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 gfnff.rkf

AMSResults

Section content: Generic results of the ForceField Engine evaluation.

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 GFNFF engine.

AMSResults%Config%accuracy
Type

float

Description

Accuracy parameter of GFNFF.

AMSResults%Config%includeBend
Type

bool

Description

Whether the following forcefield term was included: bending.

AMSResults%Config%includeBondedATM
Type

bool

Description

Whether the following forcefield term was included: bonded ATM

AMSResults%Config%includeBonding
Type

bool

Description

Whether the following forcefield term was included: bond potentials.

AMSResults%Config%includeDispersion
Type

bool

Description

Whether the following forcefield term was included: dispersion.

AMSResults%Config%includeEField
Type

bool

Description

Whether the following forcefield term was included: E field.

AMSResults%Config%includeElstat
Type

bool

Description

Whether the following forcefield term was included: electrostatic.

AMSResults%Config%includeHBonding
Type

bool

Description

Whether the following forcefield term was included: HB.

AMSResults%Config%includeRepulsion
Type

bool

Description

Whether the following forcefield term was included: bonded repulsion.

AMSResults%Config%includeSolvation
Type

bool

Description

Whether the following forcefield term was included: solvation.

AMSResults%Config%includeTors
Type

bool

Description

Whether the following forcefield term was included: torsions.

AMSResults%Config%includeXBonding
Type

bool

Description

Whether the following forcefield term was included: XB.

AMSResults%Config%version
Type

int

Description

Number indicating the version of the gfnff parameters used.

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 GFNFF 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