber}]

   "Excitations SS *%contr index #{ExcitationNumber}"
      Type:
         int_array

      Description:
         Indices of the occupied and virtual orbital (spinor) of the
         single-orbital transition for which the excited state vector
         has large contributions.

      Shape:
         [nr of contributions #{ExcitationNumber}, :]

   "Excitations SS *%contr irep index #{ExcitationNumber}"
      Type:
         int_array

      Description:
         Symmetry indices of the occupied and virtual orbital (spinor)
         of the single-orbital transition for which the excited state
         vector has large contributions.

      Shape:
         [nr of contributions #{ExcitationNumber}, :]

   "Excitations SS *%contr spin #{ExcitationNumber}"
      Type:
         int_array

      Description:
         Integer related to spin symmetry of contribution.

      Shape:
         [nr of contributions #{ExcitationNumber}, 2]

   "Excitations SS *%contr transdip #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Contribution to transition dipole moment.

      Shape:
         [3, nr of contributions #{ExcitationNumber}]

   "Excitations SS *%coupling transformation"
      Type:
         float_array

      Description:
         Eigenvectors of the electronic coupling matrix.

      Shape:
         [nr of excenergies, nr of excenergies]

   "Excitations SS *%ct_at_pl #{ExcitationNumber}"
      Type:
         float

      Description:
         Charge transfer descriptor CT_AT: an atomic distance
         criterion is used, based on Plasser, Lischka, et al. A larger
         value means more charge transfer character.

   "Excitations SS *%ct_pl #{ExcitationNumber}"
      Type:
         float

      Description:
         Charge transfer descriptor CT: fragment based, based on
         Plasser, Lischka, et al. A larger value means more charge
         transfer character.

   "Excitations SS *%CV2DFT excenergies"
      Type:
         float_array

      Description:
         CV(2)-DFT excitation energies.

      Shape:
         [nr of excenergies]

   "Excitations SS *%Degeneracy"
      Type:
         int_array

      Description:
         MCD related data related to degeneracy of excited states.

      Shape:
         [nr of excenergies]

   "Excitations SS *%eigenvector #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Excited state eigenvector expressed in single-orbital
         transitions.

   "Excitations SS *%electronic couplings"
      Type:
         float_array

      Description:
         Electronic couplings calculated localized excitation
         energies.

      Shape:
         [nr of excenergies, nr of excenergies]

   "Excitations SS *%excenergies"
      Type:
         float_array

      Description:
         Excitation energies.

      Unit:
         hartree

      Shape:
         [nr of excenergies]

   "Excitations SS *%Exctyp *"
      Type:
         int_array

      Description:
         Excited state type vector expressed in symmetry adapted
         single-orbital transitions.

      Shape:
         [nr of densities]

   "Excitations SS *%F Vectors *"
      Type:
         float_array

      Description:
         Excited state eigenvector expressed in symmetry adapted
         single-orbital transitions.

      Shape:
         [nr of densities]

   "Excitations SS *%gradient #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Excited state gradients (input order).

      Shape:
         [3, Molecule%nAtoms]

   "Excitations SS *%Gradients_CART #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Excited state gradients (internal order).

      Shape:
         [3, Molecule%nAtoms]

   "Excitations SS *%index in all localized"
      Type:
         int_array

      Description:
         Index array for one type of localized excitations in list of
         all localized excitations with the same irrep.

      Shape:
         [nr of excenergies]

   "Excitations SS *%lambda_pt #{ExcitationNumber}"
      Type:
         float

      Description:
         Charge-transfer diagnostic overlap quantity LAMBDA, based on
         Peach, Tozer, et al. A smaller value means more charge
         transfer character.

   "Excitations SS *%left eigenvector #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Excited state eigenvector (X-Y) expressed in single-orbital
         transitions.

   "Excitations SS *%magnetic trans dip"
      Type:
         float_array

      Description:
         Magnetic transition dipole moment.

      Shape:
         [3, nr of excenergies]

   "Excitations SS *%nr of contributions #{ExcitationNumber}"
      Type:
         int

      Description:
         Number of large contributions excited state vector expressed
         in single-orbital transitions.

   "Excitations SS *%nr of densities"
      Type:
         int

      Description:
         Number of single-orbital transitions.

   "Excitations SS *%nr of excenergies"
      Type:
         int

      Description:
         Number of calculated excitation energies.

   "Excitations SS *%nr of NTOs #{ExcitationNumber}"
      Type:
         int

      Description:
         Number of large contributions excited state vector expressed
         in NTO transitions.

   "Excitations SS *%NTO #{NTOindex} occ #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Occupied natural transition orbital (NTO) expressed in
         Cartesian basis functions (BAS). In case of spinor [Re
         alpha,Re beta,Im alpha,Im beta].

      Shape:
         [Basis%naos, :]

   "Excitations SS *%NTO #{NTOindex} virt #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Virtual natural transition orbital (NTO) expressed in
         Cartesian basis functions (BAS). In case of spinor [Re
         alpha,Re beta,Im alpha,Im beta].

      Shape:
         [Basis%naos, :]

   "Excitations SS *%NTO contr #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Large contributions excited state vector expressed in NTO
         transitions.

      Shape:
         [nr of NTOs #{ExcitationNumber}]

   "Excitations SS *%oscillator strengths"
      Type:
         float_array

      Description:
         Oscillator strengths for absorption on ground state to
         excited state.

      Unit:
      Shape:
         [nr of excenergies]

   "Excitations SS *%R-CVnDFT excenergies"
      Type:
         float_array

      Description:
         R-CV(n)-DFT excitation energies.

      Shape:
         [nr of excenergies]

   "Excitations SS *%rhe_pl #{ExcitationNumber}"
      Type:
         float

      Description:
         Charge-transfer descriptor R_HE: hole-electron distance based
         on Plasser, Lischka, et al.

   "Excitations SS *%rhe_pt #{ExcitationNumber}"
      Type:
         float

      Description:
         Charge-transfer descriptor R_HE: hole-electron distance based
         on Guido, Adamo, et al.

   "Excitations SS *%rotatory strengths"
      Type:
         float_array

      Description:
         Rotatory strengths.

      Shape:
         [nr of excenergies]

   "Excitations SS *%SCF-CVnDFT excenergies"
      Type:
         float_array

      Description:
         SCF-CV(n)-DFT excitation energies.

      Shape:
         [nr of excenergies]

   "Excitations SS *%transition dipole moments"
      Type:
         float_array

      Description:
         Transition dipole moment between ground state and excited
         state.

      Unit:
         bohr

      Shape:
         [3, nr of excenergies]

   "Excitations SS *%transition dipoles dip-vel"
      Type:
         float_array

      Description:
         Velocity formula used for calculated transition dipole moment
         between ground state and excited state.

      Shape:
         [3, nr of excenergies]

   "Excitations SS *%type of excitations"
      Type:
         string

      Description:
         Type of excitations specifying the spin multiplicity of the
         excitations.

   "Excitations SS *%unrelaxed dipole moments"
      Type:
         float_array

      Description:
         Unrelaxed dipole moments of the excited state.

      Shape:
         [3, nr of excenergies]


Excitations ST *
----------------

KF Section: Excitations ST *
   **Content:** Singlet-Triplet excitations for a given irrep.

   "Excitations ST *%B Vectors *"
      Type:
         float_array

      Description:
         Similar as F Vectors, but the basis can be different.

      Shape:
         [nr of densities]

   "Excitations ST *%coef_Trans #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Transition density fit coefficients in case of STOFIT.

   "Excitations ST *%contr #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Large contributions excited state vector expressed in single-
         orbital transitions.

      Shape:
         [nr of contributions #{ExcitationNumber}]

   "Excitations ST *%contr index #{ExcitationNumber}"
      Type:
         int_array

      Description:
         Indices of the occupied and virtual orbital (spinor) of the
         single-orbital transition for which the excited state vector
         has large contributions.

      Shape:
         [nr of contributions #{ExcitationNumber}, :]

   "Excitations ST *%contr irep index #{ExcitationNumber}"
      Type:
         int_array

      Description:
         Symmetry indices of the occupied and virtual orbital (spinor)
         of the single-orbital transition for which the excited state
         vector has large contributions.

      Shape:
         [nr of contributions #{ExcitationNumber}, :]

   "Excitations ST *%contr spin #{ExcitationNumber}"
      Type:
         int_array

      Description:
         Integer related to spin symmetry of contribution.

      Shape:
         [nr of contributions #{ExcitationNumber}, 2]

   "Excitations ST *%contr transdip #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Contribution to transition dipole moment.

      Shape:
         [3, nr of contributions #{ExcitationNumber}]

   "Excitations ST *%coupling transformation"
      Type:
         float_array

      Description:
         Eigenvectors of the electronic coupling matrix.

      Shape:
         [nr of excenergies, nr of excenergies]

   "Excitations ST *%ct_at_pl #{ExcitationNumber}"
      Type:
         float

      Description:
         Charge transfer descriptor CT_AT: an atomic distance
         criterion is used, based on Plasser, Lischka, et al. A larger
         value means more charge transfer character.

   "Excitations ST *%ct_pl #{ExcitationNumber}"
      Type:
         float

      Description:
         Charge transfer descriptor CT: fragment based, based on
         Plasser, Lischka, et al. A larger value means more charge
         transfer character.

   "Excitations ST *%CV2DFT excenergies"
      Type:
         float_array

      Description:
         CV(2)-DFT excitation energies.

      Shape:
         [nr of excenergies]

   "Excitations ST *%Degeneracy"
      Type:
         int_array

      Description:
         MCD related data related to degeneracy of excited states.

      Shape:
         [nr of excenergies]

   "Excitations ST *%eigenvector #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Excited state eigenvector expressed in single-orbital
         transitions.

   "Excitations ST *%electronic couplings"
      Type:
         float_array

      Description:
         Electronic couplings calculated localized excitation
         energies.

      Shape:
         [nr of excenergies, nr of excenergies]

   "Excitations ST *%excenergies"
      Type:
         float_array

      Description:
         Excitation energies.

      Unit:
         hartree

      Shape:
         [nr of excenergies]

   "Excitations ST *%Exctyp *"
      Type:
         int_array

      Description:
         Excited state type vector expressed in symmetry adapted
         single-orbital transitions.

      Shape:
         [nr of densities]

   "Excitations ST *%F Vectors *"
      Type:
         float_array

      Description:
         Excited state eigenvector expressed in symmetry adapted
         single-orbital transitions.

      Shape:
         [nr of densities]

   "Excitations ST *%gradient #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Excited state gradients (input order).

      Shape:
         [3, Molecule%nAtoms]

   "Excitations ST *%Gradients_CART #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Excited state gradients (internal order).

      Shape:
         [3, Molecule%nAtoms]

   "Excitations ST *%index in all localized"
      Type:
         int_array

      Description:
         Index array for one type of localized excitations in list of
         all localized excitations with the same irrep.

      Shape:
         [nr of excenergies]

   "Excitations ST *%lambda_pt #{ExcitationNumber}"
      Type:
         float

      Description:
         Charge-transfer diagnostic overlap quantity LAMBDA, based on
         Peach, Tozer, et al. A smaller value means more charge
         transfer character.

   "Excitations ST *%left eigenvector #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Excited state eigenvector (X-Y) expressed in single-orbital
         transitions.

   "Excitations ST *%magnetic trans dip"
      Type:
         float_array

      Description:
         Magnetic transition dipole moment.

      Shape:
         [3, nr of excenergies]

   "Excitations ST *%nr of contributions #{ExcitationNumber}"
      Type:
         int

      Description:
         Number of large contributions excited state vector expressed
         in single-orbital transitions.

   "Excitations ST *%nr of densities"
      Type:
         int

      Description:
         Number of single-orbital transitions.

   "Excitations ST *%nr of excenergies"
      Type:
         int

      Description:
         Number of calculated excitation energies.

   "Excitations ST *%nr of NTOs #{ExcitationNumber}"
      Type:
         int

      Description:
         Number of large contributions excited state vector expressed
         in NTO transitions.

   "Excitations ST *%NTO #{NTOindex} occ #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Occupied natural transition orbital (NTO) expressed in
         Cartesian basis functions (BAS). In case of spinor [Re
         alpha,Re beta,Im alpha,Im beta].

      Shape:
         [Basis%naos, :]

   "Excitations ST *%NTO #{NTOindex} virt #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Virtual natural transition orbital (NTO) expressed in
         Cartesian basis functions (BAS). In case of spinor [Re
         alpha,Re beta,Im alpha,Im beta].

      Shape:
         [Basis%naos, :]

   "Excitations ST *%NTO contr #{ExcitationNumber}"
      Type:
         float_array

      Description:
         Large contributions excited state vector expressed in NTO
         transitions.

      Shape:
         [nr of NTOs #{ExcitationNumber}]

   "Excitations ST *%oscillator strengths"
      Type:
         float_array

      Description:
         Oscillator strengths for absorption on ground state to
         excited state.

      Unit:
      Shape:
         [nr of excenergies]

   "Excitations ST *%R-CVnDFT excenergies"
      Type:
         float_array

      Description:
         R-CV(n)-DFT excitation energies.

      Shape:
         [nr of excenergies]

   "Excitations ST *%rhe_pl #{ExcitationNumber}"
      Type:
         float

      Description:
         Charge-transfer descriptor R_HE: hole-electron distance based
         on Plasser, Lischka, et al.

   "Excitations ST *%rhe_pt #{ExcitationNumber}"
      Type:
         float

      Description:
         Charge-transfer descriptor R_HE: hole-electron distance based
         on Guido, Adamo, et al.

   "Excitations ST *%rotatory strengths"
      Type:
         float_array

      Description:
         Rotatory strengths.

      Shape:
         [nr of excenergies]

   "Excitations ST *%SCF-CVnDFT excenergies"
      Type:
         float_array

      Description:
         SCF-CV(n)-DFT excitation energies.

      Shape:
         [nr of excenergies]

   "Excitations ST *%transition dipole moments"
      Type:
         float_array

      Description:
         Transition dipole moment between ground state and excited
         state.

      Unit:
         bohr

      Shape:
         [3, nr of excenergies]

   "Excitations ST *%transition dipoles dip-vel"
      Type:
         float_array

      Description:
         Velocity formula used for calculated transition dipole moment
         between ground state and excited state.

      Shape:
         [3, nr of excenergies]

   "Excitations ST *%type of excitations"
      Type:
         string

      Description:
         Type of excitations specifying the spin multiplicity of the
         excitations.

   "Excitations ST *%unrelaxed dipole moments"
      Type:
         float_array

      Description:
         Unrelaxed dipole moments of the excited state.

      Shape:
         [3, nr of excenergies]


FDE Energy
----------

KF Section: FDE Energy
   **Content:** FDE Related data.


FDEIntegrals
------------

KF Section: FDEIntegrals
   **Content:** FDE Related data.


Fit
---

KF Section: Fit
   **Content:** Fit functions data for the STO fit procedure.


FitCoefficients
---------------

KF Section: FitCoefficients
   **Content:** Fit coefficients for STO fit procedure


FitFit
------

KF Section: FitFit
   **Content:** Data for polTDDFT.


FQQM
----

KF Section: FQQM
   **Content:** Data related to QM/FQ

   "FQQM%chemical hardnesses"
      Type:
         float_array

      Description:
         ?

   "FQQM%electronegativities"
      Type:
         float_array

      Description:
         ?

   "FQQM%external xyz"
      Type:
         float_array

      Description:
         ?

   "FQQM%fqind"
      Type:
         float_array

      Description:
         ?

   "FQQM%fqind_r"
      Type:
         float_array

      Description:
         ?

   "FQQM%group names"
      Type:
         string

      Description:
         ?

   "FQQM%group num"
      Type:
         int_array

      Description:
         ?

   "FQQM%n atoms per mol"
      Type:
         int_array

      Description:
         ?

   "FQQM%n mol index"
      Type:
         int_array

      Description:
         ?

   "FQQM%name"
      Type:
         string

      Description:
         ?

   "FQQM%total charges"
      Type:
         float_array

      Description:
         ?

   "FQQM%type index"
      Type:
         int_array

      Description:
         ?

   "FQQM%type name"
      Type:
         string

      Description:
         ?


Fragdepend
----------

KF Section: Fragdepend
   **Content:** Information regarding almost linear dependent orbitals
   which are removed from fragments.


Fragments
---------

KF Section: Fragments
   **Content:** May contain variable Pmat_SumFrag written as packed
   reals.


Freq
----

KF Section: Freq
   **Content:** Internal ADF data concerning frequencies. Use
   AMSResults data.

   "Freq%DipoleDerivatives_RAW"
      Type:
         float_array

      Description:
         Internal ADF data concerning dipole derivatives. Use
         AMSResults data.


Freq Symmetry
-------------

KF Section: Freq Symmetry
   **Content:** Symmetry information for frequencies...?


Ftyp*
-----

KF Section: Ftyp*
   **Content:** Fragment type data.


General
-------

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

   "General%account"
      Type:
         string

      Description:
         Name of the account from the license

   "General%doublehybrid"
      Type:
         string

      Description:
         Double hybrid XC functional used in the calculation

   "General%electrons"
      Type:
         float

      Description:
         Number of (valence) electrons in the calculation. Note that
         this is not necessarily the same as what may consider,
         chemically, as the valence space. Rather, it equals the total
         number of electrons in the calculation minus the electrons in
         the frozen core orbitals

   "General%engine input"
      Type:
         string

      Description:
         The text input of the engine.

   "General%engine messages"
      Type:
         string

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

   "General%file-ident"
      Type:
         string

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

   "General%ggaen"
      Type:
         string

      Description:
         GGA density functional part for ENERGY

   "General%ggapot"
      Type:
         string

      Description:
         GGA potential used.

   "General%ggapotfd"
      Type:
         string

      Description:
         FDE GGA potential used in kinetic energy approximant

   "General%hybrid"
      Type:
         string

      Description:
         Hybrid XC functional used.

   "General%iopcor"
      Type:
         int

      Description:
         Deprecated.

   "General%iopnuc"
      Type:
         int

      Description:
         Nuclear model used. 1: point charge nucleus, 2: Uniform
         Sphere nucleus, 3: Gaussian nucleus model.

   "General%ioprel"
      Type:
         int

      Description:
         Integer code for relativistic option used. 0: non-
         relativistic, 1: scalar Pauli + sum of frozen core pot., 3:
         scalar ZORA + MAPA, 4: scalar ZORA + full pot. (not supported
         anymore), 5: scalar ZORA + APA (Band), 6: scalar X2C + MAPA,
         7: scalar X2C ZORA + MAPA, 11: spin-orbit Pauli + sum of
         frozen core pot., 13: spin-orbit ZORA + MAPA, 14: spin-orbit
         ZORA + full pot. (not supported anymore), 15: spin-orbit ZORA
         + APA (Band), 16: spin-orbit X2C + MAPA, 17: spin-orbit X2C
         ZORA + MAPA

   "General%isounr"
      Type:
         int

      Description:
         Integer code for how to treat the spin in the xc functional
         with spin-orbit coupling.

   "General%itnad"
      Type:
         int

      Description:
         FDE integer used in kinetic energy approximant

   "General%jobid"
      Type:
         int

      Description:
         Unique identifier for the job.

   "General%lcjcorr"
      Type:
         bool

      Description:
         FDE use long-distance correction in kinetic energy
         approximant

   "General%ldaen"
      Type:
         int

      Description:
         Integer code for type of local XC energy.

   "General%ldapot"
      Type:
         int

      Description:
         Integer code for type of local XC potential.

   "General%ldapot_fde"
      Type:
         int

      Description:
         FDE Integer code for type of local XC functional used in
         kinetic energy approximant

   "General%ldoublehybrid"
      Type:
         bool

      Description:
         Whether a double hybrid XC functional was used in the
         calculation.

   "General%lfrozend"
      Type:
         bool

      Description:
         Whether Frozen Density Embedding (FDE) is used.

   "General%lhybrid"
      Type:
         bool

      Description:
         Whether a hybrid functional was used in the calculation.

   "General%lunrfrag"
      Type:
         bool

      Description:
         Whether real unrestricted fragments were used.

   "General%Molecular_Weight"
      Type:
         float

      Description:
         The molecular weight of the molecule.

      Unit:
         dalton

   "General%nspin"
      Type:
         int

      Description:
         Number of 'spins' in the calculation. 1: spin-restricted
         calculation, 2: spin-unrestricted calculation.

      Possible values:
         [1, 2]

   "General%nspinf"
      Type:
         int

      Description:
         Same as nspin but for a fragment. In case of FRAGOCCUPATIONS
         nspinf = 2.

   "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%runtype"
      Type:
         string

      Description:
         Run type for ADF calculation. 'CREATE' in the create run of
         an atom, otherwise 'SINGLE POINT'.

   "General%scfmod"
      Type:
         string

      Description:
         String indicating whether SCF converged (moderately) or not.

   "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%unit of angle"
      Type:
         float

      Description:
         Deprecated: conversion factor for unit of angle

   "General%unit of length"
      Type:
         float

      Description:
         Deprecated: conversion factor for unit of length

   "General%use_libxc"
      Type:
         bool

      Description:
         Whether the LIBXC library was used.

   "General%use_xcfun"
      Type:
         bool

      Description:
         Whether XCFUN automatic differentiation to generate
         functional and derivatives is used.

   "General%use_xcfun_fde_nadxc"
      Type:
         bool

      Description:
         FDE XCfun is used in kinetic energy approximant

   "General%user input"
      Type:
         string

      Description:
         User input ADF part.

   "General%version"
      Type:
         int

      Description:
         Version number?

   "General%xcpare"
      Type:
         float

      Description:
         Parameter for X-alpha (only relevant for X-alpha) energy
         evaluation

   "General%xcparv"
      Type:
         float

      Description:
         Parameter for X-alpha (only relevant for X-alpha) potential

   "General%xcparv_fde"
      Type:
         float

      Description:
         FDE parameter for X-alpha used in kinetic energy approximant


GenptData
---------

KF Section: GenptData
   **Content:** Data related to grid generation for the auxiliary
   programs. Technical.


Geometry
--------

KF Section: Geometry
   **Content:** The geometry of the system. Note: ADF internally sorts
   the atoms in what is referred to as 'internal order' (as opposed to
   'input order', which is the order in which atoms were specified in
   the input). Atomic arrays in this section are (unless otherwise
   specified) stored in 'internal order'. The variable 'atom order
   index' contains the mapping from 'input order' to 'internal order'
   (and viceversa).

   "Geometry%atom order index"
      Type:
         int_array

      Description:
         Mapping from input order to internal order. atom order
         index(:,1): input atom order --> internal atom order; atom
         order index(:,2) is the inverse.

      Shape:
         [nr of atoms, 2]

   "Geometry%Atomic Distances"
      Type:
         float_array

      Description:
         Inter-atomic distances between the atoms, shape: [0:nr of
         atoms, 0:nr of atoms]. The elements (iAtom,jAtom) are the
         interatomic distances between the two atoms (the index of the
         first atom being 1). The elements (0,k), (k,0): nearest
         neighbor for atom k. The element (0,0) is the overall
         smallest interatomic distance.

      Shape:
         [nr of atoms+1, nr of atoms+1]

   "Geometry%atomtype"
      Type:
         lchar_string_array

      Description:
         Atom type names.

      Shape:
         [nr of atomtypes]

   "Geometry%atomtype effective charge"
      Type:
         float_array

      Description:
         Effective charge of the atom types, i.e. nuclear charge minus
         the number of electrons in the frozen core.

      Unit:
         e

      Shape:
         [nr of atomtypes]

   "Geometry%atomtype total charge"
      Type:
         float_array

      Description:
         Nuclear charge of the atom types.

      Unit:
         e

      Shape:
         [nr of atomtypes]

   "Geometry%charge"
      Type:
         float_array

      Description:
         Atomic charges for the atom types. The first row is the
         nuclear charge of the atom type. The second row is the
         effective nuclear charge (i.e. nuclear charge minus the
         number of electrons in the frozen core). The third: ?.

      Unit:
         e

      Shape:
         [nr of atomtypes, 3]

   "Geometry%cum nr of atoms"
      Type:
         int_array

      Description:
         Cumulative number of atoms, up to a certain atomtype. The
         first element of this array is always zero. The last element
         is always the total number ot atoms.

      Shape:
         [nr of atomtypes+1]

   "Geometry%cum nr of fragments"
      Type:
         int_array

      Description:
         Cumulative number of fragments of a certain type.

      Shape:
         [nr of fragmenttypes+1]

   "Geometry%fframe"
      Type:
         lchar_string_array

      Description:
         Signals whether or not special local coordinate frames are
         used for the atoms. Usually this is not so, in which case the
         variable has the value DEFAULT. See the 'z=' option
         (Orientation of Local Atomic Coordinates)

      Shape:
         [nr of atoms]

   "Geometry%fragment and atomtype index"
      Type:
         int_array

      Description:
         Array containing, for each atom, the index of it's fragment
         type and atom type ((iAtom,1) -> fragment index, (iAtom,2) ->
         atom type index).

      Shape:
         [nr of atoms, 2]

   "Geometry%fragmenttype"
      Type:
         lchar_string_array

      Description:
         The fragment types (i.e. the fragment names).

      Shape:
         [nr of fragmenttypes]

   "Geometry%Geometric Symmetry"
      Type:
         string

      Description:
         Auto-determined ('true') symmetry (considering the nuclear
         frame and any external fields, but not taking into account
         any user-defined MO occupation numbers and hence the
         electronic charge distribution.)

   "Geometry%geometry id"
      Type:
         string

      Description:
         String id that identifies the structure

   "Geometry%grouplabel"
      Type:
         string

      Description:
         Symmetry used in the electronic structure calculation (this
         is a subgroup of 'Geometric Symmetry').

   "Geometry%lrotat"
      Type:
         bool

      Description:
         Whether or not a rotation has been applied between the input
         frame and the internally used frame.

   "Geometry%mass"
      Type:
         float_array

      Description:
         Atomic masses for the atom types.

      Unit:
         dalton

      Shape:
         [nr of atomtypes]

   "Geometry%nfragm"
      Type:
         int

      Description:
         Number of fragments (same as 'nr of fragments'?). Sometimes
         it is not, e.g. in Test/FDE_EO_FHF... why?

   "Geometry%nnuc"
      Type:
         int

      Description:
         Number of nuclei.

   "Geometry%nofrag_1"
      Type:
         int_array

      Description:
         Array specifying for each non-dummy atom the fragment it
         belongs to.

      Shape:
         [nr of atoms]

   "Geometry%nofrag_2"
      Type:
         int_array

      Description:
         Array specifying for each non-dummy atom the fragment type it
         belongs to.

      Shape:
         [nr of atoms]

   "Geometry%nqptr"
      Type:
         int_array

      Description:
         Index of the first atom of particular atom type.

      Shape:
         [nr of atomtypes+1]

   "Geometry%nr of atoms"
      Type:
         int

      Description:
         Number of atoms.

   "Geometry%nr of atomtypes"
      Type:
         int

      Description:
         Number of atom types.

   "Geometry%nr of dummy fragments"
      Type:
         int

      Description:
         Number of dummy fragments.

   "Geometry%nr of dummy fragmenttypes"
      Type:
         int

      Description:
         Number of dummy fragment types.

   "Geometry%nr of fragments"
      Type:
         int

      Description:
         Number of fragments.

   "Geometry%nr of fragmenttypes"
      Type:
         int

      Description:
         Number of fragment types.

   "Geometry%ntyp"
      Type:
         int

      Description:
         Number of atom types (same as 'nr of atomtypes').

   "Geometry%nuclab"
      Type:
         lchar_string_array

      Description:
         Nuclear labels (how is this different from atomtype? is it
         just the atomic symbol?).

      Shape:
         [nr of atomtypes]

   "Geometry%NumberofPointCharges"
      Type:
         int

      Description:
         Number of point charges.

   "Geometry%oinver"
      Type:
         float_array

      Description:
         Inverse of 'orient'.

      Shape:
         [3, 4]

   "Geometry%orient"
      Type:
         float_array

      Description:
         Transform matrix from input to standard orientation.

      Shape:
         [3, 4]

   "Geometry%PointCharges"
      Type:
         float_array

      Description:
         Positions and values of the point charges. For each point
         charge, the first 3 values are the coordinates (units: Bhor)
         and the 4th value is the value of the point charge (units:
         e).

      Shape:
         [4, NumberofPointCharges]

   "Geometry%qeff"
      Type:
         float_array

      Description:
         Effective nuclear charge for the various atom types (i.e.
         nuclear charge minus the number of electrons in the frozen
         core).

      Shape:
         [nr of atomtypes]

   "Geometry%qtch"
      Type:
         float_array

      Description:
         Nuclear charge for the various atom types.

      Shape:
         [nr of atomtypes]

   "Geometry%symmetry tolerance"
      Type:
         float

      Description:
         ADF threshold for allowed deviation of input atomic
         coordinates from symmetry to be detected or verified.

   "Geometry%xaxis"
      Type:
         float_array

      Description:
         Point in plane of local x-axis for each atom.

      Shape:
         [3, nr of atoms]

   "Geometry%xyz"
      Type:
         float_array

      Description:
         Atom coordinates in internal order.

      Unit:
         bohr

      Shape:
         [3, nr of atoms]

   "Geometry%xyz InputOrder"
      Type:
         float_array

      Description:
         Atom coordinates in input order.

      Unit:
         bohr

      Shape:
         [3, nr of atoms]

   "Geometry%zaxis"
      Type:
         float_array

      Description:
         Orientation of local z-axis for each atom.

      Shape:
         [3, nr of atoms]


GeoOpt
------

KF Section: GeoOpt
   **Content:** This seems to contain some data for excited state GOs?


Gradient
--------

KF Section: Gradient
   **Content:** The various contributions to the nuclear gradients.
   The atom-order of the arrays in this section is 'internal order'.
   This is stored only if the input option 'Debug Gradients' is
   specified.

   "Gradient%3D-RISM"
      Type:
         float_array

      Description:
         Nuclear gradients contribution from the 3D-RISM model. Order:
         internal atom order.

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "Gradient%B-matrix"
      Type:
         float_array

      Description:
         B-matrix contribution to the nuclear gradients?. Order:
         internal atom order.

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "Gradient%COSMO"
      Type:
         float_array

      Description:
         Nuclear gradients contribution from the COSMO solvation
         model. Order: internal atom order.

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "Gradient%Darwin"
      Type:
         float_array

      Description:
         Nuclear gradients contribution from Darwin (pauli?). Order:
         internal atom order.

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "Gradient%DIMQM"
      Type:
         float_array

      Description:
         Nuclear gradients contribution from the DIMQM model. Order:
         internal atom order.

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "Gradient%Dispersion"
      Type:
         float_array

      Description:
         xxx contribution to the nuclear gradients. Order: internal
         atom order.

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "Gradient%Electric Field"
      Type:
         float_array

      Description:
         Contribution to the nuclear gradients from the interaction
         from external electrostatic fields (homogeneous, point
         charges, ...). Order: internal atom order.

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "Gradient%Electrostatic Energy"
      Type:
         float_array

      Description:
         Electrostatic (pair?) contribution to the nuclear gradients.
         Order: internal atom order.

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "Gradient%Elstat Interaction"
      Type:
         float_array

      Description:
         Electrostatic interaction (non pair?) contribution to the
         nuclear gradients. Order: internal atom order.

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "Gradient%FQQM"
      Type:
         float_array

      Description:
         Nuclear gradients contribution from the presence of the
         FQ(Fmu) environment

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "Gradient%HF Energy"
      Type:
         float_array

      Description:
         Nuclear gradients contribution from the Hartree-Fock exchange
         energy. Order: internal atom order.

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "Gradient%Kinetic Energy"
      Type:
         float_array

      Description:
         Kinetic energy contribution to the nuclear gradients. Order:
         internal atom order.

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "Gradient%Mass-Velocity"
      Type:
         float_array

      Description:
         Nuclear gradients contribution from the Mass-Velocity
         (pauli?). Order: internal atom order.

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "Gradient%P-matrix [W-energy]"
      Type:
         float_array

      Description:
         P-matrix [W-energy] contribution to the nuclear gradients? .
         Order: internal atom order.

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "Gradient%SM12"
      Type:
         float_array

      Description:
         Nuclear gradients contribution from the SM12 solvation
         method. Order: internal atom order.

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "Gradient%Total Gradient"
      Type:
         float_array

      Description:
         Total nuclear gradients. Order: internal atom order.

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]

   "Gradient%XC Energy"
      Type:
         float_array

      Description:
         Nuclear gradients contribution from the exchange correlation
         energy. Order: internal atom order.

      Unit:
         hartree/bohr

      Shape:
         [3, Molecule%nAtoms]


gtens
-----

KF Section: gtens
   **Content:** Data for spin-orbit unrestricted calculation of ESR
   g-tensor


GW
--

KF Section: GW
   **Content:** ?

   "GW%freqGrid"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_hole_ener"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_hole_ener_dif"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_hole_ener_sp_A"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_hole_ener_sp_A_dif"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_hole_ener_sp_B"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_hole_ener_sp_B_dif"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_hole_energies"
      Type:
         float

      Description:
         ?

   "GW%G0W0_QP_hole_energies_diff"
      Type:
         float

      Description:
         ?

   "GW%G0W0_QP_part_ener"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_part_ener_dif"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_part_ener_sp_A"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_part_ener_sp_A_dif"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_part_ener_sp_B"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_part_ener_sp_B_dif"
      Type:
         float_array

      Description:
         ?

   "GW%G0W0_QP_particle_energies"
      Type:
         float

      Description:
         ?

   "GW%G0W0_QP_particle_energies_diff"
      Type:
         float

      Description:
         ?

   "GW%G3W2"
      Type:
         float_array

      Description:
         ?

   "GW%G3Wp2"
      Type:
         float_array

      Description:
         ?

   "GW%G3Wp2 - GWGamma"
      Type:
         float_array

      Description:
         ?

   "GW%GLRatio"
      Type:
         float_array

      Description:
         ?

   "GW%nBas"
      Type:
         int_array

      Description:
         ?

   "GW%nFit"
      Type:
         int

      Description:
         ?

   "GW%nFreq"
      Type:
         int

      Description:
         ?

   "GW%nFreqTotal"
      Type:
         int

      Description:
         ?

   "GW%nInnerLoopIterations"
      Type:
         int

      Description:
         ?

   "GW%nInnerLoopIterationsTotal"
      Type:
         int

      Description:
         ?

   "GW%nIterations"
      Type:
         int

      Description:
         ?

   "GW%normV"
      Type:
         float

      Description:
         ?

   "GW%normW0"
      Type:
         float

      Description:
         ?

   "GW%nremov"
      Type:
         int

      Description:
         ?

   "GW%nStates"
      Type:
         int

      Description:
         ?

   "GW%nTime"
      Type:
         int

      Description:
         ?

   "GW%nTimeTotal"
      Type:
         int

      Description:
         ?

   "GW%QPocc"
      Type:
         float_array

      Description:
         ?

   "GW%QPocc_A"
      Type:
         float_array

      Description:
         ?

   "GW%QPocc_B"
      Type:
         float_array

      Description:
         ?

   "GW%QPun"
      Type:
         float_array

      Description:
         ?

   "GW%QPun_A"
      Type:
         float_array

      Description:
         ?

   "GW%QPun_B"
      Type:
         float_array

      Description:
         ?

   "GW%SCGW_QP_hole_ener"
      Type:
         float_array

      Description:
         ?

   "GW%SCGW_QP_hole_ener_dif"
      Type:
         float_array

      Description:
         ?

   "GW%SCGW_QP_hole_energies"
      Type:
         float_array

      Description:
         ?

   "GW%SCGW_QP_hole_energies_diff"
      Type:
         float_array

      Description:
         ?

   "GW%SCGW_QP_part_ener"
      Type:
         float_array

      Description:
         ?

   "GW%SCGW_QP_part_ener_dif"
      Type:
         float_array

      Description:
         ?

   "GW%SCGW_QP_particle_energies"
      Type:
         float_array

      Description:
         ?

   "GW%SCGW_QP_particle_energies_diff"
      Type:
         float_array

      Description:
         ?

   "GW%SOSEX"
      Type:
         float_array

      Description:
         ?

   "GW%SOSEX2"
      Type:
         float_array

      Description:
         ?

   "GW%SOSEXINF"
      Type:
         float_array

      Description:
         ?

   "GW%spectral_*"
      Type:
         float_array

      Description:
         ?

   "GW%SSOXcorrection"
      Type:
         float_array

      Description:
         ?

   "GW%SSOXgreater"
      Type:
         float_array

      Description:
         ?

   "GW%SSOXlesser"
      Type:
         float_array

      Description:
         ?

   "GW%tMat_A"
      Type:
         float_array

      Description:
         ?

   "GW%tMat_B"
      Type:
         float_array

      Description:
         ?


Hessian
-------

KF Section: Hessian
   **Content:** Data related to the analytical calculation of the
   hessian / frequencies.

   "Hessian%Analytical Dipole Derivative"
      Type:
         float_array

      Description:
         Dipole derivatives computed analytically by ADF. Atom
         ordering: internal order.

      Shape:
         [3, 3, Molecule%nAtoms]

   "Hessian%Analytical Hessian"
      Type:
         float_array

      Description:
         Hessian computed analytically by ADF. Atom ordering: internal
         order.

      Unit:
         hartree/bohr^2

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

   "Hessian%Any User Selected Atoms?"
      Type:
         bool

      Description:
         Whether second derivatives are only computed for a user-
         defined sub-set of atoms.

   "Hessian%Number of User Selected Atoms"
      Type:
         int

      Description:
         Number of user selected atoms for second derivatives.

   "Hessian%User Selected Atoms"
      Type:
         int_array

      Description:
         Indices (in internal order) of the atoms for which second
         derivatives are computed.

      Shape:
         [Number of User Selected Atoms]


HFConfigADF
-----------

KF Section: HFConfigADF
   **Content:** Configuration for the RI procedure used for computing
   the Hartree-Fock exchange matrix.


HFdependency
------------

KF Section: HFdependency
   **Content:** Data related to the linear-dependency within the 'old'
   RI Hartree-Fock scheme.


Irred dip vel matrix elem
-------------------------

KF Section: Irred dip vel matrix elem
   **Content:** Dipole velocity matrix, irreducible matrix elements.


Irred magnetic matrix elem
--------------------------

KF Section: Irred magnetic matrix elem
   **Content:** Magnetic moment matrix, irreducible matrix elements.


Irred matrix elements
---------------------

KF Section: Irred matrix elements
   **Content:** Section with irreducible matrix elements.


Irreducible CurrentMatrix
-------------------------

KF Section: Irreducible CurrentMatrix
   **Content:** Current response data.


Irreducible CurrentMatrix Factor
--------------------------------

KF Section: Irreducible CurrentMatrix Factor
   **Content:** Current response data.


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.


LF_diag
-------

KF Section: LF_diag
   **Content:** All LFDFT energies (including degeneracies) and
   eigenvectors.

   "LF_diag%eigenvec_imag"
      Type:
         float_array

      Description:
         Imaginary part LF eigenvector.

      Shape:
         [nr_of_energies, nr_of_energies]

   "LF_diag%eigenvec_real"
      Type:
         float_array

      Description:
         Real part LF eigenvector.

      Shape:
         [nr_of_energies, nr_of_energies]

   "LF_diag%energies"
      Type:
         float_array

      Description:
         All LF energies (including degeneracies) wrt to AOC energy.

      Unit:
         hartree

      Shape:
         [nr_of_energies]

   "LF_diag%nr_of_energies"
      Type:
         int

      Description:
         Total number of energies (including degeneracies).

   "LF_diag%reference_energy"
      Type:
         float

      Description:
         Average of Configuration (AOC) energy, should be equal to
         Energy%Bond Energy.

      Unit:
         hartree


LF_energies
-----------

KF Section: LF_energies
   **Content:** LFDFT energies and properties.

   "LF_energies%degeneracies"
      Type:
         int_array

      Description:
         Degeneracy of LF levels.

   "LF_energies%energies"
      Type:
         float_array

      Description:
         Unique LF energies wrt to GS energy.

      Unit:
         hartree

      Shape:
         [nr_of_energies]

   "LF_energies%J2"
      Type:
         float_array

      Description:
         Expectation value <J2>. If a level is degenerate <J2> is
         calculated as the maximum value for one of these levels.

      Shape:
         [nr_of_energies]

   "LF_energies%L2"
      Type:
         float_array

      Description:
         Expectation value <L2>. If a level is degenerate <L2> is
         calculated as the maximum value for one of these levels.

      Shape:
         [nr_of_energies]

   "LF_energies%nr_of_energies"
      Type:
         int

      Description:
         Number of unique LF energies. Degenerate levels count as 1.

   "LF_energies%oscillator strengths"
      Type:
         float_array

      Description:
         Oscillator strengths for absorption of light on GS to an
         excited state with the same (atomic) electron configuration.
         This is zero in the electric dipole approximation.

      Shape:
         [nr_of_energies]

   "LF_energies%reference_energy"
      Type:
         float

      Description:
         Ground state (GS) energy. Should be equal to
         LF_diag%reference_energy + LF_diag%energies(1).

      Unit:
         hartree

   "LF_energies%S2"
      Type:
         float_array

      Description:
         Expectation value <S2>. If a level is degenerate <S2> is
         calculated as the maximum value for one of these levels.

      Shape:
         [nr_of_energies]

   "LF_energies%transition dipole moments"
      Type:
         float_array

      Description:
         Transition dipole moment between GS and an excited state with
         the same (atomic) electron configuration. This is zero in the
         electric dipole approximation.

      Shape:
         [3, nr_of_energies]


LF_excitations
--------------

KF Section: LF_excitations
   **Content:** LFDFT excitation energies and oscillator strengths
   between two atomic multiplet states which come from different
   electron configurations of the same molecule.

   "LF_excitations%circular left"
      Type:
         float_array

      Description:
         Oscillator strengths (arbitrary units) circular left for
         absorption on GS 1 to excited state 2.

   "LF_excitations%circular right"
      Type:
         float_array

      Description:
         Oscillator strengths (arbitrary units) circular right for
         absorption on GS 1 to excited state 2.

   "LF_excitations%degeneracies"
      Type:
         int_array

      Description:
         Degeneracy of levels in the excited state 2.

   "LF_excitations%degeneracy gs"
      Type:
         int

      Description:
         Degeneracy GS.

   "LF_excitations%energies"
      Type:
         float_array

      Description:
         LF energies of the excited state wrt ground state 1.

      Unit:
         hartree

      Shape:
         [nr_of_energies]

   "LF_excitations%excited state"
      Type:
         string

      Description:
         Excited state 2 electron configuration.

   "LF_excitations%ground state"
      Type:
         string

      Description:
         Ground state (GS) 1 electron configuration.

   "LF_excitations%J2 gs"
      Type:
         float

      Description:
         Expectation value <J2> GS 1. If the GS 1 is degenerate <J2>
         is calculated as the maximum value for one of these levels.

   "LF_excitations%L2 gs"
      Type:
         float

      Description:
         Expectation value <L2> GS 1. If the GS 1 is degenerate <L2>
         is calculated as the maximum value for one of these levels.

   "LF_excitations%nr_of_energies"
      Type:
         int

      Description:
         Number of unique energies in the excited state 2. Degenerate
         levels count as 1.

   "LF_excitations%oscillator strengths"
      Type:
         float_array

      Description:
         Oscillator strengths (arbitrary units) for absorption on GS 1
         to excited state 2.

      Shape:
         [nr_of_energies]

   "LF_excitations%S2 gs"
      Type:
         float

      Description:
         Expectation value <S2> GS 1. If the GS 1 is degenerate <S2>
         is calculated as the maximum value for one of these levels.

   "LF_excitations%transition dipole moments"
      Type:
         float_array

      Description:
         Transition dipole moment [1:3,:] (arbitrary units) between GS
         1 and excited state 2. [4:5,:] used for circular right
         (x+iy)/sqrt(2) and circular left (x-iy)/sqrt(2) polarized
         light.

      Shape:
         [5, nr_of_energies]


LF_input
--------

KF Section: LF_input
   **Content:** ?

   "LF_input%active_electrons"
      Type:
         int

      Description:
         Total number of electrons.

   "LF_input%electron_configuration"
      Type:
         string

      Description:
         Electron configuration.

   "LF_input%electrons_per_shell"
      Type:
         int_array

      Description:
         Number of electrons for each shell.

      Shape:
         [number_of_shells]

   "LF_input%l_values"
      Type:
         int_array

      Description:
         Angular momentum quantum numbers (l-value) for each shell.

      Shape:
         [number_of_shells]

   "LF_input%n_values"
      Type:
         int_array

      Description:
         The main quantum number n for each shell. For frozen core
         calculations the number n is reduced with the number of core
         levels with angular momentum l that are in the frozen core.

      Shape:
         [number_of_shells]

   "LF_input%number_of_shells"
      Type:
         int

      Description:
         Number of shells


LibXCConfig
-----------

KF Section: LibXCConfig
   **Content:** ?

   "LibXCConfig%densityThreshold"
      Type:
         float

      Description:
         If the density at a numerical integration point is below this
         threshold, this numerical integration point is skipped.

   "LibXCConfig%flag"
      Type:
         bool_array

      Description:
         Boolean array [0:20,nfunc] that describes what kind of XC
         functional.

      Shape:
         [42]

   "LibXCConfig%fractionHF"
      Type:
         float

      Description:
         Fraction of HF exchange.

   "LibXCConfig%func"
      Type:
         int_array

      Description:
         LibXC nfunc integer values which XC functional.

      Shape:
         [2]

   "LibXCConfig%lRangeSep"
      Type:
         bool

      Description:
         Whether or not a range separated functional.

   "LibXCConfig%nfunc"
      Type:
         int

      Description:
         Number of parts of the DFT part of an XC functionals, maximum
         2, for example an exchange and a correlation part.

   "LibXCConfig%RangeSepline"
      Type:
         string_fixed_length

      Description:
         Line with an input description in case of a range-separated
         functional.

   "LibXCConfig%useTurnoverRule"
      Type:
         bool

      Description:
         Use turn-over rule for (meta-)GGA part XC functional. Needs
         to be true for meta-GGAs and meta-hybrids, otherwise
         optional.

   "LibXCConfig%xc_family"
      Type:
         int_array

      Description:
         LibXC nfunc integer values that describes the family of the
         functional.

      Shape:
         [2]


LinearScaling
-------------

KF Section: LinearScaling
   **Content:** Technical parameters concerning the linear scaling.


LMO_P1
------

KF Section: LMO_P1
   **Content:** Data for localized orbitals.


LocOrb
------

KF Section: LocOrb
   **Content:** Data for localized orbitals.


locpert_data
------------

KF Section: locpert_data
   **Content:** Data for localized orbitals.


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

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

   "Low Frequency Correction%Alpha"
      Type:
         float

      Description:
         Exponent term for the Head-Gordon dampener.

   "Low Frequency Correction%Frequency"
      Type:
         float

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

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

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


LqbasxLqfitx_xyznuc
-------------------

KF Section: LqbasxLqfitx_xyznuc
   **Content:** Contains data for the grid generation for the
   auxiliary programs. Technical.


Magn multipole ints OCCOCC
--------------------------

KF Section: Magn multipole ints OCCOCC
   **Content:** Data for XES.


Magn multipole ints OCCVIR
--------------------------

KF Section: Magn multipole ints OCCVIR
   **Content:** Data for XAS.


Magnetic moment matrix
----------------------

KF Section: Magnetic moment matrix
   **Content:** Magnetic moment matrix.


MCD Elements
------------

KF Section: MCD Elements
   **Content:** Data related to MCD calculation.

   "MCD Elements%B Fields"
      Type:
         float_array

      Description:
         ?

   "MCD Elements%B Term"
      Type:
         float_array

      Description:
         ?

   "MCD Elements%B Term SOS"
      Type:
         float_array

      Description:
         ?

   "MCD Elements%C Term"
      Type:
         float_array

      Description:
         ?

   "MCD Elements%C Term SOS"
      Type:
         float_array

      Description:
         ?

   "MCD Elements%C Term SOS AnisoMCD*"
      Type:
         float_array

      Description:
         ?

   "MCD Elements%C Term temperature coefficients"
      Type:
         float_array

      Description:
         ?

   "MCD Elements%dipAJ"
      Type:
         float_array

      Description:
         ?

   "MCD Elements%dipAJgr"
      Type:
         float_array

      Description:
         ?

   "MCD Elements%dipAJgrSO"
      Type:
         float_array

      Description:
         ?

   "MCD Elements%Magnetic Field*"
      Type:
         float

      Description:
         ?

   "MCD Elements%nMCDTerm"
      Type:
         int

      Description:
         ?

   "MCD Elements%Temperature*"
      Type:
         float

      Description:
         ?

   "MCD Elements%Temperatures"
      Type:
         float_array

      Description:
         ?


METAGGA bonding energies
------------------------

KF Section: METAGGA bonding energies
   **Content:** Post-SCF bonding energies computed for a set of META-
   GGA XC functionals.


MetaGGAConfig
-------------

KF Section: MetaGGAConfig
   **Content:** Configuration for MetaGGA XC functionals.


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

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

   "Mobile Block Hessian%Coordinates Internal"
      Type:
         float_array

      Description:
         ?

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

      Description:
         ?

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

      Description:
         ?

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

      Description:
         ?

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

      Description:
         ?

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

      Description:
         ?

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

      Description:
         ?

   "Mobile Block Hessian%MBH Curvatures"
      Type:
         float_array

      Description:
         ?

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

      Description:
         Number of blocks.

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

      Description:
         Sizes of the blocks.

      Shape:
         [Number of Blocks]


Molecule
--------

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

   "Molecule%AtomicNumbers"
      Type:
         int_array

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

      Shape:
         [nAtoms]

   "Molecule%AtomMasses"
      Type:
         float_array

      Description:
         Masses of the atoms

      Unit:
         a.u.

      Values range:
         [0, '\infinity']

      Shape:
         [nAtoms]

   "Molecule%AtomSymbols"
      Type:
         string

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

      Shape:
         [nAtoms]

   "Molecule%bondOrders"
      Type:
         float_array

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

   "Molecule%Charge"
      Type:
         float

      Description:
         Net charge of the system

      Unit:
         e

   "Molecule%Coords"
      Type:
         float_array

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

      Unit:
         bohr

      Shape:
         [3, nAtoms]

   "Molecule%eeAttachTo"
      Type:
         int_array

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

   "Molecule%eeChargeWidth"
      Type:
         float

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

   "Molecule%eeEField"
      Type:
         float_array

      Description:
         The external homogeneous electric field.

      Unit:
         hartree/(e*bohr)

      Shape:
         [3]

   "Molecule%eeLatticeVectors"
      Type:
         float_array

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

      Unit:
         bohr

      Shape:
         [3, eeNLatticeVectors]

   "Molecule%eeMulti"
      Type:
         float_array

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

      Unit:
         a.u.

      Shape:
         [eeNZlm, eeNMulti]

   "Molecule%eeNLatticeVectors"
      Type:
         int

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

   "Molecule%eeNMulti"
      Type:
         int

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

   "Molecule%eeNZlm"
      Type:
         int

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

   "Molecule%eeUseChargeBroadening"
      Type:
         bool

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

   "Molecule%eeXYZ"
      Type:
         float_array

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

      Unit:
         bohr

      Shape:
         [3, eeNMulti]

   "Molecule%EngineAtomicInfo"
      Type:
         string_fixed_length

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

   "Molecule%fromAtoms"
      Type:
         int_array

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

   "Molecule%latticeDisplacements"
      Type:
         int_array

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

   "Molecule%LatticeVectors"
      Type:
         float_array

      Description:
         Lattice vectors

      Unit:
         bohr

      Shape:
         [3, nLatticeVectors]

   "Molecule%nAtoms"
      Type:
         int

      Description:
         The number of atoms in the system

   "Molecule%nAtomsTypes"
      Type:
         int

      Description:
         The number different of atoms types

   "Molecule%nLatticeVectors"
      Type:
         int

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

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

   "Molecule%toAtoms"
      Type:
         int_array

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


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

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

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

      Description:
         ?

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

      Description:
         ?

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

      Description:
         ?

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

      Description:
         ?

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

      Description:
         ?

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

      Description:
         ?

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

      Description:
         ?


MP2configADF
------------

KF Section: MP2configADF
   **Content:** ?

   "MP2configADF%Dependency"
      Type:
         bool

      Description:
         ?

   "MP2configADF%EmpiricalScaling"
      Type:
         string

      Description:
         ?

   "MP2configADF%LT"
      Type:
         bool

      Description:
         ?

   "MP2configADF%Memory"
      Type:
         bool

      Description:
         ?

   "MP2configADF%nTime"
      Type:
         int

      Description:
         ?

   "MP2configADF%RI"
      Type:
         bool

      Description:
         ?

   "MP2configADF%UseScaledZORA"
      Type:
         bool

      Description:
         ?


Multipole matrix elements
-------------------------

KF Section: Multipole matrix elements
   **Content:** Section with multipole matrix elements.


NBOs
----

KF Section: NBOs
   **Content:** ?

   "NBOs%Label_#{LocalizedOrbitalNumber}"
      Type:
         string

      Description:
         Label localized orbital.

   "NBOs%Label_A_#{LocalizedOrbitalNumber}"
      Type:
         string

      Description:
         Label localized orbital.

   "NBOs%Label_B_#{LocalizedOrbitalNumber}"
      Type:
         string

      Description:
         Label localized orbital, for spin B.

   "NBOs%nocc_A"
      Type:
         int

      Description:
         Number of occupied orbitals.

   "NBOs%nocc_B"
      Type:
         int

      Description:
         Number of occupied orbitals, for spin B.

   "NBOs%Orbitals_A_#{LocalizedOrbitalNumber}"
      Type:
         float_array

      Description:
         Localized orbital expressed in Cartesian basis functions
         (BAS).

      Shape:
         [Basis%naos]

   "NBOs%Orbitals_B_#{LocalizedOrbitalNumber}"
      Type:
         float_array

      Description:
         Localized orbital expressed in Cartesian basis functions
         (BAS), for spin B.

      Shape:
         [Basis%naos]


NLMOs
-----

KF Section: NLMOs
   **Content:** ?

   "NLMOs%Label_#{LocalizedOrbitalNumber}"
      Type:
         string

      Description:
         Label localized orbital.

   "NLMOs%Label_A_#{LocalizedOrbitalNumber}"
      Type:
         string

      Description:
         Label localized orbital.

   "NLMOs%Label_B_#{LocalizedOrbitalNumber}"
      Type:
         string

      Description:
         Label localized orbital, for spin B.

   "NLMOs%nocc_A"
      Type:
         int

      Description:
         Number of occupied orbitals.

   "NLMOs%nocc_B"
      Type:
         int

      Description:
         Number of occupied orbitals, for spin B.

   "NLMOs%Orbitals_A_#{LocalizedOrbitalNumber}"
      Type:
         float_array

      Description:
         Localized orbital expressed in Cartesian basis functions
         (BAS).

      Shape:
         [Basis%naos]

   "NLMOs%Orbitals_B_#{LocalizedOrbitalNumber}"
      Type:
         float_array

      Description:
         Localized orbital expressed in Cartesian basis functions
         (BAS), for spin B.

      Shape:
         [Basis%naos]


NOCV
----

KF Section: NOCV
   **Content:** Results from the NOCV (Natural Orbitals for Chemical
   Valence) procedure.

   "NOCV%Label_A_#"
      Type:
         string_fixed_length

      Description:
         Label of the NOCV (spin-alpha in case of spin-restricted
         calculation, or the spin-restricted in case of spin-
         restricted calculation).

   "NOCV%Label_B_#"
      Type:
         string_fixed_length

      Description:
         Label of the spin-beta NOCV.

   "NOCV%NOCV_eigenvalues_alpha"
      Type:
         float_array

      Description:
         NOCV eigenvalues for alpha spin (for spin-unrestricted
         calculations).

      Unit:
         hartree

   "NOCV%NOCV_eigenvalues_beta"
      Type:
         float_array

      Description:
         NOCV eigenvalues for beta spin (for spin-unrestricted
         calculations).

      Unit:
         hartree

   "NOCV%NOCV_eigenvalues_restricted"
      Type:
         float_array

      Description:
         NOCV eigenvalues (in case of spin-restricted calculation).

      Unit:
         hartree

   "NOCV%NOCV_oi_alpha"
      Type:
         float_array

      Description:
         Orbital interaction contributions from each NOCV for alpha
         spin (for spin-unrestricted calculations).

      Unit:
         hartree

   "NOCV%NOCV_oi_beta"
      Type:
         float_array

      Description:
         Orbital interaction contributions from each NOCV for beta
         spin (for spin-unrestricted calculations).

      Unit:
         hartree

   "NOCV%NOCV_oi_restricted"
      Type:
         float_array

      Description:
         Orbital interaction contributions from each NOCV (in case of
         spin-restricted calculation).

      Unit:
         hartree

   "NOCV%NOCV_T_ALPHA"
      Type:
         float_array

      Description:
         ?

   "NOCV%NOCV_T_BETA"
      Type:
         float_array

      Description:
         ?

   "NOCV%NOCV_V_ALPHA"
      Type:
         float_array

      Description:
         ?

   "NOCV%NOCV_V_BETA"
      Type:
         float_array

      Description:
         ?

   "NOCV%Orbitals_A_#"
      Type:
         float_array

      Description:
         Orbital coefficients the NOCV (spin-alpha in case of spin-
         restricted calculation, or the spin-restricted in case of
         spin-restricted calculation).

      Shape:
         [Basis%naos]

   "NOCV%Orbitals_B_#"
      Type:
         float_array

      Description:
         Orbital coefficients the spin-beta NOCV.

      Shape:
         [Basis%naos]


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

KF Section: Num Int Params
   **Content:** Technical parameters concerning the numerical
   integration procedure of ADF.


OrbitalInfo
-----------

KF Section: OrbitalInfo
   **Content:** Section containing the orbital information related to
   a specific symmetry group

   "OrbitalInfo%AOBas-I_A"
      Type:
         float_array

      Description:
         Imaginary alpha and beta part spinor expressed in Cartesian
         basis functions (BAS).

      Shape:
         [Basis%naos, 2, nmo_A, nrdim]

   "OrbitalInfo%AOBas-R_A"
      Type:
         float_array

      Description:
         Real alpha and beta part spinor expressed in Cartesian basis
         functions (BAS).

      Shape:
         [Basis%naos, 2, nmo_A, nrdim]

   "OrbitalInfo%Bas-I_A *"
      Type:
         float_array

      Description:
         Spin-orbit data.

   "OrbitalInfo%Bas-R_A *"
      Type:
         float_array

      Description:
         Spin-orbit data.

   "OrbitalInfo%BasPhi-*"
      Type:
         float_array

      Description:
         Spin-orbit data related to large component spinor.

   "OrbitalInfo%BasXPhi-*"
      Type:
         float_array

      Description:
         Spin-orbit data related to pseudo-large component spinor.

   "OrbitalInfo%cmatab_A"
      Type:
         float_array

      Description:
         Data relevant for unrestricted fragments.

      Shape:
         [nmo_A, nmo_A]

   "OrbitalInfo%cmatab_B"
      Type:
         float_array

      Description:
         Data relevant for unrestricted fragments.

      Shape:
         [nmo_A, nmo_A]

   "OrbitalInfo%Eig-CoreSFO_A"
      Type:
         float_array

      Description:
         MOs expressed in core orthogonalization functions and SFOs,
         for spin-A MOs.

      Shape:
         [nt, nmo_A]

   "OrbitalInfo%Eig-CoreSFO_B"
      Type:
         float_array

      Description:
         Same as 'Eig-CoreSFO_A', but for spin B.

      Shape:
         [nt, nmo_A]

   "OrbitalInfo%Eigen-Bas_A"
      Type:
         float_array

      Description:
         MO expansion coefficients in the BAS representation for all
         nmo_A orbitals (in unrestricted case for spin A). The
         coefficients run over all BAS functions indicated by npart.

      Shape:
         [nbas, nmo_A]

   "OrbitalInfo%Eigen-Bas_B"
      Type:
         float_array

      Description:
         Unrestricted case: same as 'Eigen-Bas_A', but for spin B.

      Shape:
         [nbas, nmo_A]

   "OrbitalInfo%Eigen-BasPhi_A"
      Type:
         float_array

      Description:
         Large component expressed in Cartesian basis functions (BAS).

      Shape:
         [nbas, nmo_A]

   "OrbitalInfo%Eigen-BasPhi_B"
      Type:
         float_array

      Description:
         Large component expressed in Cartesian basis functions (BAS)
         for spin B.

      Shape:
         [nbas, nmo_A]

   "OrbitalInfo%Eigen-BasXPhi_A"
      Type:
         float_array

      Description:
         Pseudo-large component expressed in Cartesian basis functions
         (BAS).

      Shape:
         [nbas, nmo_A]

   "OrbitalInfo%Eigen-BasXPhi_B"
      Type:
         float_array

      Description:
         Pseudo-large component expressed in Cartesian basis functions
         (BAS) for spin B.

      Shape:
         [nbas, nmo_A]

   "OrbitalInfo%eps_A"
      Type:
         float_array

      Description:
         The orbital energies for the nmo_A orbitals (in unrestricted
         case for spin A). When they result from a ZORA calculations,
         the non-scaled values are stored on file, see qscal how to
         scale.

      Shape:
         [nmo_A]

   "OrbitalInfo%eps_B"
      Type:
         float_array

      Description:
         Unrestricted case: same as 'eps_A', but for spin B.

   "OrbitalInfo%escale_A"
      Type:
         float_array

      Description:
         ZORA only. Scaled orbital eigenvalues.

      Shape:
         [nmo_A]

   "OrbitalInfo%escale_A *"
      Type:
         float_array

      Description:
         Spin-orbit data.

   "OrbitalInfo%escale_B"
      Type:
         float_array

      Description:
         ZORA only. Scaled orbital eigenvalues for spin B

      Shape:
         [nmo_A]

   "OrbitalInfo%FragBas-I_A"
      Type:
         float_array

      Description:
         Imaginary part spinor expressed in SFOs. Note, only used in
         case fragment is the full molecule.

      Shape:
         [SFOs%number, 2, nmo_A, nrdim]

   "OrbitalInfo%FragBas-R_A"
      Type:
         float_array

      Description:
         Real part of spinor expressed in SFOs. Note, only used in
         case fragment is the full molecule.

      Shape:
         [SFOs%number, 2, nmo_A, nrdim]

   "OrbitalInfo%froc"
      Type:
         float_array

      Description:
         The occupation numbers of the MOs in the irrep.

      Shape:
         [nmo_A]

   "OrbitalInfo%froc_A"
      Type:
         float_array

      Description:
         The occupation numbers of the MOs in the irrep (in
         unrestricted case for spin A).

      Shape:
         [nmo_A]

   "OrbitalInfo%froc_B"
      Type:
         float_array

      Description:
         Unrestricted case: the occupation numbers of the MOs in the
         irrep, for spin B

      Shape:
         [nmo_A]

   "OrbitalInfo%frocf"
      Type:
         float_array

      Description:
         The occupation numbers of the Lowdins and SFOs in this irrep.

      Shape:
         [nmo_A]

   "OrbitalInfo%frocf_A"
      Type:
         float_array

      Description:
         The occupation numbers of the Lowdins and SFOs in this irrep
         for spin A.

      Shape:
         [nmo_A]

   "OrbitalInfo%frocf_B"
      Type:
         float_array

      Description:
         The occupation numbers of the Lowdins and SFOs in this irrep
         for spin B.

      Shape:
         [nmo_A]

   "OrbitalInfo%frocor"
      Type:
         float_array

      Description:
         Non-empty Lowdin and SFO occupation numbers.

   "OrbitalInfo%frocor_A"
      Type:
         float_array

      Description:
         Non-empty Lowdin and SFO occupation numbers for spin A.

   "OrbitalInfo%frocor_B"
      Type:
         float_array

      Description:
         Non-empty Lowdin and SFO occupation numbers for spin B.

   "OrbitalInfo%frocr_A *"
      Type:
         float_array

      Description:
         Spin-orbit data.

   "OrbitalInfo%large QP-Eigen-MO_A"
      Type:
         float_array

      Description:
         Large coefficients quasi particles expressed in MOs.

   "OrbitalInfo%Low-Bas"
      Type:
         float_array

      Description:
         The Lowdin orbitals expressed in the BAS representation: the
         matrix to transform the MOs from Lowdin representation
         (Lowdin = orthonormalized SFOs) to the BAS representation.

      Shape:
         [nmo_A, nbas]

   "OrbitalInfo%Low-Bas_B"
      Type:
         float_array

      Description:
         Same as Low-Bas, but for spn B.

      Shape:
         [nmo_A, nbas]

   "OrbitalInfo%mo_index large QP-Eigen-MO_A"
      Type:
         int_array

      Description:
         Large coefficients index array quasi particles expressed in
         which MO.

   "OrbitalInfo%nbas"
      Type:
         int

      Description:
         Number of primitive STOs in this symmetry group.

   "OrbitalInfo%ncbas"
      Type:
         int

      Description:
         Number of core orthogonalization functions in this symmetry
         group.

   "OrbitalInfo%nmo_A"
      Type:
         int

      Description:
         Number of alpha molecular orbitals in this symmetry group (in
         unrestricted case for spin A).

   "OrbitalInfo%nmo_B"
      Type:
         int

      Description:
         Unrestricted case: number of beta molecular orbitals in this
         symmetry group. Should be equal to nmo_A.

   "OrbitalInfo%NOCV-Eigen-MO_A"
      Type:
         float_array

      Description:
         NOCV orbitals expressed in MOs.

      Shape:
         [nmo_A, nmo_A]

   "OrbitalInfo%NOCV-Eigen-MO_B"
      Type:
         float_array

      Description:
         Same as NOCV-Eigen-MO_A, but for spin B.

      Shape:
         [nmo_A, nmo_A]

   "OrbitalInfo%npart"
      Type:
         int_array

      Description:
         A list of indices of the BAS functions that are used in this
         irrep.

      Shape:
         [nbas]

   "OrbitalInfo%nrdim"
      Type:
         int

      Description:
         Dimension (number of subspecies) of this double-group irrep.

   "OrbitalInfo%nt"
      Type:
         int

      Description:
         Number of core orthogonalization functions plus number of
         SFOs in this symmetry group.

   "OrbitalInfo%number large QP-Eigen-MO_A"
      Type:
         int_array

      Description:
         Number of large coefficients quasi particles expressed in
         MOs.

   "OrbitalInfo%Orth-Bas"
      Type:
         float_array

      Description:
         The (non-empty) orthogonalized fragment orbitals expressed in
         the BAS representation.

      Shape:
         [nbas, :]

   "OrbitalInfo%Orth-Bas_A"
      Type:
         float_array

      Description:
         The (non-empty) orthogonalized fragment orbitals expressed in
         the BAS representation for spin A.

      Shape:
         [nbas, :]

   "OrbitalInfo%Orth-Bas_B"
      Type:
         float_array

      Description:
         The (non-empty) orthogonalized fragment orbitals expressed in
         the BAS representation for spin B.

      Shape:
         [nbas, :]

   "OrbitalInfo%QP-Eigen-Bas_A"
      Type:
         float_array

      Description:
         Quasi particles expressed in Cartesian basis functions (BAS).

      Shape:
         [nbas, nmo_A]

   "OrbitalInfo%QP-Eigen-MO_A"
      Type:
         float_array

      Description:
         Quasi particles expressed in MOs.

      Shape:
         [nmo_A, nmo_A]

   "OrbitalInfo%QP-eps_A"
      Type:
         float_array

      Description:
         Quasi particles orbital energies.

      Shape:
         [nmo_A]

   "OrbitalInfo%QP-eps_B"
      Type:
         float_array

      Description:
         Same as QP-eps_A, but for spin B.

      Shape:
         [nmo_A]

   "OrbitalInfo%qscal_A"
      Type:
         float_array

      Description:
         Used only for ZORA. Scaled eps is (eps/(1+qscal)).

      Shape:
         [nmo_A]

   "OrbitalInfo%qscal_B"
      Type:
         float_array

      Description:
         Unrestricted case: same as 'qscal_A', but for spin B.

      Shape:
         [nmo_A]

   "OrbitalInfo%qscalr_A *"
      Type:
         float_array

      Description:
         Spin-orbit data.

   "OrbitalInfo%S-CoreSFO"
      Type:
         float_array

      Description:
         Overlap matrix of both core orthogonalization functions and
         SFOs. Size [nt*(nt+1)/2].

   "OrbitalInfo%S-CoreSFO_B"
      Type:
         float_array

      Description:
         Same as 'S-CoreSFO_A', but for spin B.

   "OrbitalInfo%SFO"
      Type:
         float_array

      Description:
         Coeffs for the symmetrized fragment orbital expressed in
         Cartesian basis functions (BAS) in this symmetry group. Note
         these are core orthogonalized SFOs (CSFOs).

      Shape:
         [nmo_A, nbas]

   "OrbitalInfo%SFO_B"
      Type:
         float_array

      Description:
         Same as SFO, but for spin B.

      Shape:
         [nmo_A, nbas]

   "OrbitalInfo%smx"
      Type:
         float_array

      Description:
         Overlap matrix of both core orthogonalization functions and
         core orthogonalized SFOs (CSFOs). Size [nt*(nt+1)/2].

   "OrbitalInfo%smx_B"
      Type:
         float_array

      Description:
         Same as smx, but for spin B.


OrbitalsCoulombInteraction
--------------------------

KF Section: OrbitalsCoulombInteraction
   **Content:** ?

   "OrbitalsCoulombInteraction%IntEnergy_#"
      Type:
         float

      Description:
         ?

   "OrbitalsCoulombInteraction%nPairs"
      Type:
         int

      Description:
         ?

   "OrbitalsCoulombInteraction%OrbitalIndices_#"
      Type:
         int_array

      Description:
         ?


Ort C energies
--------------

KF Section: Ort C energies
   **Content:** Correlation energies from orthonormalized density.


Ort X energies
--------------

KF Section: Ort X energies
   **Content:** Exchange energies from orthonormalized density.


Ort XC energies
---------------

KF Section: Ort XC energies
   **Content:** XC energies from orthonormalized density.


PartialZora
-----------

KF Section: PartialZora
   **Content:** Data related to the use of the PartialZora
   functionality.

   "PartialZora%active"
      Type:
         bool

      Description:
         True when original PZora is active

   "PartialZora%lshell"
      Type:
         int

      Description:
         shell type (s,p,d,f) for which PZora is active

   "PartialZora%nfrag"
      Type:
         int

      Description:
         number of fragments for which PZora is active

   "PartialZora%nrelso"
      Type:
         bool

      Description:
         True when PZora should produce nonrel. result

   "PartialZora%shellmode"
      Type:
         bool

      Description:
         True when PZora shell mode is active

   "PartialZora%supfrag"
      Type:
         int_array

      Description:
         list of fragments for which PZora is active

      Shape:
         [nfrag]

   "PartialZora%tpot"
      Type:
         string

      Description:
         potential section name on TAPE10 (for PZora)

   "PartialZora%tpotfull"
      Type:
         string

      Description:
         potential section name on TAPE10 (rel)


Point_Charges
-------------

KF Section: Point_Charges
   **Content:** Data related to point charges.


POLTDDFT
--------

KF Section: POLTDDFT
   **Content:** Data related to the PolTD-DFT procedure.


Properties
----------

KF Section: Properties
   **Content:** A collection of properties computed by ADF.

   "Properties%alpha_p"
      Type:
         float_array

      Description:
         ?

   "Properties%Aromaticity Ring #"
      Type:
         float_array

      Description:
         The first value in the array is the ring index (Iring). The
         second value is the multi center index (MCI). (Aromaticity
         indices with QTAIM results)

      Shape:
         [2]

   "Properties%AtomCharge CM5"
      Type:
         float_array

      Description:
         Net atomic charges atomic charges from the Charge Model 5
         (CM5) method. (e.g., the charges for a water molecule might
         be [-0.6, 0.3, 0.3]). Atom order: internal order.

      Unit:
         e

      Shape:
         [Molecule%nAtoms]

   "Properties%AtomCharge Mulliken"
      Type:
         float_array

      Description:
         ?

      Shape:
         [Molecule%nAtoms]

   "Properties%AtomCharge_initial Voronoi"
      Type:
         float_array

      Description:
         Voronoi atomic charges for the Initial (sum-of-fragments)
         density.

      Shape:
         [Molecule%nAtoms]

   "Properties%AtomCharge_SCF Voronoi"
      Type:
         float_array

      Description:
         Voronoi atomic charges for the SCF density.

      Shape:
         [Molecule%nAtoms]

   "Properties%AtomIndex Ring #"
      Type:
         int_array

      Description:
         Indices of atoms in a ring for which the aromaticity indices
         are computed. The aromaticity indices are saved in the
         variable 'Aromaticity Ring #' (Aromaticity indices with QTAIM
         results)

   "Properties%AtomSpinDen Mulliken"
      Type:
         float_array

      Description:
         ?

      Shape:
         [Molecule%nAtoms]

   "Properties%Bader atomic charges"
      Type:
         float_array

      Description:
         Atomic charges computed using the QTAIM approach, atoms in
         the internal ADF order.

   "Properties%Bader atomic dipole moment"
      Type:
         float_array

      Description:
         Atomic dipole moments computed using the QTAIM approach,
         atoms in the internal ADF order.

   "Properties%Bader atomic ele dipole moment"
      Type:
         float_array

      Description:
         Atomic electronic dipole moments computed using the QTAIM
         approach, atoms in the internal ADF order.

   "Properties%Bader atomic entropies"
      Type:
         float_array

      Description:
         ?

   "Properties%Bader atomic nuc dipole moment"
      Type:
         float_array

      Description:
         Atomic nuclear dipole moments computed using the QTAIM
         approach, atoms in the internal ADF order.

   "Properties%Bader atomic quadrupole moment"
      Type:
         float_array

      Description:
         ?

   "Properties%Bader atomic spin densities"
      Type:
         float_array

      Description:
         ?

   "Properties%Bader atomic volumes"
      Type:
         float_array

      Description:
         ?

   "Properties%Bader block n"
      Type:
         int

      Description:
         ?

   "Properties%Bader density"
      Type:
         float

      Description:
         ?

   "Properties%Bader density mat bfunctions"
      Type:
         float_array

      Description:
         ?

   "Properties%Bader ELF"
      Type:
         float_array

      Description:
         ?

   "Properties%Bader Esc"
      Type:
         float_array

      Description:
         ?

      Shape:
         [Molecule%nAtoms]

   "Properties%Bader Eslc"
      Type:
         float_array

      Description:
         ?

      Shape:
         [Molecule%nAtoms]

   "Properties%Bader EVF"
      Type:
         float_array

      Description:
         ?

      Shape:
         [Molecule%nAtoms]

   "Properties%Bader Laplacian"
      Type:
         float_array

      Description:
         ?

   "Properties%Bader MO contrib"
      Type:
         float_array

      Description:
         ?

   "Properties%Bader size nblock"
      Type:
         int

      Description:
         ?

   "Properties%Bader Tc"
      Type:
         float_array

      Description:
         ?

   "Properties%Bader Ts"
      Type:
         float_array

      Description:
         ?

   "Properties%Bader Tsl"
      Type:
         float_array

      Description:
         ?

   "Properties%BP atoms"
      Type:
         int_array

      Description:
         ?

      Shape:
         [BP number of, 3]

   "Properties%BP number of"
      Type:
         int

      Description:
         Number of bond paths (QTAIM).

   "Properties%BP shift"
      Type:
         float_array

      Description:
         (lattice) shifts for start and end atoms

      Shape:
         [3, BP number of, 2]

   "Properties%BP step number"
      Type:
         int_array

      Description:
         Number of steps in the path (QTAIM).

      Shape:
         [BP number of]

   "Properties%BPs and their properties"
      Type:
         float_array

      Description:
         ?

      Shape:
         [BP number of, :, 13]

   "Properties%Cond Linear Response"
      Type:
         float_array

      Description:
         ?

   "Properties%CP code (Rank,Signature)"
      Type:
         float_array

      Description:
         Characterization of the critical points. 1: (3,-3) atom
         critical point. 2: (3,+3) cage critical point. 3: (3,-1) bond
         critical point. 4: (3,+1) ring critical point.

      Shape:
         [CP number of]

   "Properties%CP coordinates"
      Type:
         float_array

      Description:
         Coordinates of the critical points (QTAIM).

      Shape:
         [CP number of, 3]

   "Properties%CP density at"
      Type:
         float_array

      Description:
         Density at the critical points (QTAIM).

      Shape:
         [CP number of]

   "Properties%CP density gradient at"
      Type:
         float_array

      Description:
         Gradient of the density at the critical points (QTAIM).

      Shape:
         [CP number of, 3]

   "Properties%CP density Hessian at"
      Type:
         float_array

      Description:
         Hessian of the density at the critical points (QTAIM).
         Compressed symmetric storage.

      Shape:
         [CP number of, 6]

   "Properties%CP eigenvalues of Hessian"
      Type:
         float_array

      Description:
         Eigenvalues of the Hessian of the density at the critical
         points (QTAIM).

      Shape:
         [CP number of, 3]

   "Properties%CP eigenvectors of Hessian"
      Type:
         float_array

      Description:
         Eigenvectors of the Hessian of the density at the critical
         points (QTAIM).

      Shape:
         [CP number of, 9]

   "Properties%CP number of"
      Type:
         int

      Description:
         Number of critical points for the density (QTAIM).

   "Properties%Dipole"
      Type:
         float_array

      Description:
         Dipole moment.

      Shape:
         [3]

   "Properties%EFG asym. par. eta InputOrder"
      Type:
         float_array

      Description:
         EFG asymmetry parameter eta, which is the difference between
         the lowest 2 principal values of the EFG divided by the
         largest principal value of the EFG, atoms in input order.

      Shape:
         [Molecule%nAtoms]

   "Properties%EFG NQCC (MHz) InputOrder"
      Type:
         float_array

      Description:
         Nuclear Quadrupole Coupling Constant (NQCC) (in MHz) is the
         largest value of the principal values of the EFG (in a.u.)
         times 234.9647 times the nuclear quadrupole moment (in barn
         units), atoms in input order.

      Shape:
         [Molecule%nAtoms]

   "Properties%EFG tensor (au) InputOrder"
      Type:
         float_array

      Description:
         Electric field gradient (EFG) at nuclei (a.u.), atoms in
         input order.

      Shape:
         [3, 3, Molecule%nAtoms]

   "Properties%EFG tensor (MHz) InputOrder"
      Type:
         float_array

      Description:
         Electric field gradient (EFG) at nuclei (MHz), includes
         factor Q/(2I(2I-1)), atoms in input order.

      Shape:
         [3, 3, Molecule%nAtoms]

   "Properties%EFG Vzz (au) InputOrder"
      Type:
         float_array

      Description:
         The largest value of the principal values of the EFG (in
         a.u.), atoms in input order.

      Shape:
         [Molecule%nAtoms]

   "Properties%Electron Density at Nuclei"
      Type:
         float_array

      Description:
         Average electron density at a small sphere around the center
         of a nucleus.

      Shape:
         [Molecule%nAtoms]

   "Properties%Electronegativity"
      Type:
         float_array

      Description:
         ?

      Shape:
         [Molecule%nAtoms]

   "Properties%Electronegativity(omega)"
      Type:
         float_array

      Description:
         ?

      Shape:
         [Molecule%nAtoms]

   "Properties%Electrostatic Pot.at Nuclei"
      Type:
         float_array

      Description:
         Electrostatic Potential at Nuclei. The contribution from the
         nucleus itself is excluded.

      Shape:
         [Molecule%nAtoms]

   "Properties%ESP-CHELPG charges"
      Type:
         float_array

      Description:
         Net atomic charges atomic charges from the ESP Chelpg. Atom
         order: internal order.

      Unit:
         e

      Shape:
         [Molecule%nAtoms]

   "Properties%ESP-RESP charges"
      Type:
         float_array

      Description:
         Net atomic charges atomic charges from the ESP RESP. Atom
         order: internal order.

      Unit:
         e

      Shape:
         [Molecule%nAtoms]

   "Properties%ESR A-iso (au) InputOrder"
      Type:
         float_array

      Description:
         Isotropic value A-tensor (a.u.), not multiplied by g_n/S,
         atoms in input order.

      Shape:
         [Molecule%nAtoms]

   "Properties%ESR A-iso (MHz) InputOrder"
      Type:
         float_array

      Description:
         Isotropic value A-tensor (MHz), includes factor g_n/S, atoms
         in input order.

      Shape:
         [Molecule%nAtoms]

   "Properties%ESR A-tens (au) InputOrder"
      Type:
         float_array

      Description:
         ESR A-tensor (a.u.), not multiplied by g_n/S, atoms in input
         order.

      Shape:
         [3, 3, Molecule%nAtoms]

   "Properties%ESR A-tens (MHz) InputOrder"
      Type:
         float_array

      Description:
         ESR A-tensor (MHz), includes factor g_n/S, atoms in input
         order.

      Shape:
         [3, 3, Molecule%nAtoms]

   "Properties%ESR g-iso"
      Type:
         float

      Description:
         Isotropic value ESR g-tensor.

   "Properties%ESR g-tensor"
      Type:
         float_array

      Description:
         ESR g-tensor.

      Shape:
         [3, 3]

   "Properties%Excited State Dipole"
      Type:
         float_array

      Description:
         Excited state dipole moment.

      Shape:
         [3]

   "Properties%FermiLevel"
      Type:
         float_array

      Description:
         Fermi energy per spin, typically exactly halfway between HOMO
         and LUMO energy per spin.

      Shape:
         [General%nspin]

   "Properties%Fragment Voronoi chrg per irrep"
      Type:
         bool

      Description:
         Whether Voronoi (and other) atomic charges per irreducible
         representation are written to file.

   "Properties%FragmentCharge Hirshfeld"
      Type:
         float_array

      Description:
         Hirshfeld fragment charges.

      Shape:
         [Geometry%nfragm]

   "Properties%FragmentSpin Hirshfeld"
      Type:
         float_array

      Description:
         Hirshfeld fragment spin densities.

      Shape:
         [Geometry%nfragm]

   "Properties%Fukui Fminus"
      Type:
         float_array

      Description:
         ?

      Shape:
         [Molecule%nAtoms]

   "Properties%Fukui Fplus"
      Type:
         float_array

      Description:
         ?

      Shape:
         [Molecule%nAtoms]

   "Properties%GophinatanJug BO between frag"
      Type:
         float_array

      Description:
         Matrix containing the Gopinathan-Jug bond order between
         fragments. Diagonal elements of the BO matrix=?. Atoms order:
         internal order.

      Shape:
         [Geometry%nr of fragments, Geometry%nr of fragments]

   "Properties%Hirshfeld Atomic Charge"
      Type:
         float_array

      Description:
         ?

   "Properties%Hirshfeld Effective Volume"
      Type:
         float_array

      Description:
         ?

   "Properties%Hirshfeld Free Volume"
      Type:
         float_array

      Description:
         ?

   "Properties%Hirshfeld Fuzzy Bond Orders"
      Type:
         float_array

      Description:
         Matrix containing the Hirshfeld Fuzzy Bond Orders.

      Shape:
         [Geometry%nr of fragments, Geometry%nr of fragments]

   "Properties%Hirshfeld Fuzzy Valences"
      Type:
         float_array

      Description:
         Hirshfeld Fuzzy Valences (internal order).

      Shape:
         [Geometry%nr of fragments]

   "Properties%HOMO"
      Type:
         float

      Description:
         Highest occupied molecular orbital (HOMO) energy.

   "Properties%index Bader MO contrib"
      Type:
         int_array

      Description:
         indices to read the Bader MO contrib

   "Properties%IQA atom-atom total"
      Type:
         float_array

      Description:
         Total interaction energy of atoms I and J

      Shape:
         [:]

   "Properties%IQA Coulomb total"
      Type:
         float_array

      Description:
         ?

   "Properties%IQA e-e Coulomb"
      Type:
         float_array

      Description:
         Coulomb interaction energy of electron densities on atoms I
         and J

      Shape:
         [:]

   "Properties%IQA e-e exchange"
      Type:
         float_array

      Description:
         Exchange interaction energy of electron densities on atoms I
         and J

      Shape:
         [:]

   "Properties%IQA e-e total"
      Type:
         float_array

      Description:
         Total interaction energy of electron densities on atoms I and
         J

      Shape:
         [:]

   "Properties%IQA electron-nucleus"
      Type:
         float_array

      Description:
         Interaction energy of the electron density of atom I with the
         nucleus of atom J

      Shape:
         [Molecule%nAtoms, Molecule%nAtoms]

   "Properties%IQA kinetic energy"
      Type:
         float_array

      Description:
         Kinetic energy of all electrons of the atom

      Shape:
         [Molecule%nAtoms]

   "Properties%IQA pairs disp"
      Type:
         float_array

      Description:
         ?

   "Properties%Koopmans DD"
      Type:
         float_array

      Description:
         Fukui Fplus - Fukui Fminus?

      Shape:
         [Molecule%nAtoms]

   "Properties%LI-DI indices"
      Type:
         float_array

      Description:
         The matrix of localization/delocalization indices
         (Aromaticity indices with QTAIM results). Note: atom order
         might be 'internal'?

      Shape:
         [Molecule%nAtoms, Molecule%nAtoms]

   "Properties%LI-DI packed"
      Type:
         float_array

      Description:
         Localization and delocalization indices (matrix elements).
         Order?

   "Properties%LUMO"
      Type:
         float

      Description:
         Lowest unoccupied molecular orbital (LUMO) energy.

   "Properties%Mayer BO between frag"
      Type:
         float_array

      Description:
         Matrix containing the Mayer bond order between fragments.
         Diagonal elements of the BO matrix=?. Atoms order: internal
         order.

      Shape:
         [Geometry%nr of fragments, Geometry%nr of fragments]

   "Properties%MayerBondOrders_A"
      Type:
         float_array

      Description:
         Mayer bond orders matrix. In case of spin-restricted
         calculation, this contains the full bond orders. In case of
         spin-unrestricted, this contains the bond orders for the
         alpha spins. Possibly in internal order? check.

      Shape:
         [Molecule%nAtoms, Molecule%nAtoms]

   "Properties%MayerBondOrders_B"
      Type:
         float_array

      Description:
         Spin-beta Mayer bond orders matrix (only for spin-
         unrestricted calculations). Possibly in internal order?
         check.

      Shape:
         [Molecule%nAtoms, Molecule%nAtoms]

   "Properties%MDC-d charges"
      Type:
         float_array

      Description:
         MDC-d charges reconstruct monopoles and dipoles.

      Shape:
         [Molecule%nAtoms]

   "Properties%MDC-d charges_A"
      Type:
         float_array

      Description:
         Spin alpha MDC-d charges.

      Shape:
         [Molecule%nAtoms]

   "Properties%MDC-d charges_B"
      Type:
         float_array

      Description:
         Spin beta MDC-d charges.

      Shape:
         [Molecule%nAtoms]

   "Properties%MDC-m charges"
      Type:
         float_array

      Description:
         Multipole derived atomic charges (MDC) reconstruct monopoles.

      Shape:
         [Molecule%nAtoms]

   "Properties%MDC-m charges_A"
      Type:
         float_array

      Description:
         Spin alpha MDC-m charges.

      Shape:
         [Molecule%nAtoms]

   "Properties%MDC-m charges_B"
      Type:
         float_array

      Description:
         Spin beta MDC-m charges.

      Shape:
         [Molecule%nAtoms]

   "Properties%MDC-q charges"
      Type:
         float_array

      Description:
         MDC-d charges reconstruct monopoles, dipoles and quadrupoles.

      Shape:
         [Molecule%nAtoms]

   "Properties%MDC-q charges_A"
      Type:
         float_array

      Description:
         Spin alpha MDC-q charges.

      Shape:
         [Molecule%nAtoms]

   "Properties%MDC-q charges_B"
      Type:
         float_array

      Description:
         Spin beta MDC-q charges.

      Shape:
         [Molecule%nAtoms]

   "Properties%Nalewajski1 BO between frag"
      Type:
         float_array

      Description:
         Matrix containing the Nalewajski-Mrozek-1 bond order between
         fragments. Diagonal elements of the BO matrix=?. Atoms order:
         internal order.

      Shape:
         [Geometry%nr of fragments, Geometry%nr of fragments]

   "Properties%Nalewajski2 BO between frag"
      Type:
         float_array

      Description:
         Matrix containing the Nalewajski-Mrozek-1 bond order between
         fragments. Diagonal elements of the BO matrix=?. Atoms order:
         internal order.

      Shape:
         [Geometry%nr of fragments, Geometry%nr of fragments]

   "Properties%Nalewajski3 BO between frag"
      Type:
         float_array

      Description:
         Matrix containing the Nalewajski-Mrozek-3 bond order between
         fragments. Diagonal elements of the BO matrix=?. Atoms order:
         internal order.

      Shape:
         [Geometry%nr of fragments, Geometry%nr of fragments]

   "Properties%NBO natural charges"
      Type:
         float_array

      Description:
         NBO natural charges.

   "Properties%nEntries"
      Type:
         int

      Description:
         Number of properties.

   "Properties%NFOD"
      Type:
         float

      Description:
         NFOD descriptor: Integrated fractional orbital density.

   "Properties%NMR Coupling J const InputOrder"
      Type:
         float_array

      Description:
         NMR Nuclear Spin-spin Coupling Constants, atoms in input
         order.

      Shape:
         [Molecule%nAtoms, Molecule%nAtoms]

   "Properties%NMR Coupling J tens InputOrder"
      Type:
         float_array

      Description:
         NMR Nuclear Spin-spin Coupling tensors, atoms in input order.

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

   "Properties%NMR Coupling K const InputOrder"
      Type:
         float_array

      Description:
         NMR reduced Nuclear Spin-spin Coupling Constants, atoms in
         input order.

      Shape:
         [Molecule%nAtoms, Molecule%nAtoms]

   "Properties%NMR Coupling K tens InputOrder"
      Type:
         float_array

      Description:
         NMR reduced Nuclear Spin-spin Coupling tensors, atoms in
         input order.

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

   "Properties%NMR Shielding Tensor InputOrder"
      Type:
         float_array

      Description:
         NMR chemical shielding tensors, atoms in input order.

      Shape:
         [3, 3, Molecule%nAtoms]

   "Properties%NMR Shieldings InputOrder"
      Type:
         float_array

      Description:
         NMR chemical shieldings, atoms in input order.

      Shape:
         [Molecule%nAtoms]

   "Properties%OverlapPop"
      Type:
         float_array

      Description:
         ?

      Shape:
         [Geometry%nr of fragments, Geometry%nr of fragments, 2]

   "Properties%pNMR Shielding Tensor InputOrder"
      Type:
         float_array

      Description:
         pNMR chemical shielding tensors, paramagnetic molecules,
         atoms in input order.

      Shape:
         [3, 3, Molecule%nAtoms]

   "Properties%pNMR Shieldings InputOrder"
      Type:
         float_array

      Description:
         pNMR chemical shieldings, paramagnetic molecules, atoms in
         input order.

      Shape:
         [Molecule%nAtoms]

   "Properties%pNMR sigma_p InputOrder"
      Type:
         float_array

      Description:
         Temperature dependent part pNMR chemical shieldings,
         paramagnetic molecules, atoms in input order.

      Shape:
         [Molecule%nAtoms]

   "Properties%pNMR sigma_p Tensor InputOrder"
      Type:
         float_array

      Description:
         Temperature dependent part pNMR chemical shielding tensors,
         paramagnetic molecules, atoms in input order.

      Shape:
         [3, 3, Molecule%nAtoms]

   "Properties%pNMR Temperature"
      Type:
         float

      Description:
         Temperature used in the calculation of the temperature
         dependent part pNMR chemical shieldings, paramagnetic
         molecules.

   "Properties%Polarizability"
      Type:
         float_array

      Description:
         Polarizability at first frequency PolarizabilityAtFrequency

      Unit:
         a.u.

      Shape:
         [3, 3]

   "Properties%Polarizability #"
      Type:
         float_array

      Description:
         Polarizability at frequency PolarizabilityAtFrequency #.

      Unit:
         a.u.

      Shape:
         [3, 3]

   "Properties%PolarizabilityAtFrequency"
      Type:
         float

      Description:
         First frequency at which Polarizability is calculated.

      Unit:
         a.u.

   "Properties%PolarizabilityAtFrequency #"
      Type:
         float

      Description:
         Frequency at which Polarizability # is calculated.

      Unit:
         a.u.

   "Properties%PolarizabilityImag"
      Type:
         float_array

      Description:
         Imaginary part polarizability at first frequency
         PolarizabilityAtFrequency.

      Unit:
         a.u.

      Shape:
         [3, 3]

   "Properties%Quadrupole"
      Type:
         float_array

      Description:
         Quadrupole moment (Buckingham convention).

      Shape:
         [6]

   "Properties%RhoDipole"
      Type:
         float_array

      Description:
         Dipole moment from electron density only.

      Shape:
         [3]

   "Properties%RISM box"
      Type:
         float_array

      Description:
         ?

   "Properties%RISM buv"
      Type:
         float_array

      Description:
         ?

   "Properties%RISM cuv"
      Type:
         float_array

      Description:
         ?

   "Properties%RISM epsu"
      Type:
         float_array

      Description:
         ?

   "Properties%RISM ExChemPotential"
      Type:
         float

      Description:
         ?

   "Properties%RISM grid dims"
      Type:
         int_array

      Description:
         ?

   "Properties%RISM guv"
      Type:
         float_array

      Description:
         ?

   "Properties%RISM guv integral #"
      Type:
         float_array

      Description:
         ?

   "Properties%RISM guv rdf #"
      Type:
         float_array

      Description:
         ?

   "Properties%RISM huv"
      Type:
         float_array

      Description:
         ?

   "Properties%RISM Ndata"
      Type:
         int_array

      Description:
         ?

   "Properties%RISM nga"
      Type:
         int

      Description:
         ?

   "Properties%RISM ngk"
      Type:
         int

      Description:
         ?

   "Properties%RISM num plane waves"
      Type:
         int

      Description:
         ?

   "Properties%RISM num solute sites"
      Type:
         int

      Description:
         ?

   "Properties%RISM num solvent sites"
      Type:
         int

      Description:
         ?

   "Properties%RISM PartMolVol[A^3]"
      Type:
         float

      Description:
         ?

   "Properties%RISM qu"
      Type:
         float_array

      Description:
         ?

   "Properties%RISM radial grid #"
      Type:
         float_array

      Description:
         ?

   "Properties%RISM ratu"
      Type:
         float_array

      Description:
         ?

   "Properties%RISM sigu"
      Type:
         float_array

      Description:
         ?

   "Properties%RISM SiteDegeneracy"
      Type:
         int_array

      Description:
         ?

   "Properties%RISM SiteExChemPotential"
      Type:
         float_array

      Description:
         ?

   "Properties%RISM uuv"
      Type:
         float_array

      Description:
         ?

   "Properties%S2calc"
      Type:
         float

      Description:
         Electron spin S**2 expectation value.

   "Properties%S2pure"
      Type:
         float

      Description:
         Exact electron spin S**2 expectation value s(s+1), where s is
         a half-integer value.

   "Properties%Source Function (cp,nuc)"
      Type:
         float_array

      Description:
         ?

   "Properties%SpinDensity_SCF Voronoi"
      Type:
         float_array

      Description:
         Voronoi spin densities for the SCF density.

      Shape:
         [Molecule%nAtoms]

   "Properties%Statistics NPoints"
      Type:
         int

      Description:
         ?

   "Properties%Statistics NPoints Failed"
      Type:
         int

      Description:
         ?

   "Properties%Statistics NPoints Screened"
      Type:
         int

      Description:
         ?

   "Properties%Subtype(#)"
      Type:
         string_fixed_length

      Description:
         Extra detail about the property. For a charge property this
         could be Mulliken.

   "Properties%Type(#)"
      Type:
         string

      Description:
         Type of the property, like energy, gradients, charges, etc.

   "Properties%Value(#)"
      Type:
         float_array

      Description:
         The value(s) of the property.

   "Properties%VDDBondInd"
      Type:
         int_array

      Description:
         Indices of atoms for VVD bond (internal atom order).

      Shape:
         [VDDBonds, 2]

   "Properties%VDDBonds"
      Type:
         int

      Description:
         Number of VDD bonds?

   "Properties%VDDBondVal"
      Type:
         float_array

      Description:
         Values of the VVD bonds.

      Shape:
         [VDDBonds]

   "Properties%Voronoi chrg per irrep"
      Type:
         float_array

      Description:
         Voronoi (and other) atomic charges per irreducible
         representation.

      Shape:
         [Molecule%nAtoms, Symmetry%nsym, 8]


QMFQ
----

KF Section: QMFQ
   **Content:** Why is this in the ams.rkf file and not in the adf.rkf
   file?

   "QMFQ%atoms to index"
      Type:
         int_array

      Description:
         ?

   "QMFQ%atoms to mol label"
      Type:
         int_array

      Description:
         ?

   "QMFQ%charge constraints"
      Type:
         float_array

      Description:
         ?

   "QMFQ%external xyz"
      Type:
         float_array

      Description:
         ?

   "QMFQ%fde atoms to index"
      Type:
         int_array

      Description:
         ?

   "QMFQ%fde atoms to mol label"
      Type:
         int_array

      Description:
         ?

   "QMFQ%fde charge constraints"
      Type:
         float_array

      Description:
         ?

   "QMFQ%fde external xyz"
      Type:
         float_array

      Description:
         ?

   "QMFQ%fde index to mol label"
      Type:
         int_array

      Description:
         ?

   "QMFQ%fde type index"
      Type:
         int_array

      Description:
         ?

   "QMFQ%index to mol label"
      Type:
         int_array

      Description:
         ?

   "QMFQ%type alpha"
      Type:
         float_array

      Description:
         ?

   "QMFQ%type chi"
      Type:
         float_array

      Description:
         ?

   "QMFQ%type eta"
      Type:
         float_array

      Description:
         ?

   "QMFQ%type index"
      Type:
         int_array

      Description:
         ?

   "QMFQ%type name"
      Type:
         string

      Description:
         ?

   "QMFQ%type rmu"
      Type:
         float_array

      Description:
         ?

   "QMFQ%type rq"
      Type:
         float_array

      Description:
         ?


Reference Eigenvector
---------------------

KF Section: Reference Eigenvector
   **Content:** Reference eigenvector to Excited State Geometry
   Optimization.

   "Reference Eigenvector%Eigenvector"
      Type:
         float_array

      Description:
         ?

   "Reference Eigenvector%Energy"
      Type:
         float

      Description:
         ?

   "Reference Eigenvector%nstate"
      Type:
         int

      Description:
         ?


Response Data
-------------

KF Section: Response Data
   **Content:** ?

   "Response Data%npnts"
      Type:
         int

      Description:
         ?

   "Response Data%polarizabilities"
      Type:
         float_array

      Description:
         ?


ResponsePmats
-------------

KF Section: ResponsePmats
   **Content:** response density matrices

   "ResponsePmats%pmatei_X"
      Type:
         float_array

      Description:
         ?

      Shape:
         [vecdimension]

   "ResponsePmats%pmatei_Y"
      Type:
         float_array

      Description:
         ?

      Shape:
         [vecdimension]

   "ResponsePmats%pmatei_Z"
      Type:
         float_array

      Description:
         ?

      Shape:
         [vecdimension]

   "ResponsePmats%vecdimension"
      Type:
         int

      Description:
         size response density matrix


Rose Data
---------

KF Section: Rose Data
   **Content:** ROSE localized orbitals

   "Rose Data%Eigen-Bas_A"
      Type:
         float_array

      Description:
         MO coefficients for the localized orbitals in the
         supermolecular AO basis.

   "Rose Data%eps_A"
      Type:
         float_array

      Description:
         Semicanonical orbital energies (obtained by diagonalizing the
         fragment Fock matrix)

      Unit:
         hartree

   "Rose Data%Fock_RIBO_A"
      Type:
         float_array

      Description:
         Semicanonical Fock matrix (fragment blocks are diagonal)

   "Rose Data%froc_A"
      Type:
         float_array

      Description:
         occupation numbers of the localized orbitals.

   "Rose Data%nfrag"
      Type:
         int

      Description:
         Number of ROSE fragments (can be different from the number of
         ADF input fragments !).

   "Rose Data%nmo_A"
      Type:
         int

      Description:
         Number of localized orbitals.

   "Rose Data%ribo_occ_per_frag_A"
      Type:
         int_array

      Description:
         Number of occupied orbitals for each fragment.

   "Rose Data%ribo_vir_per_frag_A"
      Type:
         int_array

      Description:
         Number of virtual orbitals for each fragment.


RPA energies
------------

KF Section: RPA energies
   **Content:** ?

   "RPA energies%Direct RPA correlation"
      Type:
         float

      Description:
         ?

   "RPA energies%GM Delta P correlation"
      Type:
         float_array

      Description:
         ?

   "RPA energies%RPA correlation"
      Type:
         float

      Description:
         ?

   "RPA energies%RPA exchange"
      Type:
         float

      Description:
         ?

   "RPA energies%RPA xc"
      Type:
         float_array

      Description:
         ?

   "RPA energies%SOS-MP2 correlation"
      Type:
         float

      Description:
         ?

   "RPA energies%SOX"
      Type:
         float

      Description:
         ?


SCF
---

KF Section: SCF
   **Content:** SCF related data


sDFT Energy
-----------

KF Section: sDFT Energy
   **Content:** FDE related data

   "sDFT Energy%Electron electron repulsion"
      Type:
         float_array

      Description:
         Electron electron repulsion.

   "sDFT Energy%Non-additive kinetic energy"
      Type:
         float

      Description:
         Non-additive kinetic energy.

   "sDFT Energy%Non-additive xc energy"
      Type:
         float

      Description:
         Non-additive xc energy.

   "sDFT Energy%Nuclear electron attraction"
      Type:
         float_array

      Description:
         Nuclear-electron attractions.

   "sDFT Energy%Nuclear repulsion"
      Type:
         float_array

      Description:
         Nuclear-nuclear repulsions.

   "sDFT Energy%Subsystem total energies"
      Type:
         float_array

      Description:
         Subsystem total energies.

   "sDFT Energy%Total elel repulsion"
      Type:
         float

      Description:
         Total electron-electron repulsion.

   "sDFT Energy%Total elstat interaction"
      Type:
         float

      Description:
         Total elstat interaction.

   "sDFT Energy%Total interaction energy"
      Type:
         float

      Description:
         Total interaction energy.

   "sDFT Energy%Total nucel attraction"
      Type:
         float

      Description:
         Total nuclear-electron attraction.

   "sDFT Energy%Total nuclear repulsion"
      Type:
         float

      Description:
         Total nuclear-nuclear repulsion.

   "sDFT Energy%Total sDFT energy"
      Type:
         float

      Description:
         Total sDFT energy.


SFO popul
---------

KF Section: SFO popul
   **Content:** SFO population analysis.

   "SFO popul%number of contributions"
      Type:
         int_array

      Description:
         Number of large SFO contributions per MO. Typically size
         [SFOs%number], in spin-orbit coupled calculation size
         [2*SFOs%number].

   "SFO popul%sfo_grosspop"
      Type:
         float_array

      Description:
         Gross populations of both core orthogonalization functions
         and SFOs per symmetry.

   "SFO popul%sfo_index"
      Type:
         int_array

      Description:
         SFO index for each large SFO contribution.

   "SFO popul%sfo_pop"
      Type:
         float_array

      Description:
         Large SFO contributions in MOs.


SFO_Fock
--------

KF Section: SFO_Fock
   **Content:** Fock matrix on SFO basis.


SFO_Overlap
-----------

KF Section: SFO_Overlap
   **Content:** SFO overlap matrix.


SFOs
----

KF Section: SFOs
   **Content:** SFO related data.

   "SFOs%energy"
      Type:
         float_array

      Description:
         Fragment orbital energies.

      Shape:
         [number]

   "SFOs%energy_B"
      Type:
         float_array

      Description:
         Fragment orbital energies, for spin B.

      Shape:
         [number]

   "SFOs%escale"
      Type:
         float_array

      Description:
         ZORA only: scaled ZORA fragment orbital energies.

      Shape:
         [number]

   "SFOs%escale_B"
      Type:
         float_array

      Description:
         ZORA only: scaled ZORA fragment orbital energies for spin B.

      Shape:
         [number]

   "SFOs%fragment"
      Type:
         int_array

      Description:
         Fragment number. Only the number of the first fragment is
         given in case of symmetry-related fragments.

      Shape:
         [number]

   "SFOs%fragorb"
      Type:
         int_array

      Description:
         Fragment orbital number in fragment. Only the number on the
         first fragment is given in case of symmetry-related
         fragments.

      Shape:
         [number]

   "SFOs%fragtype"
      Type:
         lchar_string_array

      Description:
         Fragment type for each SFO.

      Shape:
         [number]

   "SFOs%ifo"
      Type:
         int_array

      Description:
         SFO numbers in symmetry irrep of the total system.

      Shape:
         [number]

   "SFOs%isfo"
      Type:
         int_array

      Description:
         Fragment orbital numbers in symmetry irrep of the fragment.

      Shape:
         [number]

   "SFOs%number"
      Type:
         int

      Description:
         Total number of (symmetrized) fragment orbitals (SFOs).

   "SFOs%occupation"
      Type:
         float_array

      Description:
         Fragment orbital occupation numbers.

      Shape:
         [number]

   "SFOs%occupation_B"
      Type:
         float_array

      Description:
         Fragment orbital occupation numbers, for spin B.

      Shape:
         [number]

   "SFOs%site_energy"
      Type:
         float_array

      Description:
         Site energy.

      Shape:
         [number]

   "SFOs%site_energy_B"
      Type:
         float_array

      Description:
         Site energies, for spin B.

      Shape:
         [number]

   "SFOs%site_lowdin_energy"
      Type:
         float_array

      Description:
         Site Lowdin energies

      Shape:
         [number]

   "SFOs%site_lowdin_energy_B"
      Type:
         float_array

      Description:
         Site Lowdin energies, for spin B

      Shape:
         [number]

   "SFOs%subspecies"
      Type:
         lchar_string_array

      Description:
         Fragment orbital symmetry label including subspecies for each
         SFO.

      Shape:
         [number]


Spin operator matrix
--------------------

KF Section: Spin operator matrix
   **Content:** Spin operator matrix.


Spin_orbit
----------

KF Section: Spin_orbit
   **Content:** Section for spin-orbit coupling.

   "Spin_orbit%Bcoef"
      Type:
         float_array

      Description:
         Arrays with B-coefficients as given in PhD thesis J.G.
         Snijders (1979) p102.

   "Spin_orbit%Hirshfeld_MVEC_#"
      Type:
         float_array

      Description:
         Hirshfeld fragment spin magnetization in direction #
         (1=X,2=Y,3=Z). If fragments are atoms, atoms are in internal
         order.

      Shape:
         [Molecule%nAtoms]

   "Spin_orbit%Mulliken_MVEC_#"
      Type:
         float_array

      Description:
         Mulliken atomic spin magnetization in direction #
         (1=X,2=Y,3=Z) per l-value (S,P,D,F), atoms in input order.

      Shape:
         [4, Molecule%nAtoms]

   "Spin_orbit%Voronoi_RestCell_MVEC_#"
      Type:
         float_array

      Description:
         Voronoi atomic spin magnetization outside atomic sphere in
         rest of Voronoi cell in direction # (1=X,2=Y,3=Z)

      Shape:
         [Molecule%nAtoms]

   "Spin_orbit%Voronoi_Sphere_MVEC_#"
      Type:
         float_array

      Description:
         Voronoi atomic spin magnetization inside atomic sphere in
         direction # (1=X,2=Y,3=Z)

      Shape:
         [Molecule%nAtoms]


SUB1!*
------

KF Section: SUB1!*
   **Content:** Data for SUBEXCI.


SUB2!*
------

KF Section: SUB2!*
   **Content:** Data for SUBEXCI.


SUBEXCI
-------

KF Section: SUBEXCI
   **Content:** Data for SUBEXCI.


SUBRESP
-------

KF Section: SUBRESP
   **Content:** SUBRESP

   "SUBRESP%SUB1_respp"
      Type:
         float_array

      Description:
         ?

   "SUBRESP%SUB2_respp"
      Type:
         float_array

      Description:
         ?


SumFrag C energies
------------------

KF Section: SumFrag C energies
   **Content:** Sum of fragment correlation energies.


SumFrag X energies
------------------

KF Section: SumFrag X energies
   **Content:** Sum of fragment exchange energies.


SumFrag XC energies
-------------------

KF Section: SumFrag XC energies
   **Content:** Sum of fragment XC energies.


SymFit
------

KF Section: SymFit
   **Content:** Data for the STO fit procedure.


Symmetry
--------

KF Section: Symmetry
   **Content:** Data related to the symmetry of the molecule.

   "Symmetry%faith"
      Type:
         float_array

      Description:
         The symmetry operator matrices.

      Shape:
         [3, 3, nogr]

   "Symmetry%grouplabel"
      Type:
         string

      Description:
         Schoenflies symbol of the symmetry group.

   "Symmetry%idcg"
      Type:
         int_array

      Description:
         Array with for each combination of a rel. symmetry and a non-
         relativistic one a 1 if this non-relat. symmetry is in the
         rel. symmetry else a 0.

      Shape:
         [nrsym, nsym]

   "Symmetry%igr"
      Type:
         int

      Description:
         Point group identification number. 1: atom, 10: c(lin), 20:
         d(lin), 30: t(d), 60: o(h), 100: c(n), 200: c(nh), 400:
         c(nv), 450: d(n), 500: d(nh), 600: d(nd), 700: c(i), 800:
         c(s), 999: nosym

   "Symmetry%isingtrip excitations"
      Type:
         int

      Description:
         Integer indicating what kind of TD-DFT excitations are
         calculated.

   "Symmetry%ja1ok"
      Type:
         int_array

      Description:
         An array (1:npeq), with values 0 or 1. 1=the pair density can
         be fitted using A1 fit functions only. 0=all fit functions
         (on the involved atoms) are to be used. The value 1 may arise
         because of symmetry properties, or because the distance
         between the atoms is so large that the inaccuracy from using
         only A1 fit functions can be neglected.

      Shape:
         [npeq]

   "Symmetry%jasym"
      Type:
         int_array

      Description:
         An array that runs over the npeq sets of equivalent atom
         pairs. Its value gives for the indicated the set the number
         of pairs in that set.

      Shape:
         [npeq]

   "Symmetry%jjsym"
      Type:
         int_array

      Description:
         An array that runs over the npeq sets of symmetry equivalent
         atom pairs. Its value gives for the indicated set the index
         of a (c.f. the first) atom pair in that set.

   "Symmetry%jsyml"
      Type:
         int_array

      Description:
         For each of the nsym representations: if it belongs to a one-
         dimensional irrep, the value is 1, otherwise: for the first
         subspecies in the irrep the value is the dimension of the
         irrep, for the other subspecies in the same irrep the value
         is 0.

      Shape:
         [nsym]

   "Symmetry%lnoci"
      Type:
         bool

      Description:
         If symmetry is NOSYM or C(I) lnoci = true, otherwise false.

   "Symmetry%lrep2do excitations"
      Type:
         bool_array

      Description:
         Which irrep subspecies [irrep,subspecies] calculated in TD-
         DFT excitations.

      Shape:
         [20, 5]

   "Symmetry%lrep2do excitations ST"
      Type:
         bool_array

      Description:
         Which irrep subspecies [irrep,subspecies] calculated in TD-
         DFT singlet-triplet excitations.

      Shape:
         [20, 5]

   "Symmetry%napp"
      Type:
         int_array

      Description:
         An array that stores for each atom the number of the symmetry
         set it belongs to.

      Shape:
         [Geometry%nnuc]

   "Symmetry%ncbs"
      Type:
         int_array

      Description:
         The number of core orthogonalization functions in the
         corresponding irrep.

      Shape:
         [nsym]

   "Symmetry%ndim excitations"
      Type:
         int_array

      Description:
         Dimension (number of subspecies) of the irreps used in TD-DFT
         excitations.

      Shape:
         [nsym excitations]

   "Symmetry%nfcn"
      Type:
         int_array

      Description:
         Number of primitive functions in the corresponding irrep.

      Shape:
         [nsym]

   "Symmetry%ngr"
      Type:
         int

      Description:
         One of the integer-code components that fix the symmetry
         group. See routine adf/maisya

   "Symmetry%noat"
      Type:
         int_array

      Description:
         Map between normal list of atoms and symmetry sets.

      Shape:
         [Geometry%nnuc]

   "Symmetry%nogr"
      Type:
         int

      Description:
         The number of symmetry operators. NB, for the special cases
         of infinite symmetries, only the operators corresponding to
         finite elements are counted. Therefore, ATOM has nogr=1 (only
         the unit operator); C(LIN) has nogr=1, D(LIN) has nogr=2

   "Symmetry%norb"
      Type:
         int_array

      Description:
         For each of the nsym representations the number of basis
         function combinations (SFOs) that belong to it.

      Shape:
         [nsym]

   "Symmetry%norboc"
      Type:
         int_array

      Description:
         An array (-2:2,nsym). The column runs over the symmetry
         representations. The positive row indices (1,2) specify for
         spin-A and spin-B (the latter only if the calculation is
         spin-unrestricted), the highest non-empty orbital. The
         negative indices (-1,-2) specify for spin-A and spin-B (if
         the unrestricted fragment option is used) the total number of
         non-empty SFOs. The zero row index specifies the number of
         non-empty SFOs, before applying any fragment occupation
         changes.

   "Symmetry%notyps"
      Type:
         int_array

      Description:
         For each set of symmetry equivalent atoms, the atom type to
         which the set belongs.

      Shape:
         [nsetat]

   "Symmetry%npeq"
      Type:
         int

      Description:
         The number of symmetry unique pairs of atoms.

   "Symmetry%nratst"
      Type:
         int_array

      Description:
         Number of atoms in each set of symmetry equivalent atoms.

      Shape:
         [nsetat]

   "Symmetry%nrorb"
      Type:
         int_array

      Description:
         For each of the nrsym double group representations the number
         of spinors that belong to it.

      Shape:
         [nrsym]

   "Symmetry%nroroc"
      Type:
         int_array

      Description:
         The indices (1,irsym) specifies for each double group irrep
         irsym the highest non-empty spinor. Indices (2,irsym) unused.

      Shape:
         [2, nrsym]

   "Symmetry%nrsym"
      Type:
         int

      Description:
         Number of double group irreps.

   "Symmetry%nsetat"
      Type:
         int

      Description:
         Number of sets of symmetry equivalent atoms.

   "Symmetry%nsym"
      Type:
         int

      Description:
         Number of irreps.

   "Symmetry%nsym excitations"
      Type:
         int

      Description:
         Number of irreps used in TD-DFT excitations.

   "Symmetry%nsymdav excitations"
      Type:
         int_array

      Description:
         Calculated nr of TD-DFT excitations for each irrep subspecies
         [irrep,subspecies].

      Shape:
         [20, 5]

   "Symmetry%nsymdav excitations ST"
      Type:
         int_array

      Description:
         Calculated nr of TD-DFT singlet-triplet excitations for each
         irrep subspecies [irrep,subspecies].

      Shape:
         [20, 5]

   "Symmetry%nsymden excitations"
      Type:
         int_array

      Description:
         Maximum nr of TD-DFT excitations for each irrep subspecies
         [irrep,subspecies].

      Shape:
         [20, 5]

   "Symmetry%ntr"
      Type:
         int_array

      Description:
         For each atom A and each symmetry operator R, the atom onto
         with A is mapped by R. The row index runs over all symmetry
         operators, the column index over the atoms.

      Shape:
         [nogr, Geometry%nnuc]

   "Symmetry%ntr_setat"
      Type:
         int_array

      Description:
         A condensed variety of array ntr: the columns are not the
         atoms, but the nsetat sets of symmetry equivalent atoms. The
         value is the index of the atom, onto which a representative
         (c.f. the first) atom of the indicated symmetry set is mapped
         by the given symmetry operator.

   "Symmetry%rep-D"
      Type:
         int

      Description:
         max. length of array for repr. matrices.

   "Symmetry%rep-I"
      Type:
         float_array

      Description:
         Imaginary part array with double group repr. matrices.

      Shape:
         [rep-D+1]

   "Symmetry%rep-R"
      Type:
         float_array

      Description:
         Real part array with double group repr. matrices.

      Shape:
         [rep-D+1]

   "Symmetry%rep-S"
      Type:
         float_array

      Description:
         Representation matrices for single group.

      Shape:
         [nogr, nogr]

   "Symmetry%repr"
      Type:
         float_array

      Description:
         Representation matrices.

   "Symmetry%reprdim"
      Type:
         int_array

      Description:
         Dimension (number of subspecies) of the double-group
         irreducible representation.

      Shape:
         [nrsym]

   "Symmetry%symlab"
      Type:
         lchar_string_array

      Description:
         Labels of the irreps.

      Shape:
         [nsym]

   "Symmetry%symlab excitations"
      Type:
         lchar_string_array

      Description:
         Labels of the irreps used in TD-DFT excitations.

      Shape:
         [nsym excitations]

   "Symmetry%symlabr"
      Type:
         lchar_string_array

      Description:
         Labels of the double group irreps.

      Shape:
         [nrsym]

   "Symmetry%vecdimension excitations"
      Type:
         int

      Description:
         Maximum number of the dimension of an eigenvector in TD-DFT
         excitations.


Thermodynamics
--------------

KF Section: Thermodynamics
   **Content:** Thermodynamic properties computed from normal modes.

   "Thermodynamics%Enthalpy"
      Type:
         float_array

      Description:
         Enthalpy.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Entropy rotational"
      Type:
         float_array

      Description:
         Rotational contribution to the entropy.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Entropy total"
      Type:
         float_array

      Description:
         Total entropy.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Entropy translational"
      Type:
         float_array

      Description:
         Translational contribution to the entropy.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Entropy vibrational"
      Type:
         float_array

      Description:
         Vibrational contribution to the entropy.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Gibbs free Energy"
      Type:
         float_array

      Description:
         Gibbs free energy.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Heat Capacity rotational"
      Type:
         float_array

      Description:
         Rotational contribution to the heat capacity.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Heat Capacity total"
      Type:
         float_array

      Description:
         Total heat capacity.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Heat Capacity translational"
      Type:
         float_array

      Description:
         Translational contribution to the heat capacity.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Heat Capacity vibrational"
      Type:
         float_array

      Description:
         Vibrational contribution to the heat capacity.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Inertia direction vectors"
      Type:
         float_array

      Description:
         Inertia direction vectors.

      Shape:
         [3, 3]

   "Thermodynamics%Internal Energy rotational"
      Type:
         float_array

      Description:
         Rotational contribution to the internal energy.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Internal Energy total"
      Type:
         float_array

      Description:
         Total internal energy.

      Unit:
         a.u.

   "Thermodynamics%Internal Energy translational"
      Type:
         float_array

      Description:
         Translational contribution to the internal energy.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Internal Energy vibrational"
      Type:
         float_array

      Description:
         Vibrational contribution to the internal energy.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%lowFreqEntropy"
      Type:
         float_array

      Description:
         Entropy contributions from low frequencies (see
         'lowFrequencies').

      Unit:
         a.u.

      Shape:
         [nLowFrequencies]

   "Thermodynamics%lowFreqHeatCapacity"
      Type:
         float_array

      Description:
         Heat capacity contributions from low frequencies (see
         'lowFrequencies').

      Unit:
         a.u.

      Shape:
         [nLowFrequencies]

   "Thermodynamics%lowFreqInternalEnergy"
      Type:
         float_array

      Description:
         Internal energy contributions from low frequencies (see
         'lowFrequencies').

      Unit:
         a.u.

      Shape:
         [nLowFrequencies]

   "Thermodynamics%lowFrequencies"
      Type:
         float_array

      Description:
         Frequencies below 20 cm^-1 (contributions from frequencies
         below 20 cm^-1 are not included in vibrational sums, and are
         saved separately to 'lowFreqEntropy', 'lowFreqInternalEnergy'
         and 'lowFreqInternalEnergy'). Note: this does not apply to
         RRHO-corrected quantities.

      Unit:
         cm^-1

      Shape:
         [nLowFrequencies]

   "Thermodynamics%Moments of inertia"
      Type:
         float_array

      Description:
         Moments of inertia.

      Unit:
         a.u.

      Shape:
         [3]

   "Thermodynamics%nLowFrequencies"
      Type:
         int

      Description:
         Number of elements in the array lowFrequencies.

   "Thermodynamics%nTemperatures"
      Type:
         int

      Description:
         Number of temperatures.

   "Thermodynamics%Pressure"
      Type:
         float

      Description:
         Pressure used.

      Unit:
         atm

   "Thermodynamics%RRHOCorrectedHeatCapacity"
      Type:
         float_array

      Description:
         Heat capacity T*S corrected using the 'low vibrational
         frequency free rotor interpolation corrections'.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%RRHOCorrectedInternalEnergy"
      Type:
         float_array

      Description:
         Internal energy T*S corrected using the 'low vibrational
         frequency free rotor interpolation corrections'.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%RRHOCorrectedTS"
      Type:
         float_array

      Description:
         T*S corrected using the 'low vibrational frequency free rotor
         interpolation corrections'.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%Temperature"
      Type:
         float_array

      Description:
         List of temperatures at which properties are calculated.

      Unit:
         a.u.

      Shape:
         [nTemperatures]

   "Thermodynamics%TS"
      Type:
         float_array

      Description:
         T*S, i.e. temperature times entropy.

      Unit:
         a.u.

      Shape:
         [nTemperatures]


Total C energies
----------------

KF Section: Total C energies
   **Content:** Total correlation energies.


Total Energy
------------

KF Section: Total Energy
   **Content:** Data related to a total energy calculation.


Total X energies
----------------

KF Section: Total X energies
   **Content:** Total exchange energies.


Total XC energies
-----------------

KF Section: Total XC energies
   **Content:** Total XC energies.


TransferIntegrals
-----------------

KF Section: TransferIntegrals
   **Content:** Charge transfer integrals relevant for hole or
   electron mobility calculations. Electronic coupling V (also known
   as effective (generalized) transfer integrals J_eff) V =
   (J-S(e1+e2)/2)/(1-S^2). For electron mobility calculations the
   fragment LUMOs are considered. For hole mobility calculations the
   fragment HOMOs are considered.

   "TransferIntegrals%Determinant"
      Type:
         float

      Description:
         Determinant related to overlap integrals used in ADF
         FOCDFT%electrontransfer.

   "TransferIntegrals%e1(electron)"
      Type:
         float

      Description:
         Site energy LUMO fragment 1.

      Unit:
         hartree

   "TransferIntegrals%e1(hole)"
      Type:
         float

      Description:
         Site energy HOMO fragment 1.

      Unit:
         hartree

   "TransferIntegrals%e2(electron)"
      Type:
         float

      Description:
         Site energy LUMO fragment 2.

      Unit:
         hartree

   "TransferIntegrals%e2(hole)"
      Type:
         float

      Description:
         Site energy HOMO fragment 2.

      Unit:
         hartree

   "TransferIntegrals%Electronic coupling"
      Type:
         float

      Description:
         Electronic coupling calculated by ADF
         FOCDFT%electrontransfer.

   "TransferIntegrals%J(charge recombination 12)"
      Type:
         float

      Description:
         Charge transfer integral HOMO fragment 1 - LUMO fragment 2
         for charge recombination 1-2.

      Unit:
         hartree

   "TransferIntegrals%J(charge recombination 21)"
      Type:
         float

      Description:
         Charge transfer integral LUMO fragment 1 - HOMO fragment 2
         for charge recombination 2-1.

      Unit:
         hartree

   "TransferIntegrals%J(electron)"
      Type:
         float

      Description:
         Charge transfer integral LUMO fragment 1 - LUMO fragment 2
         for electron transfer.

      Unit:
         hartree

   "TransferIntegrals%J(hole)"
      Type:
         float

      Description:
         Charge transfer integral HOMO fragment 1 - HOMO fragment 2
         for hole transfer.

      Unit:
         hartree

   "TransferIntegrals%S(charge recombination 12)"
      Type:
         float

      Description:
         Overlap integral HOMO fragment 1 - LUMO fragment 2 for charge
         recombination 1-2.

   "TransferIntegrals%S(charge recombination 21)"
      Type:
         float

      Description:
         Overlap integral LUMO fragment 1 - HOMO fragment 2 for charge
         recombination 2-1.

   "TransferIntegrals%S(electron)"
      Type:
         float

      Description:
         Overlap integral LUMO fragment 1 - LUMO fragment 2.

   "TransferIntegrals%S(hole)"
      Type:
         float

      Description:
         Overlap integral HOMO fragment 1 - HOMO fragment 2.

   "TransferIntegrals%V(charge recombination 12)"
      Type:
         float

      Description:
         Effective charge transfer integral HOMO fragment 1 - LUMO
         fragment 2 for charge recombination 1-2.

      Unit:
         hartree

   "TransferIntegrals%V(charge recombination 21)"
      Type:
         float

      Description:
         Effective charge transfer integral LUMO fragment 1 - HOMO
         fragment 2 for charge recombination 2-1.

      Unit:
         hartree

   "TransferIntegrals%V(electron)"
      Type:
         float

      Description:
         Effective transfer integral LUMO fragment 1 - LUMO fragment 2
         for electron transfer.

      Unit:
         hartree

   "TransferIntegrals%V(hole)"
      Type:
         float

      Description:
         Effective transfer integral HOMO fragment 1 - HOMO fragment 2
         for hole transfer.

      Unit:
         hartree

   "TransferIntegrals%Vtot(charge recombination 12)"
      Type:
         float

      Description:
         Total electronic coupling for charge recombination 1-2.

      Unit:
         hartree

   "TransferIntegrals%Vtot(charge recombination 21)"
      Type:
         float

      Description:
         Total electronic coupling for charge recombination 2-1.

      Unit:
         hartree

   "TransferIntegrals%Vtot(electron)"
      Type:
         float

      Description:
         Total electronic coupling for electron transfer.

      Unit:
         hartree

   "TransferIntegrals%Vtot(hole)"
      Type:
         float

      Description:
         Total electronic coupling for hole transfer.

      Unit:
         hartree


VCDTools
--------

KF Section: VCDTools
   **Content:** VCDTools data: VCD analysis.


Vibrations
----------

KF Section: Vibrations
   **Content:** Information related to molecular vibrations.

   "Vibrations%ExcitedStateLifetime"
      Type:
         float

      Description:
         Raman excited state lifetime.

      Unit:
         hartree

   "Vibrations%ForceConstants"
      Type:
         float_array

      Description:
         The force constants of the vibrations.

      Unit:
         hartree/bohr^2

      Shape:
         [nNormalModes]

   "Vibrations%Frequencies[cm-1]"
      Type:
         float_array

      Description:
         The vibrational frequencies of the normal modes.

      Unit:
         cm^-1

      Shape:
         [nNormalModes]

   "Vibrations%Intensities[km/mol]"
      Type:
         float_array

      Description:
         The intensity of the normal modes.

      Unit:
         km/mol

      Shape:
         [nNormalModes]

   "Vibrations%IrReps"
      Type:
         lchar_string_array

      Description:
         Symmetry symbol of the normal mode.

      Shape:
         [nNormalModes]

   "Vibrations%ModesNorm2"
      Type:
         float_array

      Description:
         Norms of the rigid motions.

      Shape:
         [nNormalModes+nRigidModes]

   "Vibrations%ModesNorm2*"
      Type:
         float_array

      Description:
         Norms of the rigid motions (for a given irrep...?).

      Shape:
         [nNormalModes+nRigidModes]

   "Vibrations%nNormalModes"
      Type:
         int

      Description:
         Number of normal modes.

   "Vibrations%NoWeightNormalMode(#)"
      Type:
         float_array

      Description:
         ?.

      Shape:
         [3, Molecule%nAtoms]

   "Vibrations%NoWeightRigidMode(#)"
      Type:
         float_array

      Description:
         ?

      Shape:
         [3, Molecule%nAtoms]

   "Vibrations%nRigidModes"
      Type:
         int

      Description:
         Number of rigid modes.

   "Vibrations%nSemiRigidModes"
      Type:
         int

      Description:
         Number of semi-rigid modes.

   "Vibrations%PVDOS"
      Type:
         float_array

      Description:
         Partial vibrational density of states.

      Values range:
         [0.0, 1.0]

      Shape:
         [nNormalModes, Molecule%nAtoms]

   "Vibrations%RamanDepolRatioLin"
      Type:
         float_array

      Description:
         Raman depol ratio (lin).

      Shape:
         [nNormalModes]

   "Vibrations%RamanDepolRatioNat"
      Type:
         float_array

      Description:
         Raman depol ratio (nat).

      Shape:
         [nNormalModes]

   "Vibrations%RamanIncidentFreq"
      Type:
         float

      Description:
         Raman incident light frequency.

      Unit:
         hartree

   "Vibrations%RamanIntens[A^4/amu]"
      Type:
         float_array

      Description:
         Raman intensities

      Unit:
         A^4/amu

      Shape:
         [nNormalModes]

   "Vibrations%ReducedMasses"
      Type:
         float_array

      Description:
         The reduced masses of the normal modes.

      Unit:
         a.u.

      Values range:
         [0, '\infinity']

      Shape:
         [nNormalModes]

   "Vibrations%RotationalStrength"
      Type:
         float_array

      Description:
         The rotational strength of the normal modes.

      Shape:
         [nNormalModes]

   "Vibrations%TransformationMatrix"
      Type:
         float_array

      Description:
         ?

      Shape:
         [3, Molecule%nAtoms, nNormalModes]

   "Vibrations%VROACIDBackward"
      Type:
         float_array

      Description:
         VROA Circular Intensity Differential: Backward scattering.

      Unit:
         10⁻3

      Shape:
         [nNormalModes]

   "Vibrations%VROACIDDePolarized"
      Type:
         float_array

      Description:
         VROA Circular Intensity Differential: Depolarized scattering.

      Unit:
         10⁻3

      Shape:
         [nNormalModes]

   "Vibrations%VROACIDForward"
      Type:
         float_array

      Description:
         VROA Circular Intensity Differential: Forward scattering.

      Unit:
         10⁻3

      Shape:
         [nNormalModes]

   "Vibrations%VROACIDPolarized"
      Type:
         float_array

      Description:
         VROA Circular Intensity Differential: Polarized scattering.

      Unit:
         10⁻3

      Shape:
         [nNormalModes]

   "Vibrations%VROADeltaBackward"
      Type:
         float_array

      Description:
         VROA Intensity: Backward scattering.

      Unit:
         10⁻3 A^4/amu

      Shape:
         [nNormalModes]

   "Vibrations%VROADeltaDePolarized"
      Type:
         float_array

      Description:
         VROA Intensity: Depolarized scattering.

      Unit:
         10⁻3 A^4/amu

      Shape:
         [nNormalModes]

   "Vibrations%VROADeltaForward"
      Type:
         float_array

      Description:
         VROA Intensity: Forward scattering.

      Unit:
         10⁻3 A^4/amu

      Shape:
         [nNormalModes]

   "Vibrations%VROADeltaPolarized"
      Type:
         float_array

      Description:
         VROA Intensity: Polarized scattering.

      Unit:
         10⁻3 A^4/amu

      Shape:
         [nNormalModes]

   "Vibrations%ZeroPointEnergy"
      Type:
         float

      Description:
         Vibrational zero-point energy.

      Unit:
         hartree


XAS DATA
--------

KF Section: XAS DATA
   **Content:** XAS data.


XCRangeSeparated
----------------

KF Section: XCRangeSeparated
   **Content:** ?

   "XCRangeSeparated%CAMTypeCalculation"
      Type:
         bool

      Description:
         ?

   "XCRangeSeparated%currentRegion"
      Type:
         int

      Description:
         ?

   "XCRangeSeparated%DFTLongRange"
      Type:
         bool

      Description:
         ?

   "XCRangeSeparated%DFTOnly"
      Type:
         bool

      Description:
         ?

   "XCRangeSeparated%ExactLongRange"
      Type:
         bool

      Description:
         ?

   "XCRangeSeparated%ExcludeHF"
      Type:
         bool

      Description:
         ?

   "XCRangeSeparated%HFOnly"
      Type:
         bool

      Description:
         ?

   "XCRangeSeparated%RangeSeparated"
      Type:
         bool

      Description:
         ?

   "XCRangeSeparated%RangeSepline"
      Type:
         string

      Description:
         ?

   "XCRangeSeparated%Region_coefficient"
      Type:
         float_array

      Description:
         ?

      Shape:
         [10]

   "XCRangeSeparated%Region_gamma"
      Type:
         float_array

      Description:
         ?

      Shape:
         [10]

   "XCRangeSeparated%Region_IsDFT"
      Type:
         bool_array

      Description:
         ?

      Shape:
         [10]

   "XCRangeSeparated%Region_IsExactExchange"
      Type:
         bool_array

      Description:
         ?

      Shape:
         [10]


XES DATA
--------

KF Section: XES DATA
   **Content:** XES data.


ZFS
---

KF Section: ZFS
   **Content:** ?

   "ZFS%Dtensor"
      Type:
         float_array

      Description:
         ?

   "ZFS%DtensorDiag"
      Type:
         float_array

      Description:
         ?

   "ZFS%ZFSPrincipleAxis"
      Type:
         float_array

      Description:
         ?


ZlmFit_*
--------

KF Section: ZlmFit_*
   **Content:** Data related to the density fitting procedure
   (ZlmFit).


ZlmFitConfig
------------

KF Section: ZlmFitConfig
   **Content:** Configuration options for the Zlm density fit.

   "ZlmFitConfig%densityThresh"
      Type:
         float_array

      Description:
         Threshold for the density.

      Shape:
         [nAtoms]

   "ZlmFitConfig%gridAngOrder"
      Type:
         int_array

      Description:
         Angular order (Lebedev grid) per atom.

      Shape:
         [nAtoms]

   "ZlmFitConfig%lMaxExpansion"
      Type:
         int_array

      Description:
         Maximum l-value for the fit functions per atom.

      Shape:
         [nAtoms]

   "ZlmFitConfig%nAtoms"
      Type:
         int

      Description:
         Number of atoms.

   "ZlmFitConfig%nRadialPoints"
      Type:
         int_array

      Description:
         Number of radial points per atom.

      Shape:
         [nAtoms]

   "ZlmFitConfig%partitionFunThresh"
      Type:
         float_array

      Description:
         Threshold for the partition function.

      Shape:
         [nAtoms]

   "ZlmFitConfig%partitionSizeAdjustment"
      Type:
         bool

      Description:
         Atom dependent partition size?

   "ZlmFitConfig%potentialThresh"
      Type:
         float_array

      Description:
         Threshold for the potential.

      Unit:
         a.u.

      Shape:
         [nAtoms]

   "ZlmFitConfig%pruning"
      Type:
         bool

      Description:
         Whether or not to prune.

   "ZlmFitConfig%pruningGridAngOrder"
      Type:
         int

      Description:
         ?.

   "ZlmFitConfig%pruningL"
      Type:
         int

      Description:
         ?.

   "ZlmFitConfig%pruningThreshDist"
      Type:
         float

      Description:
         Distance threshold for pruning.

      Unit:
         bohr
