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 gouda.rkf¶
AMSResults¶
- KF Section: AMSResults
Content: Generic results of the GOUDA engine evaluation.
AMSResults%Bonds- Type:
subsection
- Description:
Bond info
AMSResults%Bonds.Atoms- Type:
archived_int_array
- Description:
?
AMSResults%Bonds.CellShifts- Type:
archived_int_array
- Description:
?
AMSResults%Bonds.description- Type:
string
- Description:
A string containing a description of how the bond orders were calculated / where they come from
AMSResults%Bonds.hasCellShifts- Type:
bool
- Description:
Whether there are cell shifts (relevant only in case of periodic boundary conditions)
AMSResults%Bonds.Index- Type:
archived_int_array
- Description:
index(i) points to the first element of Atoms, Orders, and CellShifts belonging to bonds from atom ‘i’. Index(1) is always 1, Index(nAtoms+1) is always nBonds + 1
AMSResults%Bonds.nLattVec- Type:
int
- Description:
Number of lattice vectors (0:molecule, 1:chain, 2:slab, 3:bulk). This determines how the lattice displacements for bonds are interpreted.
AMSResults%Bonds.Orders- Type:
archived_float_array
- Description:
The bond orders.
AMSResults%BulkModulus- Type:
float
- Description:
The Bulk modulus (conversion factor from hartree/bohr^3 to GPa: 29421.026)
- Unit:
hartree/bohr^3
AMSResults%DipoleGradients- Type:
float_array
- Description:
Derivative of the dipole moment with respect to nuclear displacements.
- Shape:
[3, 3, Molecule%nAtoms]
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
Basis¶
- KF Section: Basis
Content: AO basis used by the GOUDA engine.
Basis%aoCartesianXYZ- Type:
int_array
- Description:
Cartesian powers (x, y, z) for each AO basis function when Cartesian functions are used. This variable is present only when isSpherical = 0.
- Shape:
[3, nBasisFunctions]
Basis%aoL- Type:
int_array
- Description:
Angular momentum l for each AO basis function.
- Shape:
[nBasisFunctions]
Basis%aoM- Type:
int_array
- Description:
Magnetic quantum number m for each AO basis function when solid harmonic functions are used. This variable is present only when isSpherical = 1.
- Shape:
[nBasisFunctions]
Basis%aoOrdering- Type:
string
- Description:
AO ordering convention. For spherical shells the cuEST library and the GOUDA engine uses the CCA order 0, +1, -1, +2, -2, …; for Cartesian shells it uses lexical x/y/z exponent order.
Basis%aoShellLocalIndex- Type:
int_array
- Description:
1-based local function index within the shell.
- Shape:
[nBasisFunctions]
Basis%aoToAtom- Type:
int_array
- Description:
1-based atom index for each AO basis function.
- Shape:
[nBasisFunctions]
Basis%aoToShell- Type:
int_array
- Description:
1-based shell index for each AO basis function.
- Shape:
[nBasisFunctions]
Basis%basisFile- Type:
string
- Description:
Basis identifier used to construct this basis, typically the source GBS file name.
Basis%contractionCoefficient- Type:
float_array
- Description:
Flattened contraction coefficients, grouped by shell and contraction.
Basis%isSpherical- Type:
int
- Description:
1 if solid harmonic (pure/spherical) functions are used, 0 if Cartesian functions are used.
Basis%nAtoms- Type:
int
- Description:
Number of atoms.
Basis%nBasisFunctions- Type:
int
- Description:
Total number of AO basis functions.
Basis%nPrimitives- Type:
int
- Description:
Total number of primitives.
Basis%nShells- Type:
int
- Description:
Total number of shells.
Basis%primitiveExponent- Type:
float_array
- Description:
Primitive Gaussian exponents.
- Shape:
[nPrimitives]
Basis%shellContractionStart- Type:
int_array
- Description:
1-based start index of the contraction coefficient block for each shell in contractionCoefficient.
- Shape:
[nShells]
Basis%shellL- Type:
int_array
- Description:
Angular momentum l of each shell.
- Shape:
[nShells]
Basis%shellNContraction- Type:
int_array
- Description:
Number of contractions in each shell.
- Shape:
[nShells]
Basis%shellNPrimitive- Type:
int_array
- Description:
Number of primitives in each shell.
- Shape:
[nShells]
Basis%shellPrimitiveStart- Type:
int_array
- Description:
1-based start index of the primitives for each shell in primitiveExponent.
- Shape:
[nShells]
Basis%shellToAtom- Type:
int_array
- Description:
1-based atom index for each shell.
- Shape:
[nShells]
CUESTBasisAssignments¶
- KF Section: CUESTBasisAssignments
Content: GOUDA Basis Assignments.
CUESTBasisAssignments%fitFile(1)- Type:
string
- Description:
?
CUESTBasisAssignments%fitFile(10)- Type:
string
- Description:
?
CUESTBasisAssignments%fitFile(11)- Type:
string
- Description:
?
CUESTBasisAssignments%fitFile(12)- Type:
string
- Description:
?
CUESTBasisAssignments%fitFile(13)- Type:
string
- Description:
?
CUESTBasisAssignments%fitFile(14)- Type:
string
- Description:
?
CUESTBasisAssignments%fitFile(15)- Type:
string
- Description:
?
CUESTBasisAssignments%fitFile(16)- Type:
string
- Description:
?
CUESTBasisAssignments%fitFile(17)- Type:
string
- Description:
?
CUESTBasisAssignments%fitFile(18)- Type:
string
- Description:
?
CUESTBasisAssignments%fitFile(19)- Type:
string
- Description:
?
CUESTBasisAssignments%fitFile(2)- Type:
string
- Description:
?
CUESTBasisAssignments%fitFile(20)- Type:
string
- Description:
?
CUESTBasisAssignments%fitFile(21)- Type:
string
- Description:
?
CUESTBasisAssignments%fitFile(22)- Type:
string
- Description:
?
CUESTBasisAssignments%fitFile(23)- Type:
string
- Description:
?
CUESTBasisAssignments%fitFile(24)- Type:
string
- Description:
?
CUESTBasisAssignments%fitFile(3)- Type:
string
- Description:
?
CUESTBasisAssignments%fitFile(4)- Type:
string
- Description:
?
CUESTBasisAssignments%fitFile(5)- Type:
string
- Description:
?
CUESTBasisAssignments%fitFile(6)- Type:
string
- Description:
?
CUESTBasisAssignments%fitFile(7)- Type:
string
- Description:
?
CUESTBasisAssignments%fitFile(8)- Type:
string
- Description:
?
CUESTBasisAssignments%fitFile(9)- Type:
string
- Description:
?
CUESTBasisAssignments%fitSource(1)- Type:
string
- Description:
?
CUESTBasisAssignments%fitSource(10)- Type:
string
- Description:
?
CUESTBasisAssignments%fitSource(11)- Type:
string
- Description:
?
CUESTBasisAssignments%fitSource(12)- Type:
string
- Description:
?
CUESTBasisAssignments%fitSource(13)- Type:
string
- Description:
?
CUESTBasisAssignments%fitSource(14)- Type:
string
- Description:
?
CUESTBasisAssignments%fitSource(15)- Type:
string
- Description:
?
CUESTBasisAssignments%fitSource(16)- Type:
string
- Description:
?
CUESTBasisAssignments%fitSource(17)- Type:
string
- Description:
?
CUESTBasisAssignments%fitSource(18)- Type:
string
- Description:
?
CUESTBasisAssignments%fitSource(19)- Type:
string
- Description:
?
CUESTBasisAssignments%fitSource(2)- Type:
string
- Description:
?
CUESTBasisAssignments%fitSource(20)- Type:
string
- Description:
?
CUESTBasisAssignments%fitSource(21)- Type:
string
- Description:
?
CUESTBasisAssignments%fitSource(22)- Type:
string
- Description:
?
CUESTBasisAssignments%fitSource(23)- Type:
string
- Description:
?
CUESTBasisAssignments%fitSource(24)- Type:
string
- Description:
?
CUESTBasisAssignments%fitSource(3)- Type:
string
- Description:
?
CUESTBasisAssignments%fitSource(4)- Type:
string
- Description:
?
CUESTBasisAssignments%fitSource(5)- Type:
string
- Description:
?
CUESTBasisAssignments%fitSource(6)- Type:
string
- Description:
?
CUESTBasisAssignments%fitSource(7)- Type:
string
- Description:
?
CUESTBasisAssignments%fitSource(8)- Type:
string
- Description:
?
CUESTBasisAssignments%fitSource(9)- Type:
string
- Description:
?
CUESTBasisAssignments%guessFile(1)- Type:
string
- Description:
?
CUESTBasisAssignments%guessFile(10)- Type:
string
- Description:
?
CUESTBasisAssignments%guessFile(11)- Type:
string
- Description:
?
CUESTBasisAssignments%guessFile(12)- Type:
string
- Description:
?
CUESTBasisAssignments%guessFile(13)- Type:
string
- Description:
?
CUESTBasisAssignments%guessFile(14)- Type:
string
- Description:
?
CUESTBasisAssignments%guessFile(15)- Type:
string
- Description:
?
CUESTBasisAssignments%guessFile(16)- Type:
string
- Description:
?
CUESTBasisAssignments%guessFile(17)- Type:
string
- Description:
?
CUESTBasisAssignments%guessFile(18)- Type:
string
- Description:
?
CUESTBasisAssignments%guessFile(19)- Type:
string
- Description:
?
CUESTBasisAssignments%guessFile(2)- Type:
string
- Description:
?
CUESTBasisAssignments%guessFile(20)- Type:
string
- Description:
?
CUESTBasisAssignments%guessFile(21)- Type:
string
- Description:
?
CUESTBasisAssignments%guessFile(22)- Type:
string
- Description:
?
CUESTBasisAssignments%guessFile(23)- Type:
string
- Description:
?
CUESTBasisAssignments%guessFile(24)- Type:
string
- Description:
?
CUESTBasisAssignments%guessFile(3)- Type:
string
- Description:
?
CUESTBasisAssignments%guessFile(4)- Type:
string
- Description:
?
CUESTBasisAssignments%guessFile(5)- Type:
string
- Description:
?
CUESTBasisAssignments%guessFile(6)- Type:
string
- Description:
?
CUESTBasisAssignments%guessFile(7)- Type:
string
- Description:
?
CUESTBasisAssignments%guessFile(8)- Type:
string
- Description:
?
CUESTBasisAssignments%guessFile(9)- Type:
string
- Description:
?
CUESTBasisAssignments%guessSource(1)- Type:
string
- Description:
?
CUESTBasisAssignments%guessSource(10)- Type:
string
- Description:
?
CUESTBasisAssignments%guessSource(11)- Type:
string
- Description:
?
CUESTBasisAssignments%guessSource(12)- Type:
string
- Description:
?
CUESTBasisAssignments%guessSource(13)- Type:
string
- Description:
?
CUESTBasisAssignments%guessSource(14)- Type:
string
- Description:
?
CUESTBasisAssignments%guessSource(15)- Type:
string
- Description:
?
CUESTBasisAssignments%guessSource(16)- Type:
string
- Description:
?
CUESTBasisAssignments%guessSource(17)- Type:
string
- Description:
?
CUESTBasisAssignments%guessSource(18)- Type:
string
- Description:
?
CUESTBasisAssignments%guessSource(19)- Type:
string
- Description:
?
CUESTBasisAssignments%guessSource(2)- Type:
string
- Description:
?
CUESTBasisAssignments%guessSource(20)- Type:
string
- Description:
?
CUESTBasisAssignments%guessSource(21)- Type:
string
- Description:
?
CUESTBasisAssignments%guessSource(22)- Type:
string
- Description:
?
CUESTBasisAssignments%guessSource(23)- Type:
string
- Description:
?
CUESTBasisAssignments%guessSource(24)- Type:
string
- Description:
?
CUESTBasisAssignments%guessSource(3)- Type:
string
- Description:
?
CUESTBasisAssignments%guessSource(4)- Type:
string
- Description:
?
CUESTBasisAssignments%guessSource(5)- Type:
string
- Description:
?
CUESTBasisAssignments%guessSource(6)- Type:
string
- Description:
?
CUESTBasisAssignments%guessSource(7)- Type:
string
- Description:
?
CUESTBasisAssignments%guessSource(8)- Type:
string
- Description:
?
CUESTBasisAssignments%guessSource(9)- Type:
string
- Description:
?
CUESTBasisAssignments%nAtoms- Type:
int
- Description:
?
CUESTBasisAssignments%primaryFile(1)- Type:
string
- Description:
?
CUESTBasisAssignments%primaryFile(10)- Type:
string
- Description:
?
CUESTBasisAssignments%primaryFile(11)- Type:
string
- Description:
?
CUESTBasisAssignments%primaryFile(12)- Type:
string
- Description:
?
CUESTBasisAssignments%primaryFile(13)- Type:
string
- Description:
?
CUESTBasisAssignments%primaryFile(14)- Type:
string
- Description:
?
CUESTBasisAssignments%primaryFile(15)- Type:
string
- Description:
?
CUESTBasisAssignments%primaryFile(16)- Type:
string
- Description:
?
CUESTBasisAssignments%primaryFile(17)- Type:
string
- Description:
?
CUESTBasisAssignments%primaryFile(18)- Type:
string
- Description:
?
CUESTBasisAssignments%primaryFile(19)- Type:
string
- Description:
?
CUESTBasisAssignments%primaryFile(2)- Type:
string
- Description:
?
CUESTBasisAssignments%primaryFile(20)- Type:
string
- Description:
?
CUESTBasisAssignments%primaryFile(21)- Type:
string
- Description:
?
CUESTBasisAssignments%primaryFile(22)- Type:
string
- Description:
?
CUESTBasisAssignments%primaryFile(23)- Type:
string
- Description:
?
CUESTBasisAssignments%primaryFile(24)- Type:
string
- Description:
?
CUESTBasisAssignments%primaryFile(3)- Type:
string
- Description:
?
CUESTBasisAssignments%primaryFile(4)- Type:
string
- Description:
?
CUESTBasisAssignments%primaryFile(5)- Type:
string
- Description:
?
CUESTBasisAssignments%primaryFile(6)- Type:
string
- Description:
?
CUESTBasisAssignments%primaryFile(7)- Type:
string
- Description:
?
CUESTBasisAssignments%primaryFile(8)- Type:
string
- Description:
?
CUESTBasisAssignments%primaryFile(9)- Type:
string
- Description:
?
CUESTBasisAssignments%primarySource(1)- Type:
string
- Description:
?
CUESTBasisAssignments%primarySource(10)- Type:
string
- Description:
?
CUESTBasisAssignments%primarySource(11)- Type:
string
- Description:
?
CUESTBasisAssignments%primarySource(12)- Type:
string
- Description:
?
CUESTBasisAssignments%primarySource(13)- Type:
string
- Description:
?
CUESTBasisAssignments%primarySource(14)- Type:
string
- Description:
?
CUESTBasisAssignments%primarySource(15)- Type:
string
- Description:
?
CUESTBasisAssignments%primarySource(16)- Type:
string
- Description:
?
CUESTBasisAssignments%primarySource(17)- Type:
string
- Description:
?
CUESTBasisAssignments%primarySource(18)- Type:
string
- Description:
?
CUESTBasisAssignments%primarySource(19)- Type:
string
- Description:
?
CUESTBasisAssignments%primarySource(2)- Type:
string
- Description:
?
CUESTBasisAssignments%primarySource(20)- Type:
string
- Description:
?
CUESTBasisAssignments%primarySource(21)- Type:
string
- Description:
?
CUESTBasisAssignments%primarySource(22)- Type:
string
- Description:
?
CUESTBasisAssignments%primarySource(23)- Type:
string
- Description:
?
CUESTBasisAssignments%primarySource(24)- Type:
string
- Description:
?
CUESTBasisAssignments%primarySource(3)- Type:
string
- Description:
?
CUESTBasisAssignments%primarySource(4)- Type:
string
- Description:
?
CUESTBasisAssignments%primarySource(5)- Type:
string
- Description:
?
CUESTBasisAssignments%primarySource(6)- Type:
string
- Description:
?
CUESTBasisAssignments%primarySource(7)- Type:
string
- Description:
?
CUESTBasisAssignments%primarySource(8)- Type:
string
- Description:
?
CUESTBasisAssignments%primarySource(9)- Type:
string
- Description:
?
CUESTBasisAssignments%region(1)- Type:
string
- Description:
?
CUESTBasisAssignments%region(10)- Type:
string
- Description:
?
CUESTBasisAssignments%region(11)- Type:
string
- Description:
?
CUESTBasisAssignments%region(12)- Type:
string
- Description:
?
CUESTBasisAssignments%region(13)- Type:
string
- Description:
?
CUESTBasisAssignments%region(14)- Type:
string
- Description:
?
CUESTBasisAssignments%region(15)- Type:
string
- Description:
?
CUESTBasisAssignments%region(16)- Type:
string
- Description:
?
CUESTBasisAssignments%region(17)- Type:
string
- Description:
?
CUESTBasisAssignments%region(18)- Type:
string
- Description:
?
CUESTBasisAssignments%region(19)- Type:
string
- Description:
?
CUESTBasisAssignments%region(2)- Type:
string
- Description:
?
CUESTBasisAssignments%region(20)- Type:
string
- Description:
?
CUESTBasisAssignments%region(21)- Type:
string
- Description:
?
CUESTBasisAssignments%region(22)- Type:
string
- Description:
?
CUESTBasisAssignments%region(23)- Type:
string
- Description:
?
CUESTBasisAssignments%region(24)- Type:
string
- Description:
?
CUESTBasisAssignments%region(3)- Type:
string
- Description:
?
CUESTBasisAssignments%region(4)- Type:
string
- Description:
?
CUESTBasisAssignments%region(5)- Type:
string
- Description:
?
CUESTBasisAssignments%region(6)- Type:
string
- Description:
?
CUESTBasisAssignments%region(7)- Type:
string
- Description:
?
CUESTBasisAssignments%region(8)- Type:
string
- Description:
?
CUESTBasisAssignments%region(9)- Type:
string
- Description:
?
CUESTOrbitals¶
- KF Section: CUESTOrbitals
Content: Orbital data stored by the GOUDA engine for restart and analysis.
CUESTOrbitals%coefficients- Type:
float_array
- Description:
Orbital expansion coefficients in the AO basis.
- Shape:
[nBasisFunctions, nOrbitals, nSpin]
CUESTOrbitals%energies- Type:
float_array
- Description:
Orbital energies for each orbital and spin.
- Shape:
[nOrbitals, nSpin]
CUESTOrbitals%nBasisFunctions- Type:
int
- Description:
Total number of basis functions.
CUESTOrbitals%nocc- Type:
int_array
- Description:
The number of occupied orbitals per spin.
- Shape:
[nSpin]
CUESTOrbitals%nOrbitals- Type:
int
- Description:
The number of orbitals stored per spin.
CUESTOrbitals%nSpin- Type:
int
- Description:
The number of spins stored.
CUESTOrbitals%occupations- Type:
float_array
- Description:
Orbital occupations for each orbital and spin.
- Shape:
[nOrbitals, nSpin]
CUESTPCM¶
- KF Section: CUESTPCM
Content: PCM restart data produced by the GOUDA engine.
CUESTPCM%nPoint- Type:
int
- Description:
Number of PCM surface points.
CUESTPCM%q- Type:
float_array
- Description:
PCM apparent surface charges used for restart.
- Shape:
[nPoint]
Fit¶
- KF Section: Fit
Content: Auxiliary basis used by the GOUDA engine.
Fit%aoCartesianXYZ- Type:
int_array
- Description:
Cartesian powers (x, y, z) for each AO basis function when Cartesian functions are used. This variable is present only when isSpherical = 0.
- Shape:
[3, nBasisFunctions]
Fit%aoL- Type:
int_array
- Description:
Angular momentum l for each AO basis function.
- Shape:
[nBasisFunctions]
Fit%aoM- Type:
int_array
- Description:
Magnetic quantum number m for each AO basis function when solid harmonic functions are used. This variable is present only when isSpherical = 1.
- Shape:
[nBasisFunctions]
Fit%aoOrdering- Type:
string
- Description:
AO ordering convention. For spherical shells the cuEST library and the GOUDA engine uses the CCA order 0, +1, -1, +2, -2, …; for Cartesian shells it uses lexical x/y/z exponent order.
Fit%aoShellLocalIndex- Type:
int_array
- Description:
1-based local function index within the shell.
- Shape:
[nBasisFunctions]
Fit%aoToAtom- Type:
int_array
- Description:
1-based atom index for each AO basis function.
- Shape:
[nBasisFunctions]
Fit%aoToShell- Type:
int_array
- Description:
1-based shell index for each AO basis function.
- Shape:
[nBasisFunctions]
Fit%basisFile- Type:
string
- Description:
Basis identifier used to construct this basis, typically the source GBS file name.
Fit%contractionCoefficient- Type:
float_array
- Description:
Flattened contraction coefficients, grouped by shell and contraction.
Fit%isSpherical- Type:
int
- Description:
1 if solid harmonic (pure/spherical) functions are used, 0 if Cartesian functions are used.
Fit%nAtoms- Type:
int
- Description:
Number of atoms.
Fit%nBasisFunctions- Type:
int
- Description:
Total number of AO basis functions.
Fit%nPrimitives- Type:
int
- Description:
Total number of primitives.
Fit%nShells- Type:
int
- Description:
Total number of shells.
Fit%primitiveExponent- Type:
float_array
- Description:
Primitive Gaussian exponents.
- Shape:
[nPrimitives]
Fit%shellContractionStart- Type:
int_array
- Description:
1-based start index of the contraction coefficient block for each shell in contractionCoefficient.
- Shape:
[nShells]
Fit%shellL- Type:
int_array
- Description:
Angular momentum l of each shell.
- Shape:
[nShells]
Fit%shellNContraction- Type:
int_array
- Description:
Number of contractions in each shell.
- Shape:
[nShells]
Fit%shellNPrimitive- Type:
int_array
- Description:
Number of primitives in each shell.
- Shape:
[nShells]
Fit%shellPrimitiveStart- Type:
int_array
- Description:
1-based start index of the primitives for each shell in primitiveExponent.
- Shape:
[nShells]
Fit%shellToAtom- Type:
int_array
- Description:
1-based atom index for each shell.
- Shape:
[nShells]
General¶
- KF Section: General
Content: General information about the GOUDA 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?
GuessBasis¶
- KF Section: GuessBasis
Content: Guess Basis.
GuessBasis%contractionCoefficient- Type:
float_array
- Description:
Contraction coefficient
GuessBasis%isSpherical- Type:
int
- Description:
?
GuessBasis%nAtoms- Type:
int
- Description:
Number of atoms
GuessBasis%nBasisFunctions- Type:
int
- Description:
Number of basis functions
GuessBasis%nPrimitives- Type:
int
- Description:
?
GuessBasis%nShells- Type:
int
- Description:
Number of shells
GuessBasis%primitiveExponent- Type:
float_array
- Description:
?
GuessBasis%shellL- Type:
int_array
- Description:
?
GuessBasis%shellNPrimitive- Type:
int_array
- Description:
Number of primitives
GuessBasis%shellToAtom- Type:
int_array
- Description:
?
Low Frequency Correction¶
- KF Section: Low Frequency Correction
Content: Configuration for the Head-Gordon Dampener-powered Free Rotor Interpolation.
Low Frequency Correction%Alpha- Type:
float
- Description:
Exponent term for the Head-Gordon dampener.
Low Frequency Correction%Frequency- Type:
float
- Description:
Frequency around which interpolation happens, in 1/cm.
Low Frequency Correction%Moment of Inertia- Type:
float
- Description:
Used to make sure frequencies of less than ca. 1 1/cm don’t overestimate entropy, in kg m^2.
Molecule¶
- KF Section: Molecule
Content: The input molecule of the calculation.
Molecule%AtomicNumbers- Type:
int_array
- Description:
Atomic number ‘Z’ of the atoms in the system
- Shape:
[nAtoms]
Molecule%AtomMasses- Type:
float_array
- Description:
Masses of the atoms
- Unit:
a.u.
- Values range:
[0, ‘\infinity’]
- Shape:
[nAtoms]
Molecule%AtomSymbols- Type:
string
- Description:
The atom’s symbols (e.g. ‘C’ for carbon)
- Shape:
[nAtoms]
Molecule%bondOrders- Type:
float_array
- Description:
The bond orders for the bonds in the system. The indices of the two atoms participating in the bond are defined in the arrays ‘fromAtoms’ and ‘toAtoms’. e.g. bondOrders[1]=2, fromAtoms[1]=4 and toAtoms[1]=7 means that there is a double bond between atom number 4 and atom number 7
Molecule%Charge- Type:
float
- Description:
Net charge of the system
- Unit:
e
Molecule%Coords- Type:
float_array
- Description:
Coordinates of the nuclei (x,y,z)
- Unit:
bohr
- Shape:
[3, nAtoms]
Molecule%eeAttachTo- Type:
int_array
- Description:
UNUSED IN AMS>=2026. A multipole may be attached to an atom. This influences the energy gradient.
Molecule%eeChargeWidth- Type:
float
- Description:
If charge broadening was used for external charges, this represents the width of the charge distribution.
Molecule%eeEField- Type:
float_array
- Description:
The external homogeneous electric field.
- Unit:
hartree/(e*bohr)
- Shape:
[3]
Molecule%eeLatticeVectors- Type:
float_array
- Description:
UNUSED IN AMS>=2026. The lattice vectors used for the external point- or multipole- charges.
- Unit:
bohr
- Shape:
[3, eeNLatticeVectors]
Molecule%eeMulti- Type:
float_array
- Description:
The values of the external point- or multipole- charges.
- Unit:
a.u.
- Shape:
[eeNZlm, eeNMulti]
Molecule%eeNLatticeVectors- Type:
int
- Description:
UNUSED IN AMS>=2026. The number of lattice vectors for the external point- or multipole- charges.
Molecule%eeNMulti- Type:
int
- Description:
The number of external point- or multipole- charges.
Molecule%eeNZlm- Type:
int
- Description:
When external point- or multipole- charges are used, this represents the number of spherical harmonic components. E.g. if only point charges were used, eeNZlm=1 (s-component only). If point charges and dipole moments were used, eeNZlm=4 (s, px, py and pz).
Molecule%eeUseChargeBroadening- Type:
bool
- Description:
Whether or not the external charges are point-like or broadened.
Molecule%eeXYZ- Type:
float_array
- Description:
The position of the external point- or multipole- charges.
- Unit:
bohr
- Shape:
[3, eeNMulti]
Molecule%EngineAtomicInfo- Type:
string_fixed_length
- Description:
Atom-wise info possibly used by the engine.
Molecule%fromAtoms- Type:
int_array
- Description:
Index of the first atom in a bond. See the bondOrders array
Molecule%latticeDisplacements- Type:
int_array
- Description:
The integer lattice translations for the bonds defined in the variables bondOrders, fromAtoms and toAtoms.
Molecule%LatticeVectors- Type:
float_array
- Description:
Lattice vectors
- Unit:
bohr
- Shape:
[3, nLatticeVectors]
Molecule%nAtoms- Type:
int
- Description:
The number of atoms in the system
Molecule%nAtomsTypes- Type:
int
- Description:
The number different of atoms types
Molecule%nLatticeVectors- Type:
int
- Description:
Number of lattice vectors (i.e. number of periodic boundary conditions)
- Possible values:
[0, 1, 2, 3]
Molecule%toAtoms- Type:
int_array
- Description:
Index of the second atom in a bond. See the bondOrders array
Thermodynamics¶
- KF Section: Thermodynamics
Content: Thermodynamic properties computed from normal modes.
Thermodynamics%Enthalpy- Type:
float_array
- Description:
Enthalpy.
- Unit:
a.u.
- Shape:
[nTemperatures]
Thermodynamics%Entropy rotational- Type:
float_array
- Description:
Rotational contribution to the entropy.
- Unit:
a.u.
- Shape:
[nTemperatures]
Thermodynamics%Entropy total- Type:
float_array
- Description:
Total entropy.
- Unit:
a.u.
- Shape:
[nTemperatures]
Thermodynamics%Entropy translational- Type:
float_array
- Description:
Translational contribution to the entropy.
- Unit:
a.u.
- Shape:
[nTemperatures]
Thermodynamics%Entropy vibrational- Type:
float_array
- Description:
Vibrational contribution to the entropy.
- Unit:
a.u.
- Shape:
[nTemperatures]
Thermodynamics%Gibbs free Energy- Type:
float_array
- Description:
Gibbs free energy.
- Unit:
a.u.
- Shape:
[nTemperatures]
Thermodynamics%Heat Capacity rotational- Type:
float_array
- Description:
Rotational contribution to the heat capacity.
- Unit:
a.u.
- Shape:
[nTemperatures]
Thermodynamics%Heat Capacity total- Type:
float_array
- Description:
Total heat capacity.
- Unit:
a.u.
- Shape:
[nTemperatures]
Thermodynamics%Heat Capacity translational- Type:
float_array
- Description:
Translational contribution to the heat capacity.
- Unit:
a.u.
- Shape:
[nTemperatures]
Thermodynamics%Heat Capacity vibrational- Type:
float_array
- Description:
Vibrational contribution to the heat capacity.
- Unit:
a.u.
- Shape:
[nTemperatures]
Thermodynamics%Inertia direction vectors- Type:
float_array
- Description:
Inertia direction vectors.
- Shape:
[3, 3]
Thermodynamics%Internal Energy rotational- Type:
float_array
- Description:
Rotational contribution to the internal energy.
- Unit:
a.u.
- Shape:
[nTemperatures]
Thermodynamics%Internal Energy total- Type:
float_array
- Description:
Total internal energy.
- Unit:
a.u.
Thermodynamics%Internal Energy translational- Type:
float_array
- Description:
Translational contribution to the internal energy.
- Unit:
a.u.
- Shape:
[nTemperatures]
Thermodynamics%Internal Energy vibrational- Type:
float_array
- Description:
Vibrational contribution to the internal energy.
- Unit:
a.u.
- Shape:
[nTemperatures]
Thermodynamics%lowFreqEntropy- Type:
float_array
- Description:
Entropy contributions from low frequencies (see ‘lowFrequencies’).
- Unit:
a.u.
- Shape:
[nLowFrequencies]
Thermodynamics%lowFreqHeatCapacity- Type:
float_array
- Description:
Heat capacity contributions from low frequencies (see ‘lowFrequencies’).
- Unit:
a.u.
- Shape:
[nLowFrequencies]
Thermodynamics%lowFreqInternalEnergy- Type:
float_array
- Description:
Internal energy contributions from low frequencies (see ‘lowFrequencies’).
- Unit:
a.u.
- Shape:
[nLowFrequencies]
Thermodynamics%lowFrequencies- Type:
float_array
- Description:
Frequencies below 20 cm^-1 (contributions from frequencies below 20 cm^-1 are not included in vibrational sums, and are saved separately to ‘lowFreqEntropy’, ‘lowFreqInternalEnergy’ and ‘lowFreqInternalEnergy’). Note: this does not apply to RRHO-corrected quantities.
- Unit:
cm^-1
- Shape:
[nLowFrequencies]
Thermodynamics%Moments of inertia- Type:
float_array
- Description:
Moments of inertia.
- Unit:
a.u.
- Shape:
[3]
Thermodynamics%nLowFrequencies- Type:
int
- Description:
Number of elements in the array lowFrequencies.
Thermodynamics%nTemperatures- Type:
int
- Description:
Number of temperatures.
Thermodynamics%Pressure- Type:
float
- Description:
Pressure used.
- Unit:
atm
Thermodynamics%RRHOCorrectedHeatCapacity- Type:
float_array
- Description:
Heat capacity T*S corrected using the ‘low vibrational frequency free rotor interpolation corrections’.
- Unit:
a.u.
- Shape:
[nTemperatures]
Thermodynamics%RRHOCorrectedInternalEnergy- Type:
float_array
- Description:
Internal energy T*S corrected using the ‘low vibrational frequency free rotor interpolation corrections’.
- Unit:
a.u.
- Shape:
[nTemperatures]
Thermodynamics%RRHOCorrectedTS- Type:
float_array
- Description:
T*S corrected using the ‘low vibrational frequency free rotor interpolation corrections’.
- Unit:
a.u.
- Shape:
[nTemperatures]
Thermodynamics%Temperature- Type:
float_array
- Description:
List of temperatures at which properties are calculated.
- Unit:
a.u.
- Shape:
[nTemperatures]
Thermodynamics%TS- Type:
float_array
- Description:
T*S, i.e. temperature times entropy.
- Unit:
a.u.
- Shape:
[nTemperatures]
Vibrations¶
- KF Section: Vibrations
Content: Information related to molecular vibrations.
Vibrations%ExcitedStateLifetime- Type:
float
- Description:
Raman excited state lifetime.
- Unit:
hartree
Vibrations%ForceConstants- Type:
float_array
- Description:
The force constants of the vibrations.
- Unit:
hartree/bohr^2
- Shape:
[nNormalModes]
Vibrations%Frequencies[cm-1]- Type:
float_array
- Description:
The vibrational frequencies of the normal modes.
- Unit:
cm^-1
- Shape:
[nNormalModes]
Vibrations%Intensities[km/mol]- Type:
float_array
- Description:
The intensity of the normal modes.
- Unit:
km/mol
- Shape:
[nNormalModes]
Vibrations%IrReps- Type:
lchar_string_array
- Description:
Symmetry symbol of the normal mode.
- Shape:
[nNormalModes]
Vibrations%ModesNorm2- Type:
float_array
- Description:
Norms of the rigid motions.
- Shape:
[nNormalModes+nRigidModes]
Vibrations%ModesNorm2*- Type:
float_array
- Description:
Norms of the rigid motions (for a given irrep…?).
- Shape:
[nNormalModes+nRigidModes]
Vibrations%nNormalModes- Type:
int
- Description:
Number of normal modes.
Vibrations%NoWeightNormalMode(#)- Type:
float_array
- Description:
?.
- Shape:
[3, Molecule%nAtoms]
Vibrations%NoWeightRigidMode(#)- Type:
float_array
- Description:
?
- Shape:
[3, Molecule%nAtoms]
Vibrations%nRigidModes- Type:
int
- Description:
Number of rigid modes.
Vibrations%nSemiRigidModes- Type:
int
- Description:
Number of semi-rigid modes.
Vibrations%PVDOS- Type:
float_array
- Description:
Partial vibrational density of states.
- Values range:
[0.0, 1.0]
- Shape:
[nNormalModes, Molecule%nAtoms]
Vibrations%RamanDepolRatioLin- Type:
float_array
- Description:
Raman depol ratio (lin).
- Shape:
[nNormalModes]
Vibrations%RamanDepolRatioNat- Type:
float_array
- Description:
Raman depol ratio (nat).
- Shape:
[nNormalModes]
Vibrations%RamanIncidentFreq- Type:
float
- Description:
Raman incident light frequency.
- Unit:
hartree
Vibrations%RamanIntens[A^4/amu]- Type:
float_array
- Description:
Raman intensities
- Unit:
A^4/amu
- Shape:
[nNormalModes]
Vibrations%ReducedMasses- Type:
float_array
- Description:
The reduced masses of the normal modes.
- Unit:
a.u.
- Values range:
[0, ‘\infinity’]
- Shape:
[nNormalModes]
Vibrations%RotationalStrength- Type:
float_array
- Description:
The rotational strength of the normal modes.
- Shape:
[nNormalModes]
Vibrations%TransformationMatrix- Type:
float_array
- Description:
?
- Shape:
[3, Molecule%nAtoms, nNormalModes]
Vibrations%VROACIDBackward- Type:
float_array
- Description:
VROA Circular Intensity Differential: Backward scattering.
- Unit:
10⁻3
- Shape:
[nNormalModes]
Vibrations%VROACIDDePolarized- Type:
float_array
- Description:
VROA Circular Intensity Differential: Depolarized scattering.
- Unit:
10⁻3
- Shape:
[nNormalModes]
Vibrations%VROACIDForward- Type:
float_array
- Description:
VROA Circular Intensity Differential: Forward scattering.
- Unit:
10⁻3
- Shape:
[nNormalModes]
Vibrations%VROACIDPolarized- Type:
float_array
- Description:
VROA Circular Intensity Differential: Polarized scattering.
- Unit:
10⁻3
- Shape:
[nNormalModes]
Vibrations%VROADeltaBackward- Type:
float_array
- Description:
VROA Intensity: Backward scattering.
- Unit:
10⁻3 A^4/amu
- Shape:
[nNormalModes]
Vibrations%VROADeltaDePolarized- Type:
float_array
- Description:
VROA Intensity: Depolarized scattering.
- Unit:
10⁻3 A^4/amu
- Shape:
[nNormalModes]
Vibrations%VROADeltaForward- Type:
float_array
- Description:
VROA Intensity: Forward scattering.
- Unit:
10⁻3 A^4/amu
- Shape:
[nNormalModes]
Vibrations%VROADeltaPolarized- Type:
float_array
- Description:
VROA Intensity: Polarized scattering.
- Unit:
10⁻3 A^4/amu
- Shape:
[nNormalModes]
Vibrations%ZeroPointEnergy- Type:
float
- Description:
Vibrational zero-point energy.
- Unit:
hartree