KF output files¶
Accessing KF files¶
KF files are Direct Access binary files. KF stands for Keyed File: KF files are keyword oriented, which makes them easy to process by simple procedures. Internally all the data on KF files is organized into sections containing variables, so each datum on the file can be identified by the combination of section and variable.
All KF files can be opened using the KFbrowser GUI program:
$AMSBIN/kfbrowser path/to/ams.rkf
By default KFbrowser shows a just a curated summary of the results on the file, but you can make it show the raw section and variable structure by switching it to expert mode. To do this, click on File → Expert Mode or press ctrl/cmd + e.
KF files can be opened and read with Command line tools.
For working with the data from KF files, it is often useful to be able to read them from Python. Using the AMS Python Stack, this can easily be done with the AKFReader class:
>>> from scm.akfreader import AKFReader
>>> kf = AKFReader("path/to/ams.rkf")
>>> "Molecule%Coords" in kf
True
>>> kf.description("Molecule%Coords")
{
'_type': 'float_array',
'_shape': [3, 'nAtoms'],
'_comment': 'Coordinates of the nuclei (x,y,z)',
'_unit': 'Bohr'
}
>>> kf.read("Molecule%Coords")
array([[-11.7770694 , -4.19739597, 0.04934546],
[ -9.37471321, -2.63234227, -0.13448698],
...
[ 10.09508738, -1.06191208, 1.45286913],
[ 10.11689333, -1.5080196 , -1.87916127]])
Tip
For a full overview of the available methods in AKFReader, see the AKFReader API documentation.
Sections and variables on dftb.rkf¶
- AMSResults
Section content: Generic results of the DFTB evaluation.
AMSResults%AAT_Transpose- Type
float_array
- Description
VCD atomic axial tensors (AATs).
- Shape
[3, 3, Molecule%nAtoms]
AMSResults%BondInfo- Type
subsection
- Description
FIXME: this section should include the file shared/ArchivedBondInfo.json, but there is a problem: the variable ‘BondInfo.LatticeDisplacements@dim’ is longer than 32 characters (the KF limit) and this messes up things. For now I’ll just ignore all the variables in here…
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%Orders- Type
archived_float_array
- Description
The bond orders.
AMSResults%BulkModulus- Type
float
- Description
The Bulk modulus (conversion factor from hartree/bohr^3 to GPa: 29421.026)
- Unit
hartree/bohr^3
AMSResults%Charges- Type
float_array
- Description
Net atomic charges as computed by the engine (for example, the Charges for a water molecule might be [-0.6, 0.3, 0.3]). The method used to compute these atomic charges depends on the engine.
- Unit
e
- Shape
[Molecule%nAtoms]
AMSResults%DipoleGradients- Type
float_array
- Description
Derivative of the dipole moment with respect to nuclear displacements.
- Shape
[3, 3, Molecule%nAtoms]
AMSResults%DipoleMoment- Type
float_array
- Description
Dipole moment vector (x,y,z)
- Unit
e*bohr
- Shape
[3]
AMSResults%ElasticTensor- Type
float_array
- Description
The elastic tensor in Voigt notation (6x6 matrix for 3D periodic systems, 3x3 matrix for 2D periodic systems, 1x1 matrix for 1D periodic systems).
- Unit
hartree/bohr^nLatticeVectors
- Shape
[:, :]
AMSResults%Energy- Type
float
- Description
The energy computed by the engine.
- Unit
hartree
AMSResults%fractionalOccupation- Type
bool
- Description
Whether of not we have fractionally occupied orbitals (i.e. not all occupations are integer numbers).
AMSResults%Gradients- Type
float_array
- Description
The nuclear gradients.
- Unit
hartree/bohr
- Shape
[3, Molecule%nAtoms]
AMSResults%Hessian- Type
float_array
- Description
The Hessian matrix
- Unit
hartree/bohr^2
- Shape
[3*Molecule%nAtoms, 3*Molecule%nAtoms]
AMSResults%HOMOEnergy- Type
float_array
- Description
Molecular Orbital Info: energy of the HOMO.
- Unit
hartree
- Shape
[nSpin]
AMSResults%HOMOIndex- Type
int_array
- Description
Molecular Orbital Info: index in the arrays orbitalEnergies and orbitalOccupations corresponding to the HOMO.
- Shape
[nSpin]
AMSResults%HOMOLUMOGap- Type
float_array
- Description
Molecular Orbital Info: HOMO-LUMO gap per spin.
- Unit
hartree
- Shape
[nSpin]
AMSResults%LUMOEnergy- Type
float_array
- Description
Molecular Orbital Info: energy of the LUMO.
- Unit
hartree
- Shape
[nSpin]
AMSResults%LUMOIndex- Type
int_array
- Description
Molecular Orbital Info: index in the arrays orbitalEnergies and orbitalOccupations corresponding to the LUMO.
- Shape
[nSpin]
AMSResults%Molecules- Type
subsection
- Description
Molecules
AMSResults%Molecules%AtCount- Type
archived_int_array
- Description
shape=(nMolType), Summary: number of atoms per formula.
AMSResults%Molecules%Atoms- Type
archived_int_array
- Description
shape=(nAtoms), atoms(index(i):index(i+1)-1) = atom indices of molecule i
AMSResults%Molecules%Count- Type
archived_int_array
- Description
Mol count per formula.
AMSResults%Molecules%Formulas- Type
string
- Description
Summary: unique molecule formulas
AMSResults%Molecules%Index- Type
archived_int_array
- Description
shape=(nMol+1), index(i) = index of the first atom of molecule i in array atoms(:)
AMSResults%Molecules%Type- Type
archived_int_array
- Description
shape=(nMol), type of the molecule, reference to the summary arrays below
AMSResults%nOrbitals- Type
int
- Description
Molecular Orbital Info: number of orbitals.
AMSResults%nSpin- Type
int
- Description
Molecular Orbital Info: number spins (1: spin-restricted or spin-orbit coupling, 2: spin unrestricted).
AMSResults%orbitalEnergies- Type
float_array
- Description
Molecular Orbital Info: the orbital energies.
- Unit
hartree
- Shape
[nOrbitals, nSpin]
AMSResults%orbitalOccupations- Type
float_array
- Description
Molecular Orbital Info: the orbital occupation numbers. For spin restricted calculations, the value will be between 0 and 2. For spin unrestricted or spin-orbit coupling the values will be between 0 and 1.
- Shape
[nOrbitals, nSpin]
AMSResults%PESPointCharacter- Type
string
- Description
The character of a PES point.
- Possible values
[‘local minimum’, ‘transition state’, ‘stationary point with >1 negative frequencies’, ‘non-stationary point’]
AMSResults%PoissonRatio- Type
float
- Description
The Poisson ratio
AMSResults%ShearModulus- Type
float
- Description
The Shear modulus (conversion factor from hartree/bohr^3 to GPa: 29421.026)
- Unit
hartree/bohr^3
AMSResults%SmallestHOMOLUMOGap- Type
float
- Description
Molecular Orbital Info: the smallest HOMO-LUMO gap irrespective of spin (i.e. min(LUMO) - max(HOMO)).
- Unit
hartree
AMSResults%StressTensor- Type
float_array
- Description
The clamped-ion stress tensor in Cartesian notation.
- Unit
hartree/bohr^nLatticeVectors
- Shape
[:, :]
AMSResults%YoungModulus- Type
float
- Description
The Young modulus (conversion factor from hartree/bohr^3 to GPa: 29421.026)
- Unit
hartree/bohr^3
- band_curves
Section content: Band dispersion curves.
band_curves%brav_type- Type
string
- Description
Type of the lattice.
band_curves%Edge_#_bands- Type
float_array
- Description
The band energies
- Shape
[nBands, nSpin, :]
band_curves%Edge_#_direction- Type
float_array
- Description
Direction vector.
- Shape
[nDimK]
band_curves%Edge_#_fatBands- Type
float_array
- Description
Fat band split up of the bands
- Shape
[nBas, nBands, nSpin, :]
band_curves%Edge_#_kPoints- Type
float_array
- Description
Coordinates for points along the edge.
- Shape
[nDimK, :]
band_curves%Edge_#_labels- Type
lchar_string_array
- Description
Labels for begin and end point of the edge.
- Shape
[2]
band_curves%Edge_#_lGamma- Type
bool
- Description
Is gamma point?
band_curves%Edge_#_nKPoints- Type
int
- Description
The nr. of k points along the edge.
band_curves%Edge_#_vertices- Type
float_array
- Description
Begin and end point of the edge.
- Shape
[nDimK, 2]
band_curves%Edge_#_xFor1DPlotting- Type
float_array
- Description
x Coordinate for points along the edge.
- Shape
[:]
band_curves%indexLowestBand- Type
int
- Description
?
band_curves%nBands- Type
int
- Description
Number of bands.
band_curves%nBas- Type
int
- Description
Number of basis functions.
band_curves%nDimK- Type
int
- Description
Dimension of the reciprocal space.
band_curves%nEdges- Type
int
- Description
The number of edges. An edge is a line-segment through k-space. It has a begin and end point and possibly points in between.
band_curves%nEdgesInPath- Type
int
- Description
A path is built up from a number of edges.
band_curves%nSpin- Type
int
- Description
Number of spin components.
- Possible values
[1, 2]
band_curves%path- Type
int_array
- Description
If the (edge) index is negative it means that the vertices of the edge abs(index) are swapped e.g. path = (1,2,3,0,-3,-2,-1) goes though edges 1,2,3, then there’s a jump, and then it goes back.
- Shape
[nEdgesInPath]
band_curves%path_type- Type
string
- Description
?
- BandStructure
Section content: Info regarding the band structure…
BandStructure%BandGap- Type
float
- Description
The band gap. For molecules this is the HOMO-LUMO gap.
- Unit
hartree
BandStructure%bandsEnergyRange- Type
float_array
- Description
The energy ranges (min/max) of the bands
- Unit
hartree
- Shape
[2, nBand, nSpin]
BandStructure%BottomConductionBand- Type
float
- Description
The bottom of the conduction band
- Unit
hartree
BandStructure%CoordsBottomConductionBand- Type
float_array
- Description
The coordinates in k-space of the bottom of the conduction band
- Unit
1/bohr
- Shape
[nDimK]
BandStructure%CoordsTopValenceBand- Type
float_array
- Description
The coordinates in k-space of the top of the valence band
- Unit
1/bohr
- Shape
[nDimK]
BandStructure%DerivativeDiscontinuity- Type
float
- Description
Correction to be added to the band gap to get the fundamental gap. (band only)
- Unit
hartree
BandStructure%FermiEnergy- Type
float
- Description
Fermi level
- Unit
hartree
BandStructure%HasGap- Type
bool
- Description
Whether the system has a gap.
BandStructure%HomoBandIndex- Type
int
- Description
The index of the highest occupied band
BandStructure%HomoDegeneracy- Type
int
- Description
How many states are exactly at the HOMO level
BandStructure%HomoSpinIndex- Type
int
- Description
In case of an unrestricted calculation: which of the two spins has the HOMO?
BandStructure%LumoBandIndex- Type
int
- Description
The index of the lowest unoccupied band
BandStructure%LumoDegeneracy- Type
int
- Description
How many states are exactly at the LUMO level
BandStructure%LumoSpinIndex- Type
int
- Description
In case of an unrestricted calculation: which of the two spins has the LUMO?
BandStructure%nBand- Type
int
- Description
The number of bands for which the band ranges are stored.
BandStructure%nDimK- Type
int
- Description
The number of dimensions for the k-coordinates for CoordsTopValenceBand and CoordsBottomConductionBand.
BandStructure%nSpin- Type
int
- Description
If 1: spin restricted calculation. For unrestricted results it has the value of 2.
- Possible values
[1, 2]
BandStructure%TopValenceBand- Type
float
- Description
The top of the valence band
- Unit
hartree
- BZcell(primitive cell)
Section content: The Brillouin zone of the primitive cell.
BZcell(primitive cell)%boundaries- Type
float_array
- Description
Normal vectors for the boundaries.
- Shape
[ndim, nboundaries]
BZcell(primitive cell)%distances- Type
float_array
- Description
Distance to the boundaries.
- Shape
[nboundaries]
BZcell(primitive cell)%idVerticesPerBound- Type
int_array
- Description
The indices of the vertices per bound.
- Shape
[nvertices, nboundaries]
BZcell(primitive cell)%latticeVectors- Type
float_array
- Description
The lattice vectors.
- Shape
[3, :]
BZcell(primitive cell)%nboundaries- Type
int
- Description
The nr. of boundaries for the cell.
BZcell(primitive cell)%ndim- Type
int
- Description
The nr. of lattice vectors spanning the Wigner-Seitz cell.
BZcell(primitive cell)%numVerticesPerBound- Type
int_array
- Description
The nr. of vertices per bound.
- Shape
[nboundaries]
BZcell(primitive cell)%nvertices- Type
int
- Description
The nr. of vertices of the cell.
BZcell(primitive cell)%vertices- Type
float_array
- Description
The vertices of the bounds.
- Unit
a.u.
- Shape
[ndim, nvertices]
- DFTBEngineRestart
Section content: Stuff needed for restarting the DFTB engine
- DOS
Section content: Info regarding the DOS
DOS%Atom per basis function- Type
int_array
- Description
Atom index per basis function.
DOS%COOP per basis pair- Type
float_array
- Description
COOP per basis pair.
- Shape
[nEnergies, nSpin, :, :]
DOS%DeltaE- Type
float
- Description
The energy difference between sampled DOS energies. When there is no DOS at all a certain energy range can be skipped.
- Unit
hartree
DOS%DOS per basis function- Type
float_array
- Description
DOS contributions per basis function, based on Mulliken analysis.
- Shape
[nEnergies, nSpin, :]
DOS%Energies- Type
float_array
- Description
The energies at which the DOS is sampled.
- Unit
hartree
- Shape
[nEnergies]
DOS%Fermi Energy- Type
float
- Description
The fermi energy.
- Unit
hartree
DOS%IntegrateDeltaE- Type
bool
- Description
If enabled it means that the DOS is integrated over intervals of DeltaE. Sharp delta function like peaks cannot be missed this way.
DOS%L-value per basis function- Type
int_array
- Description
quantum number l for all basis functions.
DOS%M-value per basis function- Type
int_array
- Description
quantum number m for all basis functions.
DOS%nEnergies- Type
int
- Description
The nr. of energies to use to sample the DOS.
DOS%nSpin- Type
int
- Description
The number of spin components for the DOS.
- Possible values
[1, 2]
DOS%Overlap population per basis pai- Type
float_array
- Description
? note that the word ‘pair’ is cut of due to the finite length of the kf variables name…
DOS%Population per basis function- Type
float_array
- Description
?
DOS%Symmetry per basis function- Type
int_array
- Description
?
DOS%Total DOS- Type
float_array
- Description
The total DOS.
- Shape
[nEnergies, nSpin]
- DOS_Phonons
Section content: Phonon Density of States
DOS_Phonons%DeltaE- Type
float
- Description
The energy difference between sampled DOS energies. When there is no DOS at all a certain energy range can be skipped.
- Unit
hartree
DOS_Phonons%Energies- Type
float_array
- Description
The energies at which the DOS is sampled.
- Unit
hartree
- Shape
[nEnergies]
DOS_Phonons%Fermi Energy- Type
float
- Description
The fermi energy.
- Unit
hartree
DOS_Phonons%IntegrateDeltaE- Type
bool
- Description
If enabled it means that the DOS is integrated over intervals of DeltaE. Sharp delta function like peaks cannot be missed this way.
DOS_Phonons%nEnergies- Type
int
- Description
The nr. of energies to use to sample the DOS.
DOS_Phonons%nSpin- Type
int
- Description
The number of spin components for the DOS.
- Possible values
[1, 2]
DOS_Phonons%Total DOS- Type
float_array
- Description
The total DOS.
- Shape
[nEnergies, nSpin]
- Dynamical Polarizability
Section content: ?
Dynamical Polarizability%frequency #- Type
float
- Description
?
Dynamical Polarizability%imagPolar #- Type
float_array
- Description
?
Dynamical Polarizability%nr of frequencies- Type
int
- Description
?
Dynamical Polarizability%realPolar #- Type
float_array
- Description
?
- EffectiveMass
Section content: In the effective mass approximation the curvature of the bands is a measure of the charge mobility. The curvature is obtained by numerical differentiation. The mass is the inverse of the curvature.
EffectiveMass%EffectiveMasses- Type
float_array
- Description
Inverse curvatures at the extrema. Several bands may be sampled at once. The shape is [ndimk,ndimk,:,nKPoints,nspin].
- Unit
a.u.
EffectiveMass%ErrorEffectiveMasses- Type
float_array
- Description
Estimated errors from using two different step sizes for finite difference calculations.
- Unit
a.u.
EffectiveMass%kCoordinates- Type
float_array
- Description
The coordinates in k-space of the top of the valence band(s) or bottom of conduction band(s).
- Unit
1/bohr
- Shape
[kspace%ndimk, nKPoints]
EffectiveMass%nKPoints- Type
int
- Description
The number of k points for which the effective mass is calculated. These should always be extrema (minimum or maximum) of the bands.
- Excitations SOT A
Section content: Single oribtal transitions. Ask Robert about this.
Excitations SOT A%contr #- Type
float_array
- Description
Contributions to excitation #.
- Shape
[:]
Excitations SOT A%contr index #- Type
int_array
- Description
Indices (org/new) for contributions to excitation #.
- Shape
[:, 2]
Excitations SOT A%contr irep index #- Type
int_array
- Description
Irrep indices (org/new) for contributions to excitation #.
- Shape
[:, 2]
Excitations SOT A%contr transdip #- Type
float_array
- Description
Contributions to transition dipole #.
- Shape
[3, :]
Excitations SOT A%eigenvec #- Type
float_array
- Description
Eigenvectors for excitation #.
- Shape
[:]
Excitations SOT A%excenergies- Type
float_array
- Description
Excitation energies.
- Shape
[:]
Excitations SOT A%gradient #- Type
float_array
- Description
Gradient for excitation #.
- Shape
[3, Molecule%nAtoms]
Excitations SOT A%nr of contributions #- Type
int
- Description
Number of contributions for excitation #.
Excitations SOT A%nr of excenergies- Type
int
- Description
Number of excitation energies.
Excitations SOT A%oscillator strengths- Type
float_array
- Description
Oscillator strengths.
- Shape
[nr of excenergies]
Excitations SOT A%transition dipole moments- Type
float_array
- Description
Transition dipole moments.
- Shape
[3, nr of excenergies]
- Excitations SS A
Section content: Singlet-singlet.
Excitations SS A%contr #- Type
float_array
- Description
Contributions to excitation #.
- Shape
[:]
Excitations SS A%contr index #- Type
int_array
- Description
Indices (org/new) for contributions to excitation #.
- Shape
[:, 2]
Excitations SS A%contr irep index #- Type
int_array
- Description
Irrep indices (org/new) for contributions to excitation #.
- Shape
[:, 2]
Excitations SS A%contr transdip #- Type
float_array
- Description
Contributions to transition dipole #.
- Shape
[3, :]
Excitations SS A%eigenvec #- Type
float_array
- Description
Eigenvectors for excitation #.
- Shape
[nTransUse]
Excitations SS A%excenergies- Type
float_array
- Description
Excitation energies.
- Shape
[nr of excenergies]
Excitations SS A%gradient #- Type
float_array
- Description
Gradient for excitation #.
- Shape
[3, Molecule%nAtoms]
Excitations SS A%nr of contributions #- Type
int
- Description
Number of contributions for excitation #.
Excitations SS A%nr of excenergies- Type
int
- Description
Number of excitation energies.
Excitations SS A%nTransUse- Type
int
- Description
Number of single orbital transitions.
Excitations SS A%oscillator strengths- Type
float_array
- Description
Oscillator strengths.
- Shape
[nr of excenergies]
Excitations SS A%transition dipole moments- Type
float_array
- Description
Transition dipole moments.
- Shape
[3, nr of excenergies]
- Excitations ST A
Section content: Singlet-triplet.
Excitations ST A%contr #- Type
float_array
- Description
Contributions to excitation #.
- Shape
[:]
Excitations ST A%contr index #- Type
int_array
- Description
Indices (org/new) for contributions to excitation #.
- Shape
[:, 2]
Excitations ST A%contr irep index #- Type
int_array
- Description
Irrep indices (org/new) for contributions to excitation #.
- Shape
[:, 2]
Excitations ST A%contr transdip #- Type
float_array
- Description
Contributions to transition dipole #.
- Shape
[3, :]
Excitations ST A%eigenvec #- Type
float_array
- Description
Eigenvectors for excitation #.
- Shape
[nTransUse]
Excitations ST A%excenergies- Type
float_array
- Description
Excitation energies.
- Shape
[nr of excenergies]
Excitations ST A%gradient #- Type
float_array
- Description
Gradient for excitation #.
- Shape
[3, Molecule%nAtoms]
Excitations ST A%nr of contributions #- Type
int
- Description
Number of contributions for excitation #.
Excitations ST A%nr of excenergies- Type
int
- Description
Number of excitation energies.
Excitations ST A%nTransUse- Type
int
- Description
Number of single orbital transitions.
Excitations ST A%oscillator strengths- Type
float_array
- Description
Oscillator strengths.
- Shape
[nr of excenergies]
Excitations ST A%transition dipole moments- Type
float_array
- Description
Transition dipole moments.
- Shape
[3, nr of excenergies]
- FOPopulations
Section content: ?
FOPopulations%fo_grosspop(#)- Type
float_array
- Description
Gross population of fragment orbitals in full system.
- Shape
[FragmentOrbitals%nOrbitals]
FOPopulations%fo_index(#)- Type
int_array
- Description
Fragment orbital number for each stored fragment orbital contribution per molecular orbital.
FOPopulations%fo_pop(#)- Type
float_array
- Description
Stored fragment orbital contribution per molecular orbital.
FOPopulations%nEntries- Type
int
- Description
The number of sets. At the moment it should be 1, only nSpin=1 and nKpoints=1 supported.
FOPopulations%number of contributions(#)- Type
int_array
- Description
Number of stored fragment orbital contributions per molecular orbital
- Shape
[FragmentOrbitals%nOrbitals]
- FragmentOrbitals
Section content: ?
FragmentOrbitals%AtomicFragmentOrbitals- Type
bool
- Description
Whether atomic fragment orbitals are used.
FragmentOrbitals%BaseNameFragFile- Type
lchar_string_array
- Description
Not used if AtomicFragmentOrbitals is true. Guess for reasonable fragment names in case of the AMS-GUI.
- Shape
[nFragments]
FragmentOrbitals%Coefficients(#)- Type
float_array
- Description
Fragment orbital coefficients in the basis of all fragment basis functions.
- Shape
[nBasisFunctions, nOrbitals]
FragmentOrbitals%Energies(#)- Type
float_array
- Description
Fragment orbital energies.
- Shape
[nOrbitals]
FragmentOrbitals%Fragment- Type
int_array
- Description
On which fragment is a fragment orbital.
- Shape
[nOrbitals]
FragmentOrbitals%FragmentSymbols- Type
lchar_string_array
- Description
Unique name of the fragments, typically name includes the chemical formula and a number.
- Shape
[nFragments]
FragmentOrbitals%iFO- Type
int_array
- Description
Orbital number of the fragment orbital in the fragment on which the fragment orbital is located.
- Shape
[nOrbitals]
FragmentOrbitals%MOinFO(#)- Type
float_array
- Description
Molecular orbital (MO) coefficients in the basis of fragment orbitals (FO).
- Shape
[nOrbitals, nOrbitals]
FragmentOrbitals%nBasisFunctions- Type
int
- Description
Total number of basis functions (summed over fragments). At the moment nBasisFunctions equals nOrbitals.
FragmentOrbitals%nEntries- Type
int
- Description
The number of sets. At the moment it should be 1, only nSpin=1 and nKpoints=1 supported.
FragmentOrbitals%nFragments- Type
int
- Description
Number of fragments
FragmentOrbitals%nOrbitals- Type
int
- Description
Total number of orbitals (summed over fragments).
FragmentOrbitals%Occupations(#)- Type
float_array
- Description
Fragment orbital occupation numbers.
- Shape
[nOrbitals]
FragmentOrbitals%Overlaps(#)- Type
float_array
- Description
Overlap fragment orbitals
- Shape
[nOrbitals, nOrbitals]
FragmentOrbitals%SiteEnergies(#)- Type
float_array
- Description
The Site energy of a fragment orbital (FO) is defined as the diagonal Fock matrix element of the Fock matrix of the full system in FO representation.
- Shape
[nOrbitals]
FragmentOrbitals%SubSpecies- Type
lchar_string_array
- Description
Symmetry labels of fragment orbitals. In case of AtomicFragmentOrbitals the subspecies are atomic like S, P:x, etcetera. Otherwise symmetry NOSYM is used and the subspecies are all A.
- Shape
[nOrbitals]
- General
Section content: General information about the DFTB calculation.
General%account- Type
string
- Description
Name of the account from the license
General%engine input- Type
string
- Description
The text input of the engine.
General%engine messages- Type
string
- Description
Message from the engine. In case the engine fails to solves, this may contains extra information on why.
General%file-ident- Type
string
- Description
The file type identifier, e.g. RKF, RUNKF, TAPE21…
General%jobid- Type
int
- Description
Unique identifier for the job.
General%program- Type
string
- Description
The name of the program/engine that generated this kf file.
General%release- Type
string
- Description
The version of the program that generated this kf file (including svn revision number and date).
General%termination status- Type
string
- Description
The termination status. Possible values: ‘NORMAL TERMINATION’, ‘NORMAL TERMINATION with warnings’, ‘NORMAL TERMINATION with errors’, ‘ERROR’, ‘IN PROGRESS’.
General%title- Type
string
- Description
Title of the calculation.
General%uid- Type
string
- Description
SCM User ID
General%version- Type
int
- Description
Version number?
- KFDefinitions
Section content: The definitions of the data on this file
KFDefinitions%json- Type
string
- Description
The definitions of the data on this file in json.
- kspace
Section content: Info regarding the k-space integration…
kspace%avec- Type
float_array
- Description
The lattice stored as a 3xnLatticeVectors matrix. Only the ndimk,ndimk part has meaning.
- Unit
bohr
- Shape
[3, :]
kspace%bvec- Type
float_array
- Description
The inverse lattice stored as a 3x3 matrix. Only the ndimk,ndimk part has meaning.
- Unit
1/bohr
- Shape
[ndim, ndim]
kspace%bzvol- Type
float
- Description
The volume of the BZ zone. In 2D it is the surface and in 1D it is the length. The unit is bohr raised to the power ndim.
kspace%iDimkEffective- Type
int_array
- Description
Which latttice vectors are really used for the k-space integration.
- Shape
[nDimkEffective]
kspace%isKunComplex- Type
bool_array
- Description
Whether or not the Hamiltonian matrix is complex for a unique k-point.
- Shape
[kuniqu]
kspace%kequiv- Type
int_array
- Description
When kequiv(i)=i the k-point is unique.
- Shape
[kt]
kspace%kequn- Type
int_array
- Description
When looping over all k-points, the unique index is kun=kequn(k).
- Shape
[kt]
kspace%kinteg- Type
int
- Description
In case a symmetric grid is used this is the parameter used to create it.
kspace%klbl- Type
lchar_string_array
- Description
labels describing the k-points
- Shape
[kt]
kspace%klblun- Type
lchar_string_array
- Description
labels describing the unique k-points
- Shape
[kuniqu]
kspace%klnear- Type
bool
- Description
Whether or not linear k-space integration is used (symmetric method with even kinteg).
kspace%ksimpl- Type
int_array
- Description
Index array defining the simplices, referring to the xyzpt array.
- Shape
[nvertk, nsimpl]
kspace%kt- Type
int
- Description
The total number of k-points used by the k-space to sample the unique wedge of the Brillouin zone.
kspace%ktBoltz- Type
float
- Description
band only?.
kspace%kuniqu- Type
int
- Description
The number of symmetry unique k-points where an explicit diagonalization is needed. Smaller or equal to kt.
kspace%ndim- Type
int
- Description
The nr. of lattice vectors.
kspace%ndimk- Type
int
- Description
The nr. of dimensions used in the k-space integration.
kspace%nDimkEffective- Type
int
- Description
Normally ndimk is equal to the number of lattice vectors. For very large lattice vectors the k-space dispersion is ignored, leading to a lower dimensional band structure.
kspace%noperk- Type
int
- Description
The nr. of operators in k-space. band only?
kspace%nsimpl- Type
int
- Description
The number of simplices constructed from the k-points to span the IBZ.
kspace%numBoltz- Type
int
- Description
Number of energies to sample around the fermi energy. band only?
kspace%numEquivSimplices- Type
int_array
- Description
Simplices may be equivalent due to symmetry operations..
- Shape
[nsimpl]
kspace%nvertk- Type
int
- Description
The number of vertices that each simplex has.
kspace%operk- Type
float_array
- Description
Symmetry operators in k-space. band only?
- Unit
bohr
- Shape
[ndim, ndim, noperk]
kspace%xyzpt- Type
float_array
- Description
The coordinates of the k-points.
- Unit
1/bohr
- Shape
[ndimk, kt]
- kspace(primitive cell)
Section content: should not be here!!!
kspace(primitive cell)%avec- Type
float_array
- Description
The lattice stored as a 3xnLatticeVectors matrix. Only the ndimk,ndimk part has meaning.
- Unit
bohr
- Shape
[3, :]
kspace(primitive cell)%bvec- Type
float_array
- Description
The inverse lattice stored as a 3x3 matrix. Only the ndimk,ndimk part has meaning.
- Unit
1/bohr
- Shape
[ndim, ndim]
kspace(primitive cell)%kt- Type
int
- Description
The total number of k-points used by the k-space to sample the unique wedge of the Brillouin zone.
kspace(primitive cell)%kuniqu- Type
int
- Description
The number of symmetry unique k-points where an explicit diagonalization is needed. Smaller or equal to kt.
kspace(primitive cell)%ndim- Type
int
- Description
The nr. of lattice vectors.
kspace(primitive cell)%ndimk- Type
int
- Description
The nr. of dimensions used in the k-space integration.
kspace(primitive cell)%xyzpt- Type
float_array
- Description
The coordinates of the k-points.
- Unit
1/bohr
- Shape
[ndimk, kt]
- Low Frequency Correction
Section 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.
- Matrices
Section content: Section that can contain any number of real matrices
Matrices%Data(#)- Type
float_array
- Description
The array, rank and dimensions as specified by Dimensions.
Matrices%Dimensions(#)- Type
int_array
- Description
The dimensions of the array
Matrices%Name(#)- Type
string
- Description
The name of the matrix.
Matrices%nEntries- Type
int
- Description
The number of matrices
Matrices%Type(#)- Type
string
- Description
The type such as Real, and perhaps Complex?
- Mobile Block Hessian
Section 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
Section 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
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
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
The number of lattice vectors for the external point- or multipole- charges.
Molecule%eeNMulti- Type
int
- Description
The number of external point- or multipole- charges.
Molecule%eeNZlm- Type
int
- Description
When external point- or multipole- charges are used, this represents the number of spherical harmonic components. E.g. if only point charges were used, eeNZlm=1 (s-component only). If point charges and dipole moments were used, eeNZlm=4 (s, px, py and pz).
Molecule%eeUseChargeBroadening- Type
bool
- Description
Whether or not the external charges are point-like or broadened.
Molecule%eeXYZ- Type
float_array
- Description
The position of the external point- or multipole- charges.
- Unit
bohr
- Shape
[3, eeNMulti]
Molecule%EngineAtomicInfo- Type
string_fixed_length
- Description
Atom-wise info possibly used by the engine.
Molecule%fromAtoms- Type
int_array
- Description
Index of the first atom in a bond. See the bondOrders array
Molecule%latticeDisplacements- Type
int_array
- Description
The integer lattice translations for the bonds defined in the variables bondOrders, fromAtoms and toAtoms.
Molecule%LatticeVectors- Type
float_array
- Description
Lattice vectors
- Unit
bohr
- Shape
[3, nLatticeVectors]
Molecule%nAtoms- Type
int
- Description
The number of atoms in the system
Molecule%nAtomsTypes- Type
int
- Description
The number different of atoms types
Molecule%nLatticeVectors- Type
int
- Description
Number of lattice vectors (i.e. number of periodic boundary conditions)
- Possible values
[0, 1, 2, 3]
Molecule%toAtoms- Type
int_array
- Description
Index of the second atom in a bond. See the bondOrders array
- MoleculeSuperCell
Section content: The system used for the numerical phonon super cell calculation.
MoleculeSuperCell%AtomicNumbers- Type
int_array
- Description
Atomic number ‘Z’ of the atoms in the system
- Shape
[nAtoms]
MoleculeSuperCell%AtomMasses- Type
float_array
- Description
Masses of the atoms
- Unit
a.u.
- Values range
[0, ‘\infinity’]
- Shape
[nAtoms]
MoleculeSuperCell%AtomSymbols- Type
string
- Description
The atom’s symbols (e.g. ‘C’ for carbon)
- Shape
[nAtoms]
MoleculeSuperCell%bondOrders- Type
float_array
- Description
The bond orders for the bonds in the system. The indices of the two atoms participating in the bond are defined in the arrays ‘fromAtoms’ and ‘toAtoms’. e.g. bondOrders[1]=2, fromAtoms[1]=4 and toAtoms[1]=7 means that there is a double bond between atom number 4 and atom number 7
MoleculeSuperCell%Charge- Type
float
- Description
Net charge of the system
- Unit
e
MoleculeSuperCell%Coords- Type
float_array
- Description
Coordinates of the nuclei (x,y,z)
- Unit
bohr
- Shape
[3, nAtoms]
MoleculeSuperCell%eeAttachTo- Type
int_array
- Description
A multipole may be attached to an atom. This influences the energy gradient.
MoleculeSuperCell%eeChargeWidth- Type
float
- Description
If charge broadening was used for external charges, this represents the width of the charge distribution.
MoleculeSuperCell%eeEField- Type
float_array
- Description
The external homogeneous electric field.
- Unit
hartree/(e*bohr)
- Shape
[3]
MoleculeSuperCell%eeLatticeVectors- Type
float_array
- Description
The lattice vectors used for the external point- or multipole- charges.
- Unit
bohr
- Shape
[3, eeNLatticeVectors]
MoleculeSuperCell%eeMulti- Type
float_array
- Description
The values of the external point- or multipole- charges.
- Unit
a.u.
- Shape
[eeNZlm, eeNMulti]
MoleculeSuperCell%eeNLatticeVectors- Type
int
- Description
The number of lattice vectors for the external point- or multipole- charges.
MoleculeSuperCell%eeNMulti- Type
int
- Description
The number of external point- or multipole- charges.
MoleculeSuperCell%eeNZlm- Type
int
- Description
When external point- or multipole- charges are used, this represents the number of spherical harmonic components. E.g. if only point charges were used, eeNZlm=1 (s-component only). If point charges and dipole moments were used, eeNZlm=4 (s, px, py and pz).
MoleculeSuperCell%eeUseChargeBroadening- Type
bool
- Description
Whether or not the external charges are point-like or broadened.
MoleculeSuperCell%eeXYZ- Type
float_array
- Description
The position of the external point- or multipole- charges.
- Unit
bohr
- Shape
[3, eeNMulti]
MoleculeSuperCell%EngineAtomicInfo- Type
string_fixed_length
- Description
Atom-wise info possibly used by the engine.
MoleculeSuperCell%fromAtoms- Type
int_array
- Description
Index of the first atom in a bond. See the bondOrders array
MoleculeSuperCell%latticeDisplacements- Type
int_array
- Description
The integer lattice translations for the bonds defined in the variables bondOrders, fromAtoms and toAtoms.
MoleculeSuperCell%LatticeVectors- Type
float_array
- Description
Lattice vectors
- Unit
bohr
- Shape
[3, nLatticeVectors]
MoleculeSuperCell%nAtoms- Type
int
- Description
The number of atoms in the system
MoleculeSuperCell%nAtomsTypes- Type
int
- Description
The number different of atoms types
MoleculeSuperCell%nLatticeVectors- Type
int
- Description
Number of lattice vectors (i.e. number of periodic boundary conditions)
- Possible values
[0, 1, 2, 3]
MoleculeSuperCell%toAtoms- Type
int_array
- Description
Index of the second atom in a bond. See the bondOrders array
- NAOSetCells
Section content: For periodic systems neighboring cells need to be considered. More cells are needed for more diffuse basis sets.
NAOSetCells%Coords(#{entry})- Type
float_array
- Description
Cell coordinates for a basis set.
- Shape
[3, nCells(#{entry})]
NAOSetCells%Name(#{entry})- Type
string
- Description
The name of the basis set.
NAOSetCells%nAtoms(#{entry})- Type
int
- Description
Number of atoms for a basis set.
NAOSetCells%nCells(#{entry})- Type
int
- Description
Number of cells needed for a basis set.
NAOSetCells%nEntries- Type
int
- Description
The number of entries (basis sets), for basis sets like valence and core, fit, etc..
NAOSetCells%SkipAtom(#{entry})- Type
bool_array
- Description
Sometimes the functions of an atom do not require a cell at all.
- Shape
[nAtoms(#{entry}), nCells(#{entry})]
- NumericalBasisSets
Section content: Specification of numerical atomic basis sets, consisting of a numerical radial table and a spherical harmonic: R_{nl} Y_{lm}.
NumericalBasisSets%BasisType(#{set},#{type})- Type
string
- Description
Something like valence or core for (type,set). Will not depend on type.
NumericalBasisSets%bField for GIAO(#{set},#{type})- Type
float_array
- Description
Band only. Finite magnetic field strength for GIAOs.
- Shape
[3]
NumericalBasisSets%d2RadialFuncs(#{set},#{type})- Type
float_array
- Description
The second derivative of the radial functions (for a type,set).
- Shape
[NumRad(#{type}), nRadialFuncs(#{set},#{type})]
NumericalBasisSets%dRadialFuncs(#{set},#{type})- Type
float_array
- Description
The derivative of the radial functions (for a type,set).
- Shape
[NumRad(#{type}), nRadialFuncs(#{set},#{type})]
NumericalBasisSets%Element(#{type})- Type
string
- Description
The chemical element (H,He,Li) for a type.
NumericalBasisSets%GridType(#{type})- Type
string
- Description
What kind of radial grid is used. Currently this is always logarithmic.
NumericalBasisSets%ljValues(#{set},#{type})- Type
int_array
- Description
Normally for each radial function the l value. In case of spin-orbit there is also a j value (for a type,set).
- Shape
[2, nRadialFuncs(#{set},#{type})]
NumericalBasisSets%MaxRad(#{type})- Type
float
- Description
Maximum value of the radial grid (for a type).
NumericalBasisSets%MinRad(#{type})- Type
float
- Description
Minimum value of the radial grid (for a type).
NumericalBasisSets%nRadialFuncs(#{set},#{type})- Type
int
- Description
The number of radial functions (for a type,set).
NumericalBasisSets%nSets- Type
int
- Description
The number of basis sets stored for each type. For instance if you store core and the valence basis sets it is two.
NumericalBasisSets%nTypes- Type
int
- Description
The number of types: elements with a different basis set. Normally this is just the number of distinct elements in the system.
NumericalBasisSets%NumRad(#{type})- Type
int
- Description
The number of radial points (for a type).
NumericalBasisSets%RadialFuncs(#{set},#{type})- Type
float_array
- Description
The radial functions (for a type,set).
- Shape
[NumRad(#{type}), nRadialFuncs(#{set},#{type})]
NumericalBasisSets%RadialMetaInfo(#{set},#{type})- Type
float_array
- Description
Info about the radial functions. Whether it is a NAO or STO. For instance for an STO the alpha value. All encoded in a real array of fixed size.
- Shape
[:, nRadialFuncs(#{set},#{type})]
NumericalBasisSets%SpherHarmonicType(#{set},#{type})- Type
string
- Description
Either zlm or spinor (type,set). Will not depend on type.
- Orbitals
Section content: Info regarding the orbitals…
Orbitals%Coefficients(#)- Type
float_array
- Description
for each entry the orbital expansion coefficients.
- Shape
[nBasisFunctions, nOrbitals]
Orbitals%CoefficientsImag(#)- Type
float_array
- Description
for each entry the imaginary part of the orbital expansion coefficients.
- Shape
[nBasisFunctions, nOrbitals]
Orbitals%CoefficientsReal(#)- Type
float_array
- Description
for each entry the real part of the orbital expansion coefficients.
- Shape
[nBasisFunctions, nOrbitals]
Orbitals%Energies(#)- Type
float_array
- Description
for each entry the eigen values.
- Shape
[nOrbitals]
Orbitals%nBasisFunctions- Type
int
- Description
Total number of basis functions.
Orbitals%nEntries- Type
int
- Description
The number of sets. For a molecule this is nSpin, for a solid it is nKpoints*nSpin.
Orbitals%nOrbitals- Type
int
- Description
The number of orbitals stored for an entry. This can be equal or less than nBasisFunctions
Orbitals%Occupations(#)- Type
float_array
- Description
for each entry the Occupations.
- Shape
[nOrbitals]
- phonon_curves
Section content: Phonon dispersion curves.
phonon_curves%brav_type- Type
string
- Description
Type of the lattice.
phonon_curves%Edge_#_bands- Type
float_array
- Description
The band energies
- Shape
[nBands, nSpin, :]
phonon_curves%Edge_#_direction- Type
float_array
- Description
Direction vector.
- Shape
[nDimK]
phonon_curves%Edge_#_kPoints- Type
float_array
- Description
Coordinates for points along the edge.
- Shape
[nDimK, :]
phonon_curves%Edge_#_labels- Type
lchar_string_array
- Description
Labels for begin and end point of the edge.
- Shape
[2]
phonon_curves%Edge_#_lGamma- Type
bool
- Description
Is gamma point?
phonon_curves%Edge_#_nKPoints- Type
int
- Description
The nr. of k points along the edge.
phonon_curves%Edge_#_vertices- Type
float_array
- Description
Begin and end point of the edge.
- Shape
[nDimK, 2]
phonon_curves%Edge_#_xFor1DPlotting- Type
float_array
- Description
x Coordinate for points along the edge.
- Shape
[:]
phonon_curves%indexLowestBand- Type
int
- Description
?
phonon_curves%nBands- Type
int
- Description
Number of bands.
phonon_curves%nBas- Type
int
- Description
Number of basis functions.
phonon_curves%nDimK- Type
int
- Description
Dimension of the reciprocal space.
phonon_curves%nEdges- Type
int
- Description
The number of edges. An edge is a line-segment through k-space. It has a begin and end point and possibly points in between.
phonon_curves%nEdgesInPath- Type
int
- Description
A path is built up from a number of edges.
phonon_curves%nSpin- Type
int
- Description
Number of spin components.
- Possible values
[1, 2]
phonon_curves%path- Type
int_array
- Description
If the (edge) index is negative it means that the vertices of the edge abs(index) are swapped e.g. path = (1,2,3,0,-3,-2,-1) goes though edges 1,2,3, then there’s a jump, and then it goes back.
- Shape
[nEdgesInPath]
phonon_curves%path_type- Type
string
- Description
?
- Phonons
Section content: Information on the numerical phonons (super cell) setup. NB: the reciprocal cell of the super cell is smaller than the reciprocal primitive cell.
Phonons%Modes- Type
float_array
- Description
The normal modes with the translational symmetry of the super cell.
- Shape
[3, nAtoms, 3, NumAtomsPrim, nK]
Phonons%nAtoms- Type
int
- Description
Number of atoms in the super cell.
Phonons%nK- Type
int
- Description
Number of gamma-points (of the super cell) that fit into the primitive reciprocal cell.
Phonons%NumAtomsPrim- Type
int
- Description
Number of atoms in the primitive cell.
Phonons%xyzKSuper- Type
float_array
- Description
The coordinates of the gamma points that fit into the primitive reciprocal cell.
- Shape
[3, nK]
- Plot
Section content: Generic section to store x-y plots.
Plot%numPlots- Type
int
- Description
Number of plots.
Plot%NumPoints(#)- Type
int
- Description
Number of x points for plot #.
Plot%NumYSeries(#)- Type
int
- Description
Number of y series for plot #.
Plot%Title(#)- Type
string
- Description
Title of plot #
Plot%XLabel(#)- Type
string
- Description
X label for plot #.
Plot%XUnit(#)- Type
string
- Description
X unit for plot #.
Plot%XValues(#)- Type
float_array
- Description
X values for plot #.
- Shape
[:]
Plot%YLabel(#)- Type
string
- Description
Y label for plot #.
Plot%YUnit(#)- Type
string
- Description
Y unit for plot #.
Plot%YValues(#)- Type
float_array
- Description
Y values for plot #. Array has extra column NumYSeries.
- Properties
Section content: Generic container for properties.
- QMFQ
Section 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
?
- QTAIM
Section content: Bader analysis (Atoms In Molecule): critical points and bond paths.
QTAIM%CoordinatesAlongBPs- Type
float_array
- Description
The position of each step point. (bond path index, step index, 3)
- Unit
bohr
- Shape
[nBondPaths, :, 3]
QTAIM%CoordinatesCPs- Type
float_array
- Description
Coordinates of the critical points.
- Unit
bohr
- Shape
[nCriticalPoints, 3]
QTAIM%DensityAlongBPs- Type
float_array
- Description
The density at that point along the bond path. (bond path index, step index)
- Shape
[nBondPaths, :]
QTAIM%DensityAtCPs- Type
float_array
- Description
Density at the critical points.
- Shape
[nCriticalPoints]
QTAIM%GradientAlongBPs- Type
float_array
- Description
The gradient at that point along the bond path. (bond path index, step index, 3)
- Shape
[nBondPaths, :, 3]
QTAIM%GradientAtCPs- Type
float_array
- Description
Density gradients at the critical points.
- Shape
[nCriticalPoints, 3]
QTAIM%HessianAlongBPs- Type
float_array
- Description
The gradient at that point along the bond path. (bond path index, step index, 6)
- Shape
[nBondPaths, :, 6]
QTAIM%HessianAtCPs- Type
float_array
- Description
Density Hessian at the critical points (6 values, being the upper triangle of the Hessian).
- Shape
[nCriticalPoints, 6]
QTAIM%nBondPaths- Type
int
- Description
Number of bond paths.
QTAIM%nCriticalPoints- Type
int
- Description
Number of critical points.
QTAIM%nStepsBondPaths- Type
int_array
- Description
The number of steps each bond path is made of.
- Shape
[nBondPaths]
QTAIM%RankSignatureCPs- Type
lchar_string_array
- Description
Type of critical points. Possible values are: Atom, Cage, Bond, Ring.
- Shape
[nCriticalPoints]
- RadialAtomicFunctions
Section content: Info regarding spherical atom centered functions.
RadialAtomicFunctions%d2RadialFunc(#{func},#{type})- Type
float_array
- Description
Second derivative of the radial function.
- Shape
[NumericalBasisSets%NumRad(#{type})]
RadialAtomicFunctions%dRadialFunc(#{func},#{type})- Type
float_array
- Description
Derivative of the radial function.
- Shape
[NumericalBasisSets%NumRad(#{type})]
RadialAtomicFunctions%FunctionType(#{func},#{type})- Type
string
- Description
FunctionType(a,b) gives the name of function a for type b. It could have a value like core density.
RadialAtomicFunctions%nFunctions- Type
int
- Description
The number of radial functions stored for each type. For instance if you store the core and the valence density it is two.
RadialAtomicFunctions%nTypes- Type
int
- Description
The number of types: elements with a different basis set. Normally this is just the number of distinct elements in the system.
RadialAtomicFunctions%RadialFunc(#{func},#{type})- Type
float_array
- Description
RadialFunc(a,b) gives the radial table for function a for type b
- Shape
[NumericalBasisSets%NumRad(#{type})]
- SCCLogger
Section content: Details on the SCC logger.
- Symmetry
Section content: Info regarding the symmetry of the system.
Symmetry%nOperators- Type
int
- Description
The number of symmetry operations.
Symmetry%nsym excitations- Type
int
- Description
The number of symmetries for excitations..
Symmetry%PointGroupOperators- Type
float_array
- Description
The Point group part of the operators.
- Shape
[3, 3, nOperators]
Symmetry%symlab excitations- Type
lchar_string_array
- Description
labels.
- Shape
[nsym excitations]
Symmetry%Translations- Type
float_array
- Description
The (fractional lattice) translations part of the operators.
- Shape
[3, nOperators]
- Thermodynamics
Section 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]
- TransferIntegrals
Section 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%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%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
- Vibrations
Section content: Information related to molecular vibrations.
Vibrations%ExcitedStateLifetime- Type
float
- Description
Raman excited state lifetime.
- Unit
hartree
Vibrations%ForceConstants- Type
float_array
- Description
The force constants of the vibrations.
- Unit
hartree/bohr^2
- Shape
[nNormalModes]
Vibrations%Frequencies[cm-1]- Type
float_array
- Description
The vibrational frequencies of the normal modes.
- Unit
cm^-1
- Shape
[nNormalModes]
Vibrations%Intensities[km/mol]- Type
float_array
- Description
The intensity of the normal modes.
- Unit
km/mol
- Shape
[nNormalModes]
Vibrations%IrReps- Type
lchar_string_array
- Description
Symmetry symbol of the normal mode.
- Shape
[nNormalModes]
Vibrations%ModesNorm2- Type
float_array
- Description
Norms of the rigid motions.
- Shape
[nNormalModes+nRigidModes]
Vibrations%ModesNorm2*- Type
float_array
- Description
Norms of the rigid motions (for a given irrep…?).
- Shape
[nNormalModes+nRigidModes]
Vibrations%nNormalModes- Type
int
- Description
Number of normal modes.
Vibrations%NoWeightNormalMode(#)- Type
float_array
- Description
?.
- Shape
[3, Molecule%nAtoms]
Vibrations%NoWeightRigidMode(#)- Type
float_array
- Description
?
- Shape
[3, Molecule%nAtoms]
Vibrations%nRigidModes- Type
int
- Description
Number of rigid modes.
Vibrations%nSemiRigidModes- Type
int
- Description
Number of semi-rigid modes.
Vibrations%PVDOS- Type
float_array
- Description
Partial vibrational density of states.
- Values range
[0.0, 1.0]
- Shape
[nNormalModes, Molecule%nAtoms]
Vibrations%RamanDepolRatioLin- Type
float_array
- Description
Raman depol ratio (lin).
- Shape
[nNormalModes]
Vibrations%RamanDepolRatioNat- Type
float_array
- Description
Raman depol ratio (nat).
- Shape
[nNormalModes]
Vibrations%RamanIncidentFreq- Type
float
- Description
Raman incident light frequency.
- Unit
hartree
Vibrations%RamanIntens[A^4/amu]- Type
float_array
- Description
Raman intensities
- Unit
A^4/amu
- Shape
[nNormalModes]
Vibrations%ReducedMasses- Type
float_array
- Description
The reduced masses of the normal modes.
- Unit
a.u.
- Values range
[0, ‘\infinity’]
- Shape
[nNormalModes]
Vibrations%RotationalStrength- Type
float_array
- Description
The rotational strength of the normal modes.
- Shape
[nNormalModes]
Vibrations%TransformationMatrix- Type
float_array
- Description
?
- Shape
[3, Molecule%nAtoms, nNormalModes]
Vibrations%VROACIDBackward- Type
float_array
- Description
VROA Circular Intensity Differential: Backward scattering.
- Unit
10⁻3
- Shape
[nNormalModes]
Vibrations%VROACIDDePolarized- Type
float_array
- Description
VROA Circular Intensity Differential: Depolarized scattering.
- Unit
10⁻3
- Shape
[nNormalModes]
Vibrations%VROACIDForward- Type
float_array
- Description
VROA Circular Intensity Differential: Forward scattering.
- Unit
10⁻3
- Shape
[nNormalModes]
Vibrations%VROACIDPolarized- Type
float_array
- Description
VROA Circular Intensity Differential: Polarized scattering.
- Unit
10⁻3
- Shape
[nNormalModes]
Vibrations%VROADeltaBackward- Type
float_array
- Description
VROA Intensity: Backward scattering.
- Unit
10⁻3 A^4/amu
- Shape
[nNormalModes]
Vibrations%VROADeltaDePolarized- Type
float_array
- Description
VROA Intensity: Depolarized scattering.
- Unit
10⁻3 A^4/amu
- Shape
[nNormalModes]
Vibrations%VROADeltaForward- Type
float_array
- Description
VROA Intensity: Forward scattering.
- Unit
10⁻3 A^4/amu
- Shape
[nNormalModes]
Vibrations%VROADeltaPolarized- Type
float_array
- Description
VROA Intensity: Polarized scattering.
- Unit
10⁻3 A^4/amu
- Shape
[nNormalModes]
Vibrations%ZeroPointEnergy- Type
float
- Description
Vibrational zero-point energy.
- Unit
hartree
- WScell(reciprocal_space)
Section content: The Wigner Seitz cell of reciprocal space, i.e. the Brillouin zone.
WScell(reciprocal_space)%boundaries- Type
float_array
- Description
Normal vectors for the boundaries.
- Shape
[ndim, nboundaries]
WScell(reciprocal_space)%distances- Type
float_array
- Description
Distance to the boundaries.
- Shape
[nboundaries]
WScell(reciprocal_space)%idVerticesPerBound- Type
int_array
- Description
The indices of the vertices per bound.
- Shape
[nvertices, nboundaries]
WScell(reciprocal_space)%latticeVectors- Type
float_array
- Description
The lattice vectors.
- Shape
[3, :]
WScell(reciprocal_space)%nboundaries- Type
int
- Description
The nr. of boundaries for the cell.
WScell(reciprocal_space)%ndim- Type
int
- Description
The nr. of lattice vectors spanning the Wigner-Seitz cell.
WScell(reciprocal_space)%numVerticesPerBound- Type
int_array
- Description
The nr. of vertices per bound.
- Shape
[nboundaries]
WScell(reciprocal_space)%nvertices- Type
int
- Description
The nr. of vertices of the cell.
WScell(reciprocal_space)%vertices- Type
float_array
- Description
The vertices of the bounds.
- Unit
a.u.
- Shape
[ndim, nvertices]