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 forcefield.rkf¶
- AMSResults
Section content: Generic results of the ForceField Engine evaluation.
AMSResults%AtomicDipoleMoments- Type
float_array
- Description
Atomic dipole moments computed by the engine.
- Unit
e*bohr
- Shape
[3, Molecule%nAtoms]
AMSResults%AtomTyping- Type
subsection
- Description
The atom-typing for the ForceField engine.
AMSResults%AtomTyping%atomIndexToType- Type
int_array
- Description
Array containing the index for the atom type for all the atoms in the system, i.e. iAtomType = atomIndexToType(iAtom).
- Shape
[Molecule%nAtoms]
AMSResults%AtomTyping%atomTypes- Type
ftl_string_array
- Description
Strings defining the atoms types.
- Shape
[nAtomTypes]
AMSResults%AtomTyping%nAtomTypes- Type
int
- Description
The number of distinct force-field atom types.
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%Config- Type
subsection
- Description
Configuration of the ForceField engine.
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%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%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%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%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
- 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]
- 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]
- General
Section content: General information about the ForceField 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(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.
- 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
- 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]
- Properties
Section content: Generic container for properties. The program band uses different rules for Types and Subtypes.
Properties%nEntries- Type
int
- Description
Number of properties.
Properties%Subtype(#)- Type
string_fixed_length
- Description
Extra detail about the property. For a charge property this could be Mulliken.
Properties%Type(#)- Type
string
- Description
Type of the property, like energy, gradients, charges, etc.
Properties%Value(#)- Type
float_array
- Description
The value(s) of the property.
- 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]
- 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