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 band.rkf¶
- AMSResults
Section content: Generic results of the BAND 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%Orders
- Type
archived_float_array
- Description
The bond orders.
AMSResults%BulkModulus
- Type
float
- Description
The Bulk modulus (conversion factor from hartree/bohr^3 to GPa: 29421.026)
- Unit
hartree/bohr^3
AMSResults%Charges
- Type
float_array
- Description
Net atomic charges as computed by the engine (for example, the Charges for a water molecule might be [-0.6, 0.3, 0.3]). The method used to compute these atomic charges depends on the engine.
- Unit
e
- Shape
[Molecule%nAtoms]
AMSResults%DipoleGradients
- Type
float_array
- Description
Derivative of the dipole moment with respect to nuclear displacements.
- Shape
[3, 3, Molecule%nAtoms]
AMSResults%DipoleMoment
- Type
float_array
- Description
Dipole moment vector (x,y,z)
- Unit
e*bohr
- Shape
[3]
AMSResults%ElasticTensor
- Type
float_array
- Description
The elastic tensor in Voigt notation (6x6 matrix for 3D periodic systems, 3x3 matrix for 2D periodic systems, 1x1 matrix for 1D periodic systems).
- Unit
hartree/bohr^nLatticeVectors
- Shape
[:, :]
AMSResults%Energy
- Type
float
- Description
The energy computed by the engine.
- Unit
hartree
AMSResults%fractionalOccupation
- Type
bool
- Description
Whether of not we have fractionally occupied orbitals (i.e. not all occupations are integer numbers).
AMSResults%Gradients
- Type
float_array
- Description
The nuclear gradients.
- Unit
hartree/bohr
- Shape
[3, Molecule%nAtoms]
AMSResults%Hessian
- Type
float_array
- Description
The Hessian matrix
- Unit
hartree/bohr^2
- Shape
[3*Molecule%nAtoms, 3*Molecule%nAtoms]
AMSResults%HOMOEnergy
- Type
float_array
- Description
Molecular Orbital Info: energy of the HOMO.
- Unit
hartree
- Shape
[nSpin]
AMSResults%HOMOIndex
- Type
int_array
- Description
Molecular Orbital Info: index in the arrays orbitalEnergies and orbitalOccupations corresponding to the HOMO.
- Shape
[nSpin]
AMSResults%HOMOLUMOGap
- Type
float_array
- Description
Molecular Orbital Info: HOMO-LUMO gap per spin.
- Unit
hartree
- Shape
[nSpin]
AMSResults%LUMOEnergy
- Type
float_array
- Description
Molecular Orbital Info: energy of the LUMO.
- Unit
hartree
- Shape
[nSpin]
AMSResults%LUMOIndex
- Type
int_array
- Description
Molecular Orbital Info: index in the arrays orbitalEnergies and orbitalOccupations corresponding to the LUMO.
- Shape
[nSpin]
AMSResults%Molecules
- Type
subsection
- Description
Molecules
AMSResults%Molecules%AtCount
- Type
archived_int_array
- Description
shape=(nMolType), Summary: number of atoms per formula.
AMSResults%Molecules%Atoms
- Type
archived_int_array
- Description
shape=(nAtoms), atoms(index(i):index(i+1)-1) = atom indices of molecule i
AMSResults%Molecules%Count
- Type
archived_int_array
- Description
Mol count per formula.
AMSResults%Molecules%Formulas
- Type
string
- Description
Summary: unique molecule formulas
AMSResults%Molecules%Index
- Type
archived_int_array
- Description
shape=(nMol+1), index(i) = index of the first atom of molecule i in array atoms(:)
AMSResults%Molecules%Type
- Type
archived_int_array
- Description
shape=(nMol), type of the molecule, reference to the summary arrays below
AMSResults%nOrbitals
- Type
int
- Description
Molecular Orbital Info: number of orbitals.
AMSResults%nSpin
- Type
int
- Description
Molecular Orbital Info: number spins (1: spin-restricted or spin-orbit coupling, 2: spin unrestricted).
AMSResults%orbitalEnergies
- Type
float_array
- Description
Molecular Orbital Info: the orbital energies.
- Unit
hartree
- Shape
[nOrbitals, nSpin]
AMSResults%orbitalOccupations
- Type
float_array
- Description
Molecular Orbital Info: the orbital occupation numbers. For spin restricted calculations, the value will be between 0 and 2. For spin unrestricted or spin-orbit coupling the values will be between 0 and 1.
- Shape
[nOrbitals, nSpin]
AMSResults%PESPointCharacter
- Type
string
- Description
The character of a PES point.
- Possible values
[‘local minimum’, ‘transition state’, ‘stationary point with >1 negative frequencies’, ‘non-stationary point’]
AMSResults%PoissonRatio
- Type
float
- Description
The Poisson ratio
AMSResults%ShearModulus
- Type
float
- Description
The Shear modulus (conversion factor from hartree/bohr^3 to GPa: 29421.026)
- Unit
hartree/bohr^3
AMSResults%SmallestHOMOLUMOGap
- Type
float
- Description
Molecular Orbital Info: the smallest HOMO-LUMO gap irrespective of spin (i.e. min(LUMO) - max(HOMO)).
- Unit
hartree
AMSResults%StressTensor
- Type
float_array
- Description
The clamped-ion stress tensor in Cartesian notation.
- Unit
hartree/bohr^nLatticeVectors
- Shape
[:, :]
AMSResults%YoungModulus
- Type
float
- Description
The Young modulus (conversion factor from hartree/bohr^3 to GPa: 29421.026)
- Unit
hartree/bohr^3
- AngularBoost
Section content: Both the Becke grid and the Zlm fit grid may boost the angular grid for certain areas.
AngularBoost%boost
- Type
bool_array
- Description
Whether to use a booster grid per atom.
- band_curves
Section content: Band dispersion curves.
band_curves%brav_type
- Type
string
- Description
Type of the lattice.
band_curves%Edge_#_bands
- Type
float_array
- Description
The band energies
- Shape
[nBands, nSpin, :]
band_curves%Edge_#_direction
- Type
float_array
- Description
Direction vector.
- Shape
[nDimK]
band_curves%Edge_#_fatBands
- Type
float_array
- Description
Fat band split up of the bands
- Shape
[nBas, nBands, nSpin, :]
band_curves%Edge_#_kPoints
- Type
float_array
- Description
Coordinates for points along the edge.
- Shape
[nDimK, :]
band_curves%Edge_#_labels
- Type
lchar_string_array
- Description
Labels for begin and end point of the edge.
- Shape
[2]
band_curves%Edge_#_lGamma
- Type
bool
- Description
Is gamma point?
band_curves%Edge_#_nKPoints
- Type
int
- Description
The nr. of k points along the edge.
band_curves%Edge_#_vertices
- Type
float_array
- Description
Begin and end point of the edge.
- Shape
[nDimK, 2]
band_curves%Edge_#_xFor1DPlotting
- Type
float_array
- Description
x Coordinate for points along the edge.
- Shape
[:]
band_curves%indexLowestBand
- Type
int
- Description
?
band_curves%nBands
- Type
int
- Description
Number of bands.
band_curves%nBas
- Type
int
- Description
Number of basis functions.
band_curves%nDimK
- Type
int
- Description
Dimension of the reciprocal space.
band_curves%nEdges
- Type
int
- Description
The number of edges. An edge is a line-segment through k-space. It has a begin and end point and possibly points in between.
band_curves%nEdgesInPath
- Type
int
- Description
A path is built up from a number of edges.
band_curves%nSpin
- Type
int
- Description
Number of spin components.
- Possible values
[1, 2]
band_curves%path
- Type
int_array
- Description
If the (edge) index is negative it means that the vertices of the edge abs(index) are swapped e.g. path = (1,2,3,0,-3,-2,-1) goes though edges 1,2,3, then there’s a jump, and then it goes back.
- Shape
[nEdgesInPath]
band_curves%path_type
- Type
string
- Description
?
- BandStructure
Section content: Info regarding the band structure…
BandStructure%BandGap
- Type
float
- Description
The band gap. For molecules this is the HOMO-LUMO gap.
- Unit
hartree
BandStructure%bandsEnergyRange
- Type
float_array
- Description
The energy ranges (min/max) of the bands
- Unit
hartree
- Shape
[2, nBand, nSpin]
BandStructure%BottomConductionBand
- Type
float
- Description
The bottom of the conduction band
- Unit
hartree
BandStructure%CoordsBottomConductionBand
- Type
float_array
- Description
The coordinates in k-space of the bottom of the conduction band
- Unit
1/bohr
- Shape
[nDimK]
BandStructure%CoordsTopValenceBand
- Type
float_array
- Description
The coordinates in k-space of the top of the valence band
- Unit
1/bohr
- Shape
[nDimK]
BandStructure%DerivativeDiscontinuity
- Type
float
- Description
Correction to be added to the band gap to get the fundamental gap. (band only)
- Unit
hartree
BandStructure%FermiEnergy
- Type
float
- Description
Fermi level
- Unit
hartree
BandStructure%HasGap
- Type
bool
- Description
Whether the system has a gap.
BandStructure%HomoBandIndex
- Type
int
- Description
The index of the highest occupied band
BandStructure%HomoDegeneracy
- Type
int
- Description
How many states are exactly at the HOMO level
BandStructure%HomoSpinIndex
- Type
int
- Description
In case of an unrestricted calculation: which of the two spins has the HOMO?
BandStructure%LumoBandIndex
- Type
int
- Description
The index of the lowest unoccupied band
BandStructure%LumoDegeneracy
- Type
int
- Description
How many states are exactly at the LUMO level
BandStructure%LumoSpinIndex
- Type
int
- Description
In case of an unrestricted calculation: which of the two spins has the LUMO?
BandStructure%nBand
- Type
int
- Description
The number of bands for which the band ranges are stored.
BandStructure%nDimK
- Type
int
- Description
The number of dimensions for the k-coordinates for CoordsTopValenceBand and CoordsBottomConductionBand.
BandStructure%nSpin
- Type
int
- Description
If 1: spin restricted calculation. For unrestricted results it has the value of 2.
- Possible values
[1, 2]
BandStructure%TopValenceBand
- Type
float
- Description
The top of the valence band
- Unit
hartree
- basis
Section content: Information on the basis set.
basis%core functions/part
- Type
int_array
- Description
Number of core functions per part.
- Shape
[number of parts]
basis%core functions/type
- Type
int_array
- Description
Number of core functions per type.
- Shape
[geometry%ntyp]
basis%core_labels
- Type
lchar_string_array
- Description
Labels for the core functions.
- Shape
[ncores]
basis%icpat
- Type
int_array
- Description
See ifpat, but now for core functions.
- Shape
[ncores, Molecule%nAtoms]
basis%icpati
- Type
int_array
- Description
See ifpati, but now for core functions.
- Shape
[2, ncores]
basis%idosat
- Type
int_array
- Description
Atom i in dos order is atom idosat(i) as on input.
- Shape
[Molecule%nAtoms]
basis%idosati
- Type
int_array
- Description
Atom i in input order is atom idosati(i) in dos order.
- Shape
[Molecule%nAtoms]
basis%ifpat
- Type
int_array
- Description
If you specify the atom number $i$, as on input, and the basis function on that atom $j$, counting first all NAO’s of that atom and then all STOs, the number of the basis function is { t ifpat(j,i)}.
- Shape
[nbas, Molecule%nAtoms]
basis%ifpati
- Type
int_array
- Description
If you know the basis function $k$, it was function { t ifpati(2,$k$)} on atom { t ifpati(1,$k$)}.
- Shape
[2, nbas]
basis%ilmdos
- Type
int_array
- Description
Used for DOS analysis. 1: atom (internal order), 2:l, 3: m.
- Shape
[3, nbas+ncores]
basis%is NAO all functions
- Type
bool_array
- Description
Whether a function is a NAO (a solution for a spherical atom), rather than an STO.
- Shape
[ncores+nbas]
basis%Maximum l value fit
- Type
int
- Description
Maximum l value of the STO fit functions, if any.
basis%nbas
- Type
int
- Description
Number of (valence) basis functions used during the SCF.
basis%ncores
- Type
int
- Description
Number of frozen core functions.
basis%number of parts
- Type
int
- Description
Number of parts (fragments), normally atoms.
basis%Quantum numbers for all function
- Type
int_array
- Description
atom number,l,m for all functions, first core then valence. Atom index is in internal order.
- Shape
[3, ncores+nbas]
basis%valence functions/part
- Type
int_array
- Description
Number of valence functions per part.
- Shape
[number of parts]
basis%valence functions/type
- Type
int_array
- Description
Number of valence functions per type.
- Shape
[geometry%ntyp]
basis%valence_labels
- Type
lchar_string_array
- Description
Labels for the valence functions.
- Shape
[ncores]
- BeckeGridConfig
Section content: Configuration used to create the Becke grid.
BeckeGridConfig%angLOrder
- Type
int_array
- Description
?.
- Shape
[:]
BeckeGridConfig%beckeMapParams
- Type
float_array
- Description
Mapping parameter per atom.
- Shape
[nAtoms]
BeckeGridConfig%includeRadialWeights
- Type
bool
- Description
Whether or not to include the radial weights. Normally you want this.
BeckeGridConfig%isSymmetryUnique
- Type
bool_array
- Description
Is an atom symmetry unique?
- Shape
[nAtoms]
BeckeGridConfig%minimumRadius
- Type
float
- Description
To solve the exact singularity a small hard sphere around the nuclei can be used. The partition function starts beyond this radius.
BeckeGridConfig%mpvPartitionCheckSpheres
- Type
bool
- Description
Whether or not to check the spheres for the MPV partitioning.
BeckeGridConfig%nAtoms
- Type
int
- Description
Number of atoms.
BeckeGridConfig%nRadPoints
- Type
int_array
- Description
Number of radial points per atom.
- Shape
[nAtoms]
BeckeGridConfig%oper
- Type
float_array
- Description
Point group part of the symmetry operators.
- Shape
[3, 3, :]
BeckeGridConfig%partitionFunThresh
- Type
float
- Description
Threshold for the partition function.
BeckeGridConfig%qAtoms
- Type
float_array
- Description
Atomic number per atom.
- Shape
[nAtoms]
BeckeGridConfig%quality
- Type
string_fixed_length
- Description
Quality used.
BeckeGridConfig%transl
- Type
float_array
- Description
Translational part of the symmetry operators.
- Shape
[3, :]
BeckeGridConfig%vectors
- Type
float_array
- Description
Lattice vectors
- Unit
bohr
BeckeGridConfig%xyzAtoms
- Type
float_array
- Description
Atom coordinates.
- Unit
bohr
- Shape
[3, nAtoms]
- BeckeGridConfig(fit)
Section content: The Zlm fit employs also a becke grid, but one that is typically less dense.
BeckeGridConfig(fit)%angLOrder
- Type
int_array
- Description
?.
- Shape
[:]
BeckeGridConfig(fit)%beckeMapParams
- Type
float_array
- Description
Mapping parameter per atom.
- Shape
[nAtoms]
BeckeGridConfig(fit)%includeRadialWeights
- Type
bool
- Description
Whether or not to include the radial weights. Normally you want this.
BeckeGridConfig(fit)%isSymmetryUnique
- Type
bool_array
- Description
Is an atom symmetry unique?
- Shape
[nAtoms]
BeckeGridConfig(fit)%minimumRadius
- Type
float
- Description
To solve the exact singularity a small hard sphere around the nuclei can be used. The partition function starts beyond this radius.
BeckeGridConfig(fit)%mpvPartitionCheckSpheres
- Type
bool
- Description
Whether or not to check the spheres for the MPV partitioning.
BeckeGridConfig(fit)%nAtoms
- Type
int
- Description
Number of atoms.
BeckeGridConfig(fit)%nRadPoints
- Type
int_array
- Description
Number of radial points per atom.
- Shape
[nAtoms]
BeckeGridConfig(fit)%oper
- Type
float_array
- Description
Point group part of the symmetry operators.
- Shape
[3, 3, :]
BeckeGridConfig(fit)%partitionFunThresh
- Type
float
- Description
Threshold for the partition function.
BeckeGridConfig(fit)%qAtoms
- Type
float_array
- Description
Atomic number per atom.
- Shape
[nAtoms]
BeckeGridConfig(fit)%quality
- Type
string_fixed_length
- Description
Quality used.
BeckeGridConfig(fit)%transl
- Type
float_array
- Description
Translational part of the symmetry operators.
- Shape
[3, :]
BeckeGridConfig(fit)%vectors
- Type
float_array
- Description
Lattice vectors
- Unit
bohr
BeckeGridConfig(fit)%xyzAtoms
- Type
float_array
- Description
Atom coordinates.
- Unit
bohr
- Shape
[3, nAtoms]
- Berry phase
Section content: The Berry phase method is a way to define a dipole in a periodic system.
Berry phase%Dipole moment (a.u.)
- Type
float_array
- Description
Dipole moment.
- Unit
a.u.
- Shape
[kspace%ndim]
- Bond energies
Section content: Bond energies for various hard-coded functionals. The energies are not self consistent, and obtained from the same SCF density.
Bond energies%*
- Type
float
- Description
Bond energy according to the functional used during the SCF. The name is the name of the functional. Used if fnal bond energy is according the the SCF functional.
- Unit
hartree
Bond energies%all
- Type
float_array
- Description
All 14 hardcoded bond energies in an array.
- Unit
hartree
- Shape
[14]
Bond energies%Becke (alt)
- Type
float
- Description
Bond energy according to the Becke (alt) functional.
- Unit
hartree
Bond energies%Becke88
- Type
float
- Description
Bond energy according to the Becke88 (exchange) functional.
- Unit
hartree
Bond energies%Becke88+LYP
- Type
float
- Description
Bond energy according to the Becke88+LYP functional.
- Unit
hartree
Bond energies%Becke88+Perdew86
- Type
float
- Description
Bond energy according to the Becke88 plus Perdew86 (XC) functional.
- Unit
hartree
Bond energies%EV93x+PW91c
- Type
float
- Description
Bond energy according to the EV93x+PW91c functional.
- Unit
hartree
Bond energies%final bond energy
- Type
float
- Description
Bond energy according to the functional used during the SCF.
- Unit
hartree
Bond energies%LDA
- Type
float
- Description
Bond energy according to the LDA functional.
- Unit
hartree
Bond energies%PBE
- Type
float
- Description
Bond energy according to the PBE functional.
- Unit
hartree
Bond energies%PBESOL
- Type
float
- Description
Bond energy according to the PBESOL functional.
- Unit
hartree
Bond energies%Perdew-Wang (91) X
- Type
float
- Description
Bond energy according to the Perdew-Wang (91) (exchange) functional.
- Unit
hartree
Bond energies%Perdew-Wang (91) X+C
- Type
float
- Description
Bond energy according to the Perdew-Wang (91) X+C functional.
- Unit
hartree
Bond energies%PW86x+Perdew86c
- Type
float
- Description
Bond energy according to the PW86x+Perdew86c functional.
- Unit
hartree
Bond energies%RGE2
- Type
float
- Description
Bond energy according to the RGE2 functional.
- Unit
hartree
Bond energies%RPBE
- Type
float
- Description
Bond energy according to the RPBE functional.
- Unit
hartree
Bond energies%SELF-CONSISTENT
- Type
float
- Description
Bond energy according to the functional used during the SCF, in case that it is different from the final bond energy.
- Unit
hartree
- Bond energies (meta) GGAs
Section content: XC energy terms according to some hardcoded list of functionals.
Bond energies (meta) GGAs%BLYP
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%BOP
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%BP
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%FT97
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%HCTH/120
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%HCTH/147
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%HCTH/407
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%HCTH/93
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%KCIS-modified
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%KCIS-original
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%KT1
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%KT2
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%LDA(VWN)
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%M06-L
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%M11-L
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%mPBE
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%mPBEKCIS
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%mPW
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%MS0
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%MS1
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%MS2
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%MVS
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%MVSx
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%OLYP
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%OPBE
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%OPerdew
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%PBE
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%PBEsol
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%PKZB
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%PKZBx-KCIScor
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%PW91
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%revPBE
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%revTPSS
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%RGE2
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%RPBE
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%SCAN
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%SOGGA
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%SOGGA11
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%SSB-D
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%TASK
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%TASKCC
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%TASKCCALDA
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%TASKLDA
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%TASKSCAN
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%TASKxc
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%tau-HCTH
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%TPSS
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%VS98
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%VS98-x(xc)
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%VS98-x-only
- Type
float
- Description
.
- Unit
hartree
Bond energies (meta) GGAs%XLYP
- Type
float
- Description
.
- Unit
hartree
- Bond energy terms
Section content: Bond energy terms.
Bond energy terms%Dispersion
- Type
float
- Description
Empirical dispersion contribution to the bond energy.
- Unit
hartree
Bond energy terms%Electric field
- Type
float
- Description
External electric field contribution to the bond energy.
- Unit
hartree
Bond energy terms%Electrostatic
- Type
float
- Description
Electrostatic contribution to the bond energy. This is about bringing together the spherical atoms at their positions in the system. The deformation density is not in this term.
- Unit
hartree
Bond energy terms%Hubbard Energy
- Type
float
- Description
Hubbard model contribution to the bond energy.
- Unit
hartree
Bond energy terms%Kinetic energy
- Type
float
- Description
Kinetic energy contribution to the bond energy.
- Unit
hartree
Bond energy terms%Madelung
- Type
float
- Description
Madelung contribution to the bond energy. Is only nonzero when charged atoms are used (never).
- Unit
hartree
Bond energy terms%Post SCF correlation
- Type
float
- Description
?
- Unit
hartree
Bond energy terms%RPAxc
- Type
float
- Description
?
- Unit
hartree
Bond energy terms%Solvation
- Type
float
- Description
Solvation model contribution to the bond energy.
- Unit
hartree
Bond energy terms%V(atomic)\*rho(def)
- Type
float
- Description
Contribution to the electrostatic interaction due to the deformation density.
- Unit
hartree
Bond energy terms%V(def)\*err
- Type
float
- Description
Fit error correction to the electrostatic interaction.
- Unit
hartree
Bond energy terms%V(def)\*rho(def)
- Type
float
- Description
Contribution to the electrostatic interaction due to the deformation density..
- Unit
hartree
Bond energy terms%XC
- Type
float
- Description
XC contribution to the bond energy.
- Unit
hartree
- BZcell(primitive cell)
Section content: The Brillouin zone of the primitive cell.
BZcell(primitive cell)%boundaries
- Type
float_array
- Description
Normal vectors for the boundaries.
- Shape
[ndim, nboundaries]
BZcell(primitive cell)%distances
- Type
float_array
- Description
Distance to the boundaries.
- Shape
[nboundaries]
BZcell(primitive cell)%idVerticesPerBound
- Type
int_array
- Description
The indices of the vertices per bound.
- Shape
[nvertices, nboundaries]
BZcell(primitive cell)%latticeVectors
- Type
float_array
- Description
The lattice vectors.
- Shape
[3, :]
BZcell(primitive cell)%nboundaries
- Type
int
- Description
The nr. of boundaries for the cell.
BZcell(primitive cell)%ndim
- Type
int
- Description
The nr. of lattice vectors spanning the Wigner-Seitz cell.
BZcell(primitive cell)%numVerticesPerBound
- Type
int_array
- Description
The nr. of vertices per bound.
- Shape
[nboundaries]
BZcell(primitive cell)%nvertices
- Type
int
- Description
The nr. of vertices of the cell.
BZcell(primitive cell)%vertices
- Type
float_array
- Description
The vertices of the bounds.
- Unit
a.u.
- Shape
[ndim, nvertices]
- COSMO
Section content: COSMO solvation model.
COSMO%amat
- Type
float_array
- Description
The matrix that defines the cosmo solution.
- Shape
[npUnique, npUnique]
COSMO%amatDiag
- Type
float_array
- Description
Diagonal part of the matrix that defines the cosmo solution.
- Shape
[npUnique]
COSMO%cellSurfDistances
- Type
float_array
- Description
Distance to the cosmo surface: nearest COSMO point to a cell coordinate.
- Shape
[ncell]
COSMO%fscal
- Type
float
- Description
Solvent dependent scaling factor.
COSMO%isAtomSym
- Type
int_array
- Description
Each point may belong to a maximum of noper atoms (i.e. is shared). This affects the gradients. Most points belong to one atom.
- Shape
[Nr. of operators, npSym]
COSMO%ncell
- Type
int
- Description
Number of cells.
COSMO%nequiv
- Type
int_array
- Description
Each unique point may stand for several ones.
- Shape
[npUnique]
COSMO%npSym
- Type
int
- Description
Number of symmetric points.
COSMO%npUnique
- Type
int
- Description
Number of unique symmetric points.
COSMO%Nr. of operators
- Type
int
- Description
Number of symmetry operators.
COSMO%Number of Segments
- Type
int
- Description
Number of segments that form the COSMO surface.
COSMO%pointsMap
- Type
int_array
- Description
Each point maps to another point under symmetry operations.
- Shape
[Nr. of operators, npSym]
COSMO%qSym
- Type
float_array
- Description
COSMO charges in the symmetric points.
- Shape
[npSym]
COSMO%qUnique
- Type
float_array
- Description
COSMO charges in the unique points.
- Shape
[npUnique]
COSMO%Segment Charge Density
- Type
float_array
- Description
COSMO charges divided by the segment surfaces.
- Unit
bohr
- Shape
[Number of Segments]
COSMO%Segment Coordinates
- Type
float_array
- Description
Coordinates of the segments.
- Unit
bohr
- Shape
[3, Number of Segments]
COSMO%uniqueToFullIndex
- Type
int_array
- Description
ipSym=uniqueToFullIndex(ipUnique).
- Shape
[npUnique]
COSMO%xyzaSym
- Type
float_array
- Description
Symmetric COSMO points coordinates and area, obtained by applying the operators on the original points, and removing duplicates.
- Shape
[4, npSym]
COSMO%xyzaUnique
- Type
float_array
- Description
Unique symmetric COSMO points coordinates and area.
- Shape
[4, npUnique]
- DataForVoronoiGrid
Section content: ?
DataForVoronoiGrid%alfas
- Type
float_array
- Description
?
DataForVoronoiGrid%npowx
- Type
int
- Description
?
- Dependency
Section content: ?
Dependency%minNBasOrth
- Type
int
- Description
?
Dependency%nBasOrthPerKun
- Type
int_array
- Description
?
- DFTHalf
Section content: Information for the DFTB 1/2 method to improve the band gap. It is about adding something to the SCF potential.
DFTHalf%V_type_*
- Type
float_array
- Description
Spherical potential for an atom of a certain type (atomic number).
- Unit
a.u.
- Shape
[:]
- DFTHalfPreparation
Section content: Analysis on which atom (types) contribute to the TOVB. These can be activated in a DFT 1/2 calculation.
DFTHalfPreparation%ActiveAtomNames
- Type
lchar_string_array
- Description
Names of the active atom types.
DFTHalfPreparation%ActiveAtomTypes
- Type
int_array
- Description
Which atom (types, band style) should be active in the next DFT 1/2 run?
DFTHalfPreparation%ActiveAtomTypesLValue
- Type
int_array
- Description
For the active atoms 1/2 an electron should be removed from a certain atomic orbital. Not possible to use this suggestion right now (it will be simply the HOMO of that atom).
DFTHalfPreparation%Error message
- Type
string
- Description
An error message in case something goes wrong.
DFTHalfPreparation%Success
- Type
bool
- Description
Whether the preparation step was successful.
- dos
Section content: Mainly configuration options for the band DOS code.
dos%dfermi
- Type
float
- Description
Uncertainty in the Fermi energy. Depending on the occupation strategy this can be a large number, for instance if it may be arbitrarily anywhere in a gap.
- Unit
hartree
dos%efdirc
- Type
float_array
- Description
Energies used for fermi energy averaging. (only leading 1:nfdirc part is used)
- Unit
hartree
- Shape
[nfdirc]
dos%efermi
- Type
float
- Description
Fermi energy.
- Unit
hartree
dos%entropy correction
- Type
float
- Description
Entropy energy from the finite electronic temperature.
- Unit
hartree
dos%ifragdos
- Type
int_array
- Description
For each dos part the fragment number. Any atom not present in these fragments is handled …. as an atom.
- Shape
[nfragdos]
dos%nband_dosplot
- Type
int
- Description
Number of bands used for the DOS.
dos%nfdirc
- Type
int
- Description
DOS is sampled at several energies at once, and (weight) averaged over them.
dos%nfragdos
- Type
int
- Description
Number of parts to be used for the DOS analysis. Normally (nfragdos=0) the atoms are the building blocks but larger fragments can also be used, like the MOs of a molecule. The fragments may cover only a part of the whole system, the rest will be atom based.
dos%SpinDependentFermiEnergies
- Type
float_array
- Description
Fermi energy per spin component, only when nspin==2.
- Unit
hartree
- Shape
[2]
dos%T(V+C/D+C)
- Type
float_array
- Description
Trafo from the full V+C basis to the DOS basis.
- Unit
hartree
- Shape
[SystType%nbas+SystType%ncores, SystType%nbas+SystType%ncores, 2, kspace%kuniqu]
dos%T(V+C/D+C)\*\*-1
- Type
float_array
- Description
Inverse trafo from the full V+C basis to the DOS basis. Note: it appears that this variable is created but never filled out with actual data.
- Unit
hartree
dos%wfdirc
- Type
float_array
- Description
Weights used for fermi energy averaging.
- Shape
[nfdirc]
- DOS
Section content: Info regarding the DOS
DOS%Atom per basis function
- Type
int_array
- Description
Atom index per basis function.
DOS%COOP per basis pair
- Type
float_array
- Description
COOP per basis pair.
- Shape
[nEnergies, nSpin, :, :]
DOS%DeltaE
- Type
float
- Description
The energy difference between sampled DOS energies. When there is no DOS at all a certain energy range can be skipped.
- Unit
hartree
DOS%DOS per basis function
- Type
float_array
- Description
DOS contributions per basis function, based on Mulliken analysis.
- Shape
[nEnergies, nSpin, :]
DOS%Energies
- Type
float_array
- Description
The energies at which the DOS is sampled.
- Unit
hartree
- Shape
[nEnergies]
DOS%Fermi Energy
- Type
float
- Description
The fermi energy.
- Unit
hartree
DOS%IntegrateDeltaE
- Type
bool
- Description
If enabled it means that the DOS is integrated over intervals of DeltaE. Sharp delta function like peaks cannot be missed this way.
DOS%L-value per basis function
- Type
int_array
- Description
quantum number l for all basis functions.
DOS%M-value per basis function
- Type
int_array
- Description
quantum number m for all basis functions.
DOS%nEnergies
- Type
int
- Description
The nr. of energies to use to sample the DOS.
DOS%nSpin
- Type
int
- Description
The number of spin components for the DOS.
- Possible values
[1, 2]
DOS%Overlap population per basis pai
- Type
float_array
- Description
? note that the word ‘pair’ is cut of due to the finite length of the kf variables name…
DOS%Population per basis function
- Type
float_array
- Description
?
DOS%Symmetry per basis function
- Type
int_array
- Description
?
DOS%Total DOS
- Type
float_array
- Description
The total DOS.
- Shape
[nEnergies, nSpin]
- DOS_Phonons
Section content: Phonon Density of States
DOS_Phonons%DeltaE
- Type
float
- Description
The energy difference between sampled DOS energies. When there is no DOS at all a certain energy range can be skipped.
- Unit
hartree
DOS_Phonons%Energies
- Type
float_array
- Description
The energies at which the DOS is sampled.
- Unit
hartree
- Shape
[nEnergies]
DOS_Phonons%Fermi Energy
- Type
float
- Description
The fermi energy.
- Unit
hartree
DOS_Phonons%IntegrateDeltaE
- Type
bool
- Description
If enabled it means that the DOS is integrated over intervals of DeltaE. Sharp delta function like peaks cannot be missed this way.
DOS_Phonons%nEnergies
- Type
int
- Description
The nr. of energies to use to sample the DOS.
DOS_Phonons%nSpin
- Type
int
- Description
The number of spin components for the DOS.
- Possible values
[1, 2]
DOS_Phonons%Total DOS
- Type
float_array
- Description
The total DOS.
- Shape
[nEnergies, nSpin]
- EffectiveMass
Section content: In the effective mass approximation the curvature of the bands is a measure of the charge mobility. The curvature is obtained by numerical differentiation. The mass is the inverse of the curvature.
EffectiveMass%EffectiveMasses
- Type
float_array
- Description
Inverse curvatures at the extrema. Several bands may be sampled at once. The shape is [ndimk,ndimk,:,nKPoints,nspin].
- Unit
a.u.
EffectiveMass%ErrorEffectiveMasses
- Type
float_array
- Description
Estimated errors from using two different step sizes for finite difference calculations.
- Unit
a.u.
EffectiveMass%kCoordinates
- Type
float_array
- Description
The coordinates in k-space of the top of the valence band(s) or bottom of conduction band(s).
- Unit
1/bohr
- Shape
[kspace%ndimk, nKPoints]
EffectiveMass%nKPoints
- Type
int
- Description
The number of k points for which the effective mass is calculated. These should always be extrema (minimum or maximum) of the bands.
- eigensystem
Section content: Information about the eigensystem.
eigensystem%decoulpsi#
- Type
float
- Description
Coulomb energy contribution to the bond energy according to psi_0. (or psi_1, etc. for Relief terms).
- Unit
hartree
eigensystem%dekinpsi#
- Type
float
- Description
Kinetic energy contribution to the bond energy according to psi_0 (or psi_1, etc. for Relief terms).
- Unit
hartree
eigensystem%ebindpsi#
- Type
float_array
- Description
Bond energy according to psi_0 (for 14 hardcoded functionals)). In case of Relief analysis there are not only psi_0, but also psi_1, etc. corresponding to Fock matrices that are partially set to zero.
- Unit
hartree
- Shape
[14]
eigensystem%eigval
- Type
float_array
- Description
Eigenvalues for all unique k-points.
- Shape
[nband, nspin, kspace%kuniqu]
eigensystem%eMinMax
- Type
float_array
- Description
Minimum and maximum for all bands.
- Shape
[2, nband, nspin]
eigensystem%hubbardOccupations
- Type
float_array
- Description
Occupations for the hubbard model.
- Shape
[SystType%nbas, SystType%nspin]
eigensystem%isHubbardOrb
- Type
bool_array
- Description
Whether an orbital is active in the Hubbard model.
- Shape
[SystType%nbas]
eigensystem%nband
- Type
int
- Description
Number of stored bands. This is smaller than or equal to the number of valence basis functions.
eigensystem%nband_occ
- Type
int
- Description
Number of bands with non zero occupations.
eigensystem%nspin
- Type
int
- Description
Number of spin components
- Possible values
[1, 2]
eigensystem%occful
- Type
float_array
- Description
Occupation numbers for full bands in all k-points. Second component only used when nspin=2
- Shape
[kspace%kt, 2]
eigensystem%occup
- Type
float_array
- Description
Occupation numbers for the bands in all unique k-points.
- Shape
[nband_occ, nspin, kspace%kuniqu]
eigensystem%occupationPerBandAndSpin
- Type
float_array
- Description
Occupations per band and spin.
- Shape
[nband, nspin]
eigensystem%PEDAocc
- Type
float_array
- Description
Occupations to be used.
eigensystem%T(VOC/FOC3)
- Type
float_array
- Description
Transformation (real/imag) from the VOC to the final fragment basis (FOC3). Does not allow for nspin=2.
- Shape
[SystType%nbas, SystType%nbas, 2, kspace%kuniqu]
- ElectrostaticEmbeddingType
Section content: Electrostatic embedding.
ElectrostaticEmbeddingType%eeAttachTo
- Type
int_array
- Description
A multipole may be attached to an atom. This influences the energy gradient.
ElectrostaticEmbeddingType%eeChargeWidth
- Type
float
- Description
If charge broadening was used for external charges, this represents the width of the charge distribution.
ElectrostaticEmbeddingType%eeEField
- Type
float_array
- Description
The external homogeneous electric field.
- Unit
hartree/(e*bohr)
- Shape
[3]
ElectrostaticEmbeddingType%eeLatticeVectors
- Type
float_array
- Description
The lattice vectors used for the external point- or multipole- charges.
- Unit
bohr
- Shape
[3, eeNLatticeVectors]
ElectrostaticEmbeddingType%eeMulti
- Type
float_array
- Description
The values of the external point- or multipole- charges.
- Unit
a.u.
- Shape
[eeNZlm, eeNMulti]
ElectrostaticEmbeddingType%eeNLatticeVectors
- Type
int
- Description
The number of lattice vectors for the external point- or multipole- charges.
ElectrostaticEmbeddingType%eeNMulti
- Type
int
- Description
The number of external point- or multipole- charges.
ElectrostaticEmbeddingType%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).
ElectrostaticEmbeddingType%eeUseChargeBroadening
- Type
bool
- Description
Whether or not the external charges are point-like or broadened.
ElectrostaticEmbeddingType%eeXYZ
- Type
float_array
- Description
The position of the external point- or multipole- charges.
- Unit
bohr
- Shape
[3, eeNMulti]
- Energy gradients
Section content: Various terms contributing to the energy gradients.
Energy gradients%Cosmo
- Type
float_array
- Description
COSMO solvation energy contribution to the gradients (at fixed density matrix).
- Unit
hartree/bohr
- Shape
[3, Molecule%nAtoms]
Energy gradients%Dispersion
- Type
float_array
- Description
Empirical dispersion energy contribution to the gradients (at fixed density matrix).
- Unit
hartree/bohr
- Shape
[3, Molecule%nAtoms]
Energy gradients%Electric field
- Type
float_array
- Description
External electric field contribution to the gradients (at fixed density matrix).
- Unit
hartree/bohr
- Shape
[3, Molecule%nAtoms]
Energy gradients%Electrostatic energy
- Type
float_array
- Description
Non-pair electrostatic energy contribution to the gradients (at fixed density matrix).
- Unit
hartree/bohr
- Shape
[3, Molecule%nAtoms]
Energy gradients%Kinetic energy
- Type
float_array
- Description
Kinetic energy contribution to the gradients (at fixed density matrix).
- Unit
hartree/bohr
- Shape
[3, Molecule%nAtoms]
Energy gradients%P Matrix
- Type
float_array
- Description
Density matrix contribution to the gradients (pulay term).
- Unit
hartree/bohr
- Shape
[3, Molecule%nAtoms]
Energy gradients%Pair interactions
- Type
float_array
- Description
Electrostatic pair energy contribution to the gradients. Follows from purely spherical pair contributions.
- Unit
hartree/bohr
- Shape
[3, Molecule%nAtoms]
Energy gradients%Total
- Type
float_array
- Description
Total energy gradients.
- Unit
hartree/bohr
- Shape
[3, Molecule%nAtoms]
Energy gradients%XC energy
- Type
float_array
- Description
XC energy contribution to the gradients (at fixed density matrix).
- Unit
hartree/bohr
- Shape
[3, Molecule%nAtoms]
- Energy stress tensor
Section content: The stress tensor is the energy derivative with respect to strains, divided by the volume. They can and are obtained from energy derivatives along symmetric strain modes.
Energy stress tensor%a1LatticeStrains
- Type
float_array
- Description
Totally symmetric strains.
- Unit
bohr
- Shape
[Molecule%nLatticeVectors, Molecule%nLatticeVectors, nA1LatticeStrains]
Energy stress tensor%at def
- Type
float_array
- Description
At-def energy contribution to the stress tensor.
- Unit
a.u.
- Shape
[Molecule%nLatticeVectors, Molecule%nLatticeVectors]
Energy stress tensor%at def(modeSD)
- Type
float_array
- Description
At-def contribution to the symmetric strain mode derivatives.
- Unit
a.u.
- Shape
[nA1LatticeStrains]
Energy stress tensor%def def
- Type
float_array
- Description
Def def (electrostatic) energy contribution to the stress tensor.
- Unit
a.u.
- Shape
[Molecule%nLatticeVectors, Molecule%nLatticeVectors]
Energy stress tensor%def def(modeSD)
- Type
float_array
- Description
Def-def contribution to the symmetric strain mode derivatives.
- Unit
a.u.
- Shape
[nA1LatticeStrains]
Energy stress tensor%Dispersion
- Type
float_array
- Description
Empirical dispersion energy contribution to the stress tensor.
- Unit
a.u.
- Shape
[Molecule%nLatticeVectors, Molecule%nLatticeVectors]
Energy stress tensor%Dispersion(modeSD)
- Type
float_array
- Description
Empirical dispersion contribution to the symmetric strain mode derivatives.
- Unit
a.u.
- Shape
[nA1LatticeStrains]
Energy stress tensor%Electrostatic
- Type
float_array
- Description
Electrostatic energy contribution to the stress tensor.
- Unit
a.u.
- Shape
[Molecule%nLatticeVectors, Molecule%nLatticeVectors]
Energy stress tensor%Electrostatic pair
- Type
float_array
- Description
Electrostatic pair energy contribution to the stress tensor.
- Unit
a.u.
- Shape
[Molecule%nLatticeVectors, Molecule%nLatticeVectors]
Energy stress tensor%Electrostatic pair(modeSD)
- Type
float_array
- Description
Electrostatic pair contribution to the symmetric strain mode derivatives.
- Unit
a.u.
- Shape
[nA1LatticeStrains]
Energy stress tensor%Electrostatic(modeSD)
- Type
float_array
- Description
Electrostatic contribution to the symmetric strain mode derivatives.
- Unit
a.u.
- Shape
[nA1LatticeStrains]
Energy stress tensor%Kinetic
- Type
float_array
- Description
Kinetic energy contribution to the stress tensor.
- Unit
a.u.
- Shape
[Molecule%nLatticeVectors, Molecule%nLatticeVectors]
Energy stress tensor%Kinetic(modeSD)
- Type
float_array
- Description
Kinetic energy contribution to the mode derivative.
- Unit
a.u.
- Shape
[nA1LatticeStrains]
Energy stress tensor%nA1LatticeStrains
- Type
int
- Description
Number of symmetric displacements (modes).
Energy stress tensor%P Mat
- Type
float_array
- Description
Density matrix contribution to the stress tensor.
- Unit
a.u.
- Shape
[Molecule%nLatticeVectors, Molecule%nLatticeVectors]
Energy stress tensor%P Mat(modeSD)
- Type
float_array
- Description
Density matrix contribution to the symmetric strain mode derivatives.
- Unit
a.u.
- Shape
[nA1LatticeStrains]
Energy stress tensor%Stress Tensor
- Type
float_array
- Description
Stress tensor, dE/de per volume/surface/distance (3D/2D/1D).
- Unit
a.u.
- Shape
[Molecule%nLatticeVectors, Molecule%nLatticeVectors]
Energy stress tensor%Total
- Type
float_array
- Description
Stress tensor.
- Unit
a.u.
- Shape
[Molecule%nLatticeVectors, Molecule%nLatticeVectors]
Energy stress tensor%Total(modeSD)
- Type
float_array
- Description
Symmetric strain mode derivatives.
- Unit
a.u.
- Shape
[nA1LatticeStrains]
Energy stress tensor%XC
- Type
float_array
- Description
XC energy contribution to the stress tensor.
- Unit
a.u.
- Shape
[Molecule%nLatticeVectors, Molecule%nLatticeVectors]
Energy stress tensor%XC(modeSD)
- Type
float_array
- Description
XC contribution to the symmetric strain mode derivatives.
- Unit
a.u.
- Shape
[nA1LatticeStrains]
- Energy terms
Section content: Various terms contributing to the energy.
Energy terms%ecor(atoms)
- Type
float_array
- Description
Exchange plus correlation (atomic correction )terms for the sum of spherical atoms. These are hardcoded total XC functionals such as Becke88X+PW91C.
- Unit
hartree
- Shape
[14]
Energy terms%ekin(atoms)
- Type
float
- Description
Kinetic (valence) energy for the sum of spherical atoms.
- Unit
hartree
Energy terms%elstt
- Type
float
- Description
Electrostatic interaction energy between the spherical atoms.
- Unit
hartree
Energy terms%emadel
- Type
float
- Description
Madelung energy in case charged spherical atoms are used (by default never).
- Unit
hartree
Energy terms%etot(atoms)
- Type
float_array
- Description
Total energy for the sum of spherical atoms for some hardcoded functionals.
- Unit
hartree
- Shape
[14]
Energy terms%excterms(atoms)
- Type
float_array
- Description
Exchange and correlation terms for the sum of spherical atoms. A term is like Becke88X.
- Unit
hartree
- Shape
[20]
Energy terms%qsett
- Type
float_array
- Description
Total charge (number of electrons) per atom set.
- Shape
[geometry%natstt]
Energy terms%qsetv
- Type
float_array
- Description
Valence charge (number of electrons) per atom set.
- Shape
[geometry%natstt]
- FermiSurface
Section content: ?
FermiSurface%nDimK
- Type
int
- Description
?
FermiSurface%nSimplices
- Type
int
- Description
?
FermiSurface%nSpin
- Type
int
- Description
?
FermiSurface%nVertices
- Type
int
- Description
?
FermiSurface%nVerticesPerSimplex
- Type
int
- Description
?
FermiSurface%VerticesCoords
- Type
float_array
- Description
?
FermiSurface%VerticesIds
- Type
int_array
- Description
?
- fit
Section content: Information for density fitting by STO functions.
fit%fit coefficients
- Type
float_array
- Description
The deformation density is approximated by these fit coefficients. rho(x) = sum_i c_i f_i(x). There are nspinr+1 components. First one is the sum and the last two the separate spin components. Finally nspinr=max(nspin,nspino).
- Shape
[nsymft, :]
fit%ifitpat
- Type
int_array
- Description
If you specify the atom number $i$, as on input, and the fit function on that atom $j$, the number of the fit function is { t ifitpat(j,i)}.
- Shape
[SystType%nfitt, Molecule%nAtoms]
fit%ifitpati
- Type
int_array
- Description
If you know the fit function $k$, it was function { t ifitpati(2,$k$)} on atom { t ifitpati(1,$k$)}.
- Shape
[2, SystType%nfitt]
fit%ilmfit
- Type
int_array
- Description
Atom index (internal order), l-value, and m-value for all fit functions.
- Shape
[3, SystType%nfitt]
fit%ilsymfit
- Type
int_array
- Description
The atoms set, ilsymft(1,:), and the l value, ilsymft(2,:), for all symmetric functions.
- Shape
[2, nsymft]
fit%lambda
- Type
float_array
- Description
Lagrange multiplier needed to enforce charge neutrality.
fit%method
- Type
int
- Description
Switch for the method to be used. 0: automatic, 1: inverse, 2: conj-grad, 3: divide-and fit.
- Possible values
[0, 1, 2, 3]
fit%nforth
- Type
int
- Description
Number of fit functions after orthonormalization.
fit%nsymft
- Type
int
- Description
Number of symmetric fit function combinations.
fit%orthonormal_fit
- Type
bool
- Description
The fit basis may be transformed to an orthonormal set.
fit%projFitRhoDef
- Type
float_array
- Description
Projection of the deformation density on the fit functions.
- Shape
[nsymft]
fit%qfit
- Type
float_array
- Description
Charge (integrals) of the fit functions. Only non-zero for s-functions.
- Shape
[nsymft]
- fragment
Section content: A system can be built up from fragments, allowing an energy decomposition. The bonding energy will be with respect to the fragments.
fragment%deltaShift(standard)
- Type
float_array
- Description
How the atoms were (lattice) shifted to match the positions in the fragments.
- Unit
bohr
- Shape
[3, Molecule%nAtoms]
fragment%filenames
- Type
lchar_string_array
- Description
Fragment kf files.
- Shape
[nfrag]
fragment%FragOcc#
- Type
float_array
- Description
Occupations for a fragment in the final basis.
- Shape
[SystType%nbas, SystType%nspin]
fragment%ifrgat
- Type
int_array
- Description
The atom mapping from fragment to atoms in the final system.
- Shape
[Molecule%nAtoms, nfrag]
fragment%kequif
- Type
int_array
- Description
How k points in the final system map to k points of the fragments.
- Shape
[kspace%kuniqu, nfrag]
fragment%lShift
- Type
bool
- Description
Whether some atoms needed shifting, affecting the Bloch phase factor. Only relevant when the number of k-points is larger than one.
fragment%nfrag
- Type
int
- Description
Number of fragments.
fragment%nfragocc
- Type
int_array
- Description
Energy ordered orbitals may be divided into three parts 1: occupied, 2: virtual, 3: sea (very high lying orbitals). Normally the sea is empty.
- Shape
[3, nfrag, SystType%nspin, kspace%kuniqu]
- FuzzyUnitCell
Section content: Becke-style unit cell partition function.
FuzzyUnitCell%CoordsFuzzyAtoms
- Type
float_array
- Description
Coordinates of the atoms inside the region where the fuzzy unit cell is not zero.
- Shape
[3, nFuzzyAtoms]
FuzzyUnitCell%nCells
- Type
int
- Description
Number of cells needed for a fuzzy cell summation.
FuzzyUnitCell%nFuzzyAtoms
- Type
int
- Description
Number of atoms inside the region where the fuzzy unit cell is not zero.
FuzzyUnitCell%PartitionFunctionOnAtoms
- Type
float_array
- Description
Value of the partition function at the atomic positions.
- Shape
[nFuzzyAtoms]
FuzzyUnitCell%qFuzzyAtoms
- Type
float_array
- Description
Nuclear charges (atom number) of the atoms inside the region where the fuzzy unit cell is not zero.
- Shape
[nFuzzyAtoms]
FuzzyUnitCell%UnitCellAtomIndex
- Type
int_array
- Description
Cell index for all the fuzzy atoms.
- Shape
[nFuzzyAtoms]
FuzzyUnitCell%xyzCells
- Type
float_array
- Description
Coordinates of the cells needed for the fuzzy cell summation.
- Shape
[3, nCells]
- General
Section content: General information about the BAND 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?
- geometry
Section content: Information on the geometry.
geometry%Atom map new order
- Type
int_array
- Description
From input to internal: internalAtomIndex = array(inputAtomIndex).
- Shape
[natomt]
geometry%Atom map old order
- Type
int_array
- Description
From internal to input: inputAtomIndex = array(internalAtomIndex).
- Shape
[natomt]
geometry%atomTypeString
- Type
lchar_string_array
- Description
?.
- Shape
[Molecule%nAtoms]
geometry%distances(atom sets)
- Type
float_array
- Description
Half matrix containing distances between atom sets.
geometry%input_lattice
- Type
float_array
- Description
The lattice vectors (if any) as specified on input.
- Unit
bohr
- Shape
[3, 3]
geometry%input_xyzatm
- Type
float_array
- Description
The coordinates of the atoms as specified on input.
- Unit
bohr
- Shape
[3, natomt]
geometry%itypat
- Type
int_array
- Description
The type in the range [1:ntyp] for all atoms.
- Shape
[natomt]
geometry%mdim
- Type
int
- Description
Dimension of the molecule, i.e. 1 for something linear, 2 for a flat one.
geometry%natom
- Type
int_array
- Description
For each set the number of atoms.
- Shape
[natstt]
geometry%natomt
- Type
int
- Description
Number of atoms.
geometry%natst
- Type
int_array
- Description
Number of atom sets for all types.
- Shape
[ntyp]
geometry%natstt
- Type
int
- Description
Number of atom sets. A set consists of symmetry equivalent atoms.
geometry%ntyp
- Type
int
- Description
Number of types, i.e. atoms with a different basis set, or accuracy setting (or different region).
geometry%Number of selected atoms
- Type
int
- Description
Number of selected atoms.
geometry%qatm
- Type
float_array
- Description
Charge of the nuclei (almost always the atomic number).
- Shape
[ntyp]
geometry%qelec
- Type
float
- Description
The number of valence electrons (not including a nett charge of the system).
geometry%qset
- Type
float_array
- Description
Valence charge per atom set.
- Shape
[natstt]
geometry%removeZSymmetry
- Type
bool
- Description
Remove z symmetry from the symmetry operator set.
geometry%Selected atoms (input order)
- Type
int_array
- Description
List of selected atoms.
- Shape
[Number of selected atoms]
geometry%standard_lattice
- Type
float_array
- Description
The lattice vectors (if any) in the standard frame.
- Unit
bohr
- Shape
[3, 3]
geometry%standard_xyzatm
- Type
float_array
- Description
The coordinates of the atoms after transforming to the standard frame.
- Unit
bohr
- Shape
[3, natomt]
geometry%xyzatm(atoms_in_new_order)
- Type
float_array
- Description
The coordinates of the atoms in the internal order.
- Unit
bohr
- Shape
[3, natomt]
- GeomType
Section content: Geometry related info.
GeomType%avec
- Type
float_array
- Description
The lattice stored as a 3xnLatticeVectors matrix. Only the ndimk,ndimk part has meaning.
- Unit
bohr
- Shape
[kspace%ndim, kspace%ndim]
GeomType%bvec
- Type
float_array
- Description
The inverse lattice stored as a 3x3 matrix. Only the ndimk,ndimk part has meaning.
- Unit
1/bohr
- Shape
[kspace%ndim, kspace%ndim]
GeomType%natomt
- Type
int
- Description
Number of atoms. (Same as geometry%natomt)
GeomType%natstt
- Type
int
- Description
Number of atom sets. A set consists of symmetry equivalent atoms. (Same as geometry%natstt)
GeomType%ndim
- Type
int
- Description
Number of dimensions for the molecule. Water is flat and has two dimensions.
GeomType%ndimk
- Type
int
- Description
Number of dimensions for k-space integration. Normally this is the number of lattice vectors.
GeomType%noper
- Type
int
- Description
Number of symmetry operators (real space). (Same as Symmetry%Nr. of operators)
GeomType%noperk
- Type
int
- Description
Number of symmetry operators (reciprocal space). (Same as Symmetry Nr. of operators (k-space))
GeomType%ntyp
- Type
int
- Description
Number of types, i.e. atoms with a different basis set, or accuracy setting (or different region). (Same as geometry%ntyp)
GeomType%Serializer::type
- Type
string_fixed_length
- Description
Information for the Serializer code.
GeomType%stdrot
- Type
float_array
- Description
Rotation to the standard frame. The point group part (P) of x_standard = P x_input + t.
- Shape
[3, 3]
GeomType%stdvec
- Type
float_array
- Description
Translation to the standard frame. The translation part (t) of x_standard = P x_input + t.
- Shape
[3]
- GGA bond terms (c)
Section content: XC energy terms according to some hardcoded list of functionals (correlation part).
GGA bond terms (c)%BLYP
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%BOP
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%BP
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%FT97
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%HCTH/120
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%HCTH/147
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%HCTH/407
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%HCTH/93
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%KCIS-modified
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%KCIS-original
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%KT1
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%KT2
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%LDA(VWN)
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%M06-L
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%M11-L
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%mPBE
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%mPBEKCIS
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%mPW
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%MS0
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%MS1
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%MS2
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%MVS
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%MVSx
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%OLYP
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%OPBE
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%OPerdew
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%PBE
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%PBEsol
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%PKZB
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%PKZBx-KCIScor
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%PW91
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%revPBE
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%revTPSS
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%RGE2
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%RPBE
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%SCAN
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%SOGGA
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%SOGGA11
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%SSB-D
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%TASK
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%TASKCC
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%TASKCCALDA
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%TASKLDA
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%TASKSCAN
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%TASKxc
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%tau-HCTH
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%TPSS
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%VS98
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%VS98-x(xc)
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%VS98-x-only
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (c)%XLYP
- Type
float
- Description
.
- Unit
hartree
- GGA bond terms (x)
Section content: XC energy terms according to some hardcoded list of functionals (exchange part).
GGA bond terms (x)%BLYP
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%BOP
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%BP
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%FT97
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%HCTH/120
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%HCTH/147
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%HCTH/407
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%HCTH/93
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%KCIS-modified
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%KCIS-original
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%KT1
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%KT2
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%LDA(VWN)
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%M06-L
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%M11-L
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%mPBE
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%mPBEKCIS
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%mPW
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%MS0
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%MS1
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%MS2
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%MVS
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%MVSx
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%OLYP
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%OPBE
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%OPerdew
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%PBE
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%PBEsol
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%PKZB
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%PKZBx-KCIScor
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%PW91
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%revPBE
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%revTPSS
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%RGE2
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%RPBE
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%SCAN
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%SOGGA
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%SOGGA11
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%SSB-D
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%TASK
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%TASKCC
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%TASKCCALDA
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%TASKLDA
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%TASKSCAN
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%TASKxc
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%tau-HCTH
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%TPSS
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%VS98
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%VS98-x(xc)
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%VS98-x-only
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (x)%XLYP
- Type
float
- Description
.
- Unit
hartree
- GGA bond terms (xc)
Section content: XC energies according to some hardcoded list of functionals.
GGA bond terms (xc)%BLYP
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%BOP
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%BP
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%FT97
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%HCTH/120
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%HCTH/147
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%HCTH/407
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%HCTH/93
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%KCIS-modified
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%KCIS-original
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%KT1
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%KT2
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%LDA(VWN)
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%M06-L
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%M11-L
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%mPBE
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%mPBEKCIS
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%mPW
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%MS0
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%MS1
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%MS2
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%MVS
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%MVSx
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%OLYP
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%OPBE
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%OPerdew
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%PBE
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%PBEsol
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%PKZB
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%PKZBx-KCIScor
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%PW91
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%revPBE
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%revTPSS
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%RGE2
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%RPBE
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%SCAN
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%SOGGA
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%SOGGA11
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%SSB-D
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%TASK
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%TASKCC
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%TASKCCALDA
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%TASKLDA
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%TASKSCAN
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%TASKxc
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%tau-HCTH
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%TPSS
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%VS98
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%VS98-x(xc)
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%VS98-x-only
- Type
float
- Description
.
- Unit
hartree
GGA bond terms (xc)%XLYP
- Type
float
- Description
.
- Unit
hartree
- green
Section content: ?
green%NOld
- Type
float
- Description
?
green%pmatim
- Type
float_array
- Description
Imaginary part of the density matrix.
- Shape
[SystType%nbas, SystType%nbas]
green%pmatre
- Type
float_array
- Description
Real part of the density matrix.
- Shape
[SystType%nbas, SystType%nbas]
green%shift_add
- Type
float
- Description
Shift added to the potential.
- GW
Section content: ?
GW%freqGrid
- Type
float_array
- Description
?
GW%G0W0_QP_hole_ener
- Type
float_array
- Description
?
GW%G0W0_QP_hole_ener_dif
- Type
float_array
- Description
?
GW%G0W0_QP_hole_ener_sp_A
- Type
float_array
- Description
?
GW%G0W0_QP_hole_ener_sp_A_dif
- Type
float_array
- Description
?
GW%G0W0_QP_hole_ener_sp_B
- Type
float_array
- Description
?
GW%G0W0_QP_hole_ener_sp_B_dif
- Type
float_array
- Description
?
GW%G0W0_QP_hole_energies
- Type
float
- Description
?
GW%G0W0_QP_hole_energies_diff
- Type
float
- Description
?
GW%G0W0_QP_part_ener
- Type
float_array
- Description
?
GW%G0W0_QP_part_ener_dif
- Type
float_array
- Description
?
GW%G0W0_QP_part_ener_sp_A
- Type
float_array
- Description
?
GW%G0W0_QP_part_ener_sp_A_dif
- Type
float_array
- Description
?
GW%G0W0_QP_part_ener_sp_B
- Type
float_array
- Description
?
GW%G0W0_QP_part_ener_sp_B_dif
- Type
float_array
- Description
?
GW%G0W0_QP_particle_energies
- Type
float
- Description
?
GW%G0W0_QP_particle_energies_diff
- Type
float
- Description
?
GW%GLRatio
- Type
float_array
- Description
?
GW%nBas
- Type
int_array
- Description
?
GW%nFit
- Type
int
- Description
?
GW%nFreq
- Type
int
- Description
?
GW%nFreqTotal
- Type
int
- Description
?
GW%nInnerLoopIterations
- Type
int
- Description
?
GW%nInnerLoopIterationsTotal
- Type
int
- Description
?
GW%nIterations
- Type
int
- Description
?
GW%normV
- Type
float
- Description
?
GW%normW0
- Type
float
- Description
?
GW%nremov
- Type
int
- Description
?
GW%nStates
- Type
int
- Description
?
GW%nTime
- Type
int
- Description
?
GW%nTimeTotal
- Type
int
- Description
?
GW%QPocc
- Type
float_array
- Description
?
GW%QPocc_A
- Type
float_array
- Description
?
GW%QPocc_B
- Type
float_array
- Description
?
GW%QPun
- Type
float_array
- Description
?
GW%QPun_A
- Type
float_array
- Description
?
GW%QPun_B
- Type
float_array
- Description
?
GW%SCGW_QP_hole_ener
- Type
float_array
- Description
?
GW%SCGW_QP_hole_ener_dif
- Type
float_array
- Description
?
GW%SCGW_QP_hole_energies
- Type
float_array
- Description
?
GW%SCGW_QP_hole_energies_diff
- Type
float_array
- Description
?
GW%SCGW_QP_part_ener
- Type
float_array
- Description
?
GW%SCGW_QP_part_ener_dif
- Type
float_array
- Description
?
GW%SCGW_QP_particle_energies
- Type
float_array
- Description
?
GW%SCGW_QP_particle_energies_diff
- Type
float_array
- Description
?
GW%spectral_*
- Type
float_array
- Description
?
GW%SSOXcorrection
- Type
float_array
- Description
?
GW%SSOXgreater
- Type
float_array
- Description
?
GW%SSOXlesser
- Type
float_array
- Description
?
- HartreeFock
Section content: Section for hybrid functionals.
HartreeFock%EnergyContribution
- Type
float
- Description
Energy contribution from the HF part.
- Unit
hartree
- K-Matrices
Section content: Storage of matrices depending on k
K-Matrices%Data(#{matrix})
- Type
float_array
- Description
Contents of the matrix. The outer loop is over unique k-points, followed by the real part of the matrix, and if complex, followd by the imaginary part.
K-Matrices%Dimensions(#{matrix})
- Type
int_array
- Description
Dimensions of the matrix for each k-point.
K-Matrices%DimensionsX(#{matrix})
- Type
int_array
- Description
Maximum dimensions of the matrix. Sometimes dimensions can be smaller than the allocated space (for instance when not all eigenvectors are stored). Same length as Dimensions.
K-Matrices%IsKunComplex
- Type
bool_array
- Description
Are matrices real or complex per unique k-point.
- Shape
[kspace%kuniqu]
K-Matrices%Name(#{matrix})
- Type
string_fixed_length
- Description
Name of the matrix.
K-Matrices%nMatrices
- Type
int
- Description
Number of matrices stored in this section.
K-Matrices%ReadCount(#{matrix})
- Type
int
- Description
Number of times that the matrix has been read.
K-Matrices%StorageMode
- Type
int
- Description
Information may be distributed over nodes. 1) fully distributed, 2) Intra node distributed, 3) Master-only 4) Not distributed. For serial calculations this is all the same.
- K-Matrices:AlwaysComplex
Section content: Storage of matrices depending on k. This section is for those matrices that are always stored as complex.
K-Matrices:AlwaysComplex%Data(#{matrix})
- Type
float_array
- Description
Contents of the matrix. The outer loop is over unique k-points, followed by the real part of the matrix, and if complex, followd by the imaginary part.
K-Matrices:AlwaysComplex%Dimensions(#{matrix})
- Type
int_array
- Description
Dimensions of the matrix for each k-point.
K-Matrices:AlwaysComplex%DimensionsX(#{matrix})
- Type
int_array
- Description
Maximum dimensions of the matrix. Sometimes dimensions can be smaller than the allocated space (for instance when not all eigenvectors are stored). Same length as Dimensions.
K-Matrices:AlwaysComplex%IsKunComplex
- Type
bool_array
- Description
Are matrices real or complex per unique k-point.
- Shape
[kspace%kuniqu]
K-Matrices:AlwaysComplex%Name(#{matrix})
- Type
string_fixed_length
- Description
Name of the matrix.
K-Matrices:AlwaysComplex%nMatrices
- Type
int
- Description
Number of matrices stored in this section.
K-Matrices:AlwaysComplex%ReadCount(#{matrix})
- Type
int
- Description
Number of times that the matrix has been read.
K-Matrices:AlwaysComplex%StorageMode
- Type
int
- Description
Information may be distributed over nodes. 1) fully distributed, 2) Intra node distributed, 3) Master-only 4) Not distributed. For serial calculations this is all the same.
- 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.
- KPointsConfig
Section content: Configuration information for the k-space integration points. This is all about splitting the space into simplices.
KPointsConfig%commentString
- Type
string_fixed_length
- Description
Description on how the grid was generated.
KPointsConfig%interpolation
- Type
int
- Description
How to interpolate the bands over the simplices. 1) linear method, 2) quadratic method.
KPointsConfig%method
- Type
int
- Description
Method used to divide space into simplices 1) symmetric method, 2) grid. The k-space integration method is the same.
KPointsConfig%ndimk
- Type
int
- Description
Dimension of reciprocal space.
KPointsConfig%parameters
- Type
int_array
- Description
For the symmetric method parameters(1) will be the accuracy parameter. For the regular method the parameters are per lattice vector.
- Shape
[3]
KPointsConfig%splitCubeInSix
- Type
bool
- Description
We want to split a cube in tetrahedra. The minimal number needed is five. With six it looks more symmetrical.
KPointsConfig%splitLongest
- Type
bool
- Description
Sometimes a tetrahedron needs to be split, and there is some arbitrariness in how to do that. With this option the longest edge will be used.
KPointsConfig%splitPermutation
- Type
int_array
- Description
There is some arbitrariness when splitting a volume. Also the order of the splitting has some effect.
KPointsConfig%symSampling
- Type
bool
- Description
Map out points from Irr. BZ of the pure lattice (neglecting atoms).
- kspace
Section content: Info regarding the k-space integration…
kspace%avec
- Type
float_array
- Description
The lattice stored as a 3xnLatticeVectors matrix. Only the ndimk,ndimk part has meaning.
- Unit
bohr
- Shape
[3, :]
kspace%bvec
- Type
float_array
- Description
The inverse lattice stored as a 3x3 matrix. Only the ndimk,ndimk part has meaning.
- Unit
1/bohr
- Shape
[ndim, ndim]
kspace%bzvol
- Type
float
- Description
The volume of the BZ zone. In 2D it is the surface and in 1D it is the length. The unit is bohr raised to the power ndim.
kspace%iDimkEffective
- Type
int_array
- Description
Which latttice vectors are really used for the k-space integration.
- Shape
[nDimkEffective]
kspace%isKunComplex
- Type
bool_array
- Description
Whether or not the Hamiltonian matrix is complex for a unique k-point.
- Shape
[kuniqu]
kspace%kequiv
- Type
int_array
- Description
When kequiv(i)=i the k-point is unique.
- Shape
[kt]
kspace%kequn
- Type
int_array
- Description
When looping over all k-points, the unique index is kun=kequn(k).
- Shape
[kt]
kspace%kinteg
- Type
int
- Description
In case a symmetric grid is used this is the parameter used to create it.
kspace%klbl
- Type
lchar_string_array
- Description
labels describing the k-points
- Shape
[kt]
kspace%klblun
- Type
lchar_string_array
- Description
labels describing the unique k-points
- Shape
[kuniqu]
kspace%klnear
- Type
bool
- Description
Whether or not linear k-space integration is used (symmetric method with even kinteg).
kspace%ksimpl
- Type
int_array
- Description
Index array defining the simplices, referring to the xyzpt array.
- Shape
[nvertk, nsimpl]
kspace%kt
- Type
int
- Description
The total number of k-points used by the k-space to sample the unique wedge of the Brillouin zone.
kspace%ktBoltz
- Type
float
- Description
band only?.
kspace%kuniqu
- Type
int
- Description
The number of symmetry unique k-points where an explicit diagonalization is needed. Smaller or equal to kt.
kspace%ndim
- Type
int
- Description
The nr. of lattice vectors.
kspace%ndimk
- Type
int
- Description
The nr. of dimensions used in the k-space integration.
kspace%nDimkEffective
- Type
int
- Description
Normally ndimk is equal to the number of lattice vectors. For very large lattice vectors the k-space dispersion is ignored, leading to a lower dimensional band structure.
kspace%noperk
- Type
int
- Description
The nr. of operators in k-space. band only?
kspace%nsimpl
- Type
int
- Description
The number of simplices constructed from the k-points to span the IBZ.
kspace%numBoltz
- Type
int
- Description
Number of energies to sample around the fermi energy. band only?
kspace%numEquivSimplices
- Type
int_array
- Description
Simplices may be equivalent due to symmetry operations..
- Shape
[nsimpl]
kspace%nvertk
- Type
int
- Description
The number of vertices that each simplex has.
kspace%operk
- Type
float_array
- Description
Symmetry operators in k-space. band only?
- Unit
bohr
- Shape
[ndim, ndim, noperk]
kspace%xyzpt
- Type
float_array
- Description
The coordinates of the k-points.
- Unit
1/bohr
- Shape
[ndimk, kt]
- kspace(primitive cell)
Section content: should not be here!!!
kspace(primitive cell)%avec
- Type
float_array
- Description
The lattice stored as a 3xnLatticeVectors matrix. Only the ndimk,ndimk part has meaning.
- Unit
bohr
- Shape
[3, :]
kspace(primitive cell)%bvec
- Type
float_array
- Description
The inverse lattice stored as a 3x3 matrix. Only the ndimk,ndimk part has meaning.
- Unit
1/bohr
- Shape
[ndim, ndim]
kspace(primitive cell)%kt
- Type
int
- Description
The total number of k-points used by the k-space to sample the unique wedge of the Brillouin zone.
kspace(primitive cell)%kuniqu
- Type
int
- Description
The number of symmetry unique k-points where an explicit diagonalization is needed. Smaller or equal to kt.
kspace(primitive cell)%ndim
- Type
int
- Description
The nr. of lattice vectors.
kspace(primitive cell)%ndimk
- Type
int
- Description
The nr. of dimensions used in the k-space integration.
kspace(primitive cell)%xyzpt
- Type
float_array
- Description
The coordinates of the k-points.
- Unit
1/bohr
- Shape
[ndimk, kt]
- Low Frequency Correction
Section content: Configuration for the Head-Gordon Dampener-powered Free Rotor Interpolation.
Low Frequency Correction%Alpha
- Type
float
- Description
Exponent term for the Head-Gordon dampener.
Low Frequency Correction%Frequency
- Type
float
- Description
Frequency around which interpolation happens, in 1/cm.
Low Frequency Correction%Moment of Inertia
- Type
float
- Description
Used to make sure frequencies of less than ca. 1 1/cm don’t overestimate entropy, in kg m^2.
- Magnetic properties
Section content: When applying a finite magnetic field.
Magnetic properties%BField
- Type
float_array
- Description
Applied b field.
- Shape
[3]
Magnetic properties%DipoleAtom
- Type
int
- Description
If this is present the applied field is a dipole with this atom index.
Magnetic properties%InducedBFieldAtNuclei
- Type
float_array
- Description
The external BField induces a current, and hence a bfield. Here given at the nuclear positions. This defines the shielding: how much is it changed from the external field at the nuclei.
- Shape
[3, Molecule%nAtoms]
Magnetic properties%NmrShieldingAllAtoms(ppm)
- Type
float_array
- Description
Shielding tensor for all the atoms. This is calculated analytically, not by using a finite magnetic field.
- Shape
[3, 3, Molecule%nAtoms]
Magnetic properties%ShieldingRowAtNuclei(ppm)
- Type
float_array
- Description
A row of the shielding tensor for all nuclei.
- Shape
[3, Molecule%nAtoms]
- Matrices
Section content: Section that can contain any number of real matrices
Matrices%Data(#)
- Type
float_array
- Description
The array, rank and dimensions as specified by Dimensions.
Matrices%Dimensions(#)
- Type
int_array
- Description
The dimensions of the array
Matrices%Name(#)
- Type
string
- Description
The name of the matrix.
Matrices%nEntries
- Type
int
- Description
The number of matrices
Matrices%Type(#)
- Type
string
- Description
The type such as Real, and perhaps Complex?
- metaGGA:atoms
Section content: XC energies for the sum of all reference atoms.
metaGGA:atoms%ec
- Type
float_array
- Description
Correlation energies.
- Unit
hartree
- Shape
[numXC]
metaGGA:atoms%ex
- Type
float_array
- Description
Exchange energies.
- Unit
hartree
- Shape
[numXC]
metaGGA:atoms%exc
- Type
float_array
- Description
Exchange correlation energies.
- Unit
hartree
- Shape
[numXC]
metaGGA:atoms%numXC
- Type
int
- Description
Number of xc energies.
- MGGAOEP
Section content: OEP for meta GGAs.
MGGAOEP%nband
- Type
int
- Description
Number of bands.
MGGAOEP%valKLIIntRes
- Type
float_array
- Description
?
- Shape
[valKLIIntResdim1, valKLIIntResdim2, valKLIIntResdim3]
MGGAOEP%valKLIIntResdim1
- Type
int
- Description
First dimension.
MGGAOEP%valKLIIntResdim2
- Type
int
- Description
Second dimension.
MGGAOEP%valKLIIntResdim3
- Type
int
- Description
Third dimension.
MGGAOEP%valKLITauIntRes
- Type
float_array
- Description
?
- Shape
[valKLITauIntResdim1, valKLITauIntResdim2, valKLITauIntResdim3]
MGGAOEP%valKLITauIntResdim1
- Type
int
- Description
First dimension.
MGGAOEP%valKLITauIntResdim2
- Type
int
- Description
Second dimension.
MGGAOEP%valKLITauIntResdim3
- Type
int
- Description
Third dimension.
- 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
- MP2 energies
Section content: ?
MP2 energies%Contribution to DH energy
- Type
float
- Description
?
MP2 energies%LT-MP2 energy
- Type
float
- Description
?
MP2 energies%os LT-MP2 energy
- Type
float
- Description
?
MP2 energies%os RI-MP2 energy
- Type
float
- Description
?
MP2 energies%RI-MP2 energy
- Type
float
- Description
?
MP2 energies%ss LT-MP2 energy
- Type
float
- Description
?
MP2 energies%ss RI-MP2 energy
- Type
float
- Description
?
- NAOSetCells
Section content: For periodic systems neighboring cells need to be considered. More cells are needed for more diffuse basis sets.
NAOSetCells%Coords(#{entry})
- Type
float_array
- Description
Cell coordinates for a basis set.
- Shape
[3, nCells(#{entry})]
NAOSetCells%Name(#{entry})
- Type
string
- Description
The name of the basis set.
NAOSetCells%nAtoms(#{entry})
- Type
int
- Description
Number of atoms for a basis set.
NAOSetCells%nCells(#{entry})
- Type
int
- Description
Number of cells needed for a basis set.
NAOSetCells%nEntries
- Type
int
- Description
The number of entries (basis sets), for basis sets like valence and core, fit, etc..
NAOSetCells%SkipAtom(#{entry})
- Type
bool_array
- Description
Sometimes the functions of an atom do not require a cell at all.
- Shape
[nAtoms(#{entry}), nCells(#{entry})]
- NEGF
Section content: NEGF models the electron transport through a device.
NEGF%ContactShift
- Type
float
- Description
?
NEGF%current
- Type
float_array
- Description
Current from one contact to the other.
- Shape
[nSpin]
NEGF%DeltaPhi0
- Type
float
- Description
To do with the alignment.
NEGF%DeltaPhi1
- Type
float
- Description
To do with the alignment of the potential to the bulk potential.
NEGF%dos
- Type
float_array
- Description
Density of states.
- Shape
[nEnergies, nSpin]
NEGF%energyGrid
- Type
float_array
- Description
Energies for the NEGF results.
- Shape
[nEnergies]
NEGF%nEnergies
- Type
int
- Description
Number of energies
NEGF%nSpin
- Type
int
- Description
Number of spin components.
NEGF%OffsetShift
- Type
float
- Description
?
NEGF%transmission
- Type
float_array
- Description
Transmission.
- Shape
[nEnergies, nSpin]
- NeutralizingDensity
Section content: For charged (periodic) cells a neutralizing density is used.
NeutralizingDensity%neutralizingFactor
- Type
float
- Description
The fixed neutralizing density needs to be multiplied with this factor to make the system neutral (after adding it).
- Num Int Params
Section content: Parameters needed for the Voronoi grid. It is tried to integrate a set of functions up to a certain accuracy.
Num Int Params%accint
- Type
float
- Description
Desired accuracy thought of as 10**(-accint).
Num Int Params%accout
- Type
float
- Description
Setting of the accint parameter for the outer region.
Num Int Params%accpyr
- Type
float
- Description
Setting of the accint parameter for the pyramids.
Num Int Params%accsph
- Type
float
- Description
Setting of the accint parameter for the spheres.
Num Int Params%alfas
- Type
float_array
- Description
Exponents to use for the test functions. Per (radial) order a minimum and maximum alpha is given.
- Shape
[npowx, 2, ntyps]
Num Int Params%ldim
- Type
int
- Description
Number of lattice vectors.
Num Int Params%linteg all
- Type
int_array
- Description
Per element the l-value to integrate.
- Shape
[ntyps]
Num Int Params%lintgx
- Type
int
- Description
Maximum l-value to integrate.
Num Int Params%nnucs
- Type
int
- Description
Number of atoms, possibly including point charges.
Num Int Params%noper
- Type
int
- Description
Number of symmetry operators.
Num Int Params%npowx
- Type
int
- Description
The radial part of a STO test function will be tried up to this power?
Num Int Params%nratst1
- Type
int_array
- Description
Index array. nratst1(ityp) will be the first atom of that type.
- Shape
[ntyps+1]
Num Int Params%ntyps
- Type
int
- Description
Number of non equivalent atoms (either by atomic number or basis set).
Num Int Params%oper
- Type
float_array
- Description
Point group part of the symmetry operators.
- Shape
[3, 3, noper]
Num Int Params%qatm
- Type
float_array
- Description
Atomic numbers.
- Shape
[ntyps]
Num Int Params%sphgrid
- Type
bool_array
- Description
For point charges in xyzatm some may not need a spherical grid when far away.
- Shape
[nnucs]
Num Int Params%transl
- Type
float_array
- Description
Translational part of the symmetry operators (for periodic systems).
- Shape
[3, noper]
Num Int Params%vlatt
- Type
float_array
- Description
Lattice vectors.
- Unit
bohr
- Shape
[3, ldim]
Num Int Params%xyzatm
- Type
float_array
- Description
Atomic coordinates.
- Unit
bohr
- Shape
[3, nnucs]
- NumericalBasisSets
Section content: Specification of numerical atomic basis sets, consisting of a numerical radial table and a spherical harmonic: R_{nl} Y_{lm}.
NumericalBasisSets%BasisType(#{set},#{type})
- Type
string
- Description
Something like valence or core for (type,set). Will not depend on type.
NumericalBasisSets%bField for GIAO(#{set},#{type})
- Type
float_array
- Description
Band only. Finite magnetic field strength for GIAOs.
- Shape
[3]
NumericalBasisSets%d2RadialFuncs(#{set},#{type})
- Type
float_array
- Description
The second derivative of the radial functions (for a type,set).
- Shape
[NumRad(#{type}), nRadialFuncs(#{set},#{type})]
NumericalBasisSets%dRadialFuncs(#{set},#{type})
- Type
float_array
- Description
The derivative of the radial functions (for a type,set).
- Shape
[NumRad(#{type}), nRadialFuncs(#{set},#{type})]
NumericalBasisSets%Element(#{type})
- Type
string
- Description
The chemical element (H,He,Li) for a type.
NumericalBasisSets%GridType(#{type})
- Type
string
- Description
What kind of radial grid is used. Currently this is always logarithmic.
NumericalBasisSets%ljValues(#{set},#{type})
- Type
int_array
- Description
Normally for each radial function the l value. In case of spin-orbit there is also a j value (for a type,set).
- Shape
[2, nRadialFuncs(#{set},#{type})]
NumericalBasisSets%MaxRad(#{type})
- Type
float
- Description
Maximum value of the radial grid (for a type).
NumericalBasisSets%MinRad(#{type})
- Type
float
- Description
Minimum value of the radial grid (for a type).
NumericalBasisSets%nRadialFuncs(#{set},#{type})
- Type
int
- Description
The number of radial functions (for a type,set).
NumericalBasisSets%nSets
- Type
int
- Description
The number of basis sets stored for each type. For instance if you store core and the valence basis sets it is two.
NumericalBasisSets%nTypes
- Type
int
- Description
The number of types: elements with a different basis set. Normally this is just the number of distinct elements in the system.
NumericalBasisSets%NumRad(#{type})
- Type
int
- Description
The number of radial points (for a type).
NumericalBasisSets%RadialFuncs(#{set},#{type})
- Type
float_array
- Description
The radial functions (for a type,set).
- Shape
[NumRad(#{type}), nRadialFuncs(#{set},#{type})]
NumericalBasisSets%RadialMetaInfo(#{set},#{type})
- Type
float_array
- Description
Info about the radial functions. Whether it is a NAO or STO. For instance for an STO the alpha value. All encoded in a real array of fixed size.
- Shape
[:, nRadialFuncs(#{set},#{type})]
NumericalBasisSets%SpherHarmonicType(#{set},#{type})
- Type
string
- Description
Either zlm or spinor (type,set). Will not depend on type.
- NumiType
Section content: Information related to numerical integration.
NumiType%accint
- Type
float
- Description
Accuracy parameter for the (obsolete) Voronoi grid.
NumiType%bzvol
- Type
float
- Description
Volume of the Brillouin zone. In lower than 3D this is a surface (2D) or length (1D). For molecules it is set to one.
NumiType%kgrp
- Type
int
- Description
Number of k-points processed together.
NumiType%kinteg
- Type
int
- Description
K-space parameter used in case of the symmetric grid.
NumiType%kmesh
- Type
int
- Description
Parameter for the hybrid method. The quadratic bands are integrated linearly on a grid that is finer by a factor kmesh. (seems obsolete)
NumiType%kt
- Type
int
- Description
Number of k-points.
NumiType%kuniqu
- Type
int
- Description
Number of unique k-points.
NumiType%nblock
- Type
int
- Description
Number of integration blocks.
NumiType%npx
- Type
int
- Description
Block size.
NumiType%npxsym
- Type
int
- Description
Obsolete.
NumiType%nrx
- Type
int
- Description
Maximum number of radial points (see the radial section).
NumiType%nsimpl
- Type
int
- Description
Number of simplices used for the irreducible Brillouin zone.
NumiType%nuelst
- Type
int
- Description
Parameter for elliptical grid used to calculate the electrostatic interaction between spherical densities.
NumiType%nvelst
- Type
int
- Description
Parameter for elliptical grid used to calculate the electrostatic interaction between spherical densities.
NumiType%nvertk
- Type
int
- Description
Number of vertices per simplex (k-space integration).
NumiType%Serializer::type
- Type
string_fixed_length
- Description
Information for the Serializer code.
NumiType%volnum
- Type
float
- Description
Sum of the weight of the real space grid. This only converges with better grids for 3d systems. Otherwise is simply grows with grid size.
- OccuType
Section content: Occupation related info.
OccuType%chbnds
- Type
bool
- Description
Technical option about skipping bands.
OccuType%dfermi
- Type
float
- Description
Uncertainty in the fermi energy.
- Unit
hartree
OccuType%edegen
- Type
float
- Description
When orbitals are degenerate (within edegen) their occupations are made equal.
- Unit
hartree
OccuType%edosmx
- Type
float
- Description
Maximum energy to be used for the dos.
- Unit
hartree
OccuType%efermi
- Type
float
- Description
Fermi energy.
- Unit
hartree
OccuType%esprd
- Type
float
- Description
ktBoltz: electronic temperature to be used.
- Unit
hartree
OccuType%iopdos
- Type
int
- Description
Whether to use volume (iopdos=1) or a surface integral (iopdos=0).
OccuType%klnear
- Type
bool
- Description
Technical option.
OccuType%lfntmp
- Type
bool
- Description
Technical option.
OccuType%nedos
- Type
int
- Description
Number of energies at which the DOS is sampled.
OccuType%nfdirc
- Type
int
- Description
Fermi is sampled at several energies at once, and (weight) averaged over them. The weights are in the DOS section.
OccuType%nfdrcx
- Type
int
- Description
Maximum for nfdirc .
OccuType%nordr
- Type
int
- Description
Order of the interpolation of the bands: no interpolation(nordr=0), linear(nordr=1), quadratic(nordr=2).
OccuType%Serializer::type
- Type
string_fixed_length
- Description
Information for the Serializer code.
OccuType%tboltz
- Type
float
- Description
Temperature Used for the weights efdirc to average the occupations over some energies near the fermi energy.
- Unit
hartree
- PEDA
Section content: Periodic energy decomposition analysis.
PEDA%AdditionalZEROXC
- Type
float
- Description
Extra term needed for meta gga’s, otherwise XC terms would go wrong.
- Unit
hartree
PEDA%EpartPre
- Type
float_array
- Description
Contributions to the preparation energy.1: kinetic, 2: coulomb, 3: xc.
- Unit
hartree
- Shape
[3]
PEDA%EpartZero
- Type
float_array
- Description
Contributions to the energy of psi_0. 1: kinetic, 2: coulomb, 3: xc.
- Unit
hartree
- Shape
[3]
PEDA%FragmentBondEnergy
- Type
float_array
- Description
Bond energy of the fragments.
- Unit
hartree
- Shape
[fragment%nfrag]
PEDA%FragmentDispersion
- Type
float_array
- Description
Empirical dispersion energy of the fragments.
- Unit
hartree
- Shape
[fragment%nfrag]
PEDA%FragmentElstat
- Type
float_array
- Description
Electrostatic energy of the fragments.
- Unit
hartree
- Shape
[fragment%nfrag]
PEDA%FragmentKinetic
- Type
float_array
- Description
Kinetic energy of the fragments.
- Unit
hartree
- Shape
[fragment%nfrag]
PEDA%FragmentMadelung
- Type
float_array
- Description
Madelung energy of the fragments (almost always zero).
- Unit
hartree
- Shape
[fragment%nfrag]
PEDA%FragmentXC
- Type
float_array
- Description
XC energy of the fragments.
- Unit
hartree
- Shape
[fragment%nfrag]
PEDA%IsGrimme
- Type
bool_array
- Description
Whether empirical dispersion is used in the fragments and in the final system.
- Shape
[fragment%nfrag+1]
- PEDA bond energy terms
Section content: PEDA bond energy terms.
PEDA bond energy terms%Dispersion
- Type
float
- Description
Dispersion contribution to the interaction energy.
- Unit
hartree
PEDA bond energy terms%E^0
- Type
float
- Description
The energy of psi_0. This is the sum of the PauliRepulsion and Electrostatic terms, and also T^0+Elst^0+XC^0.
- Unit
hartree
PEDA bond energy terms%E_orb
- Type
float
- Description
The orbital interaction energy. It is written as E_orb=T_orb+Elst_orb+XC_orb
- Unit
hartree
PEDA bond energy terms%Electrostatic
- Type
float
- Description
Electrostatic contribution to the interaction energy.
- Unit
hartree
PEDA bond energy terms%Elst^0
- Type
float
- Description
Electrostatic energy contribution to E^0.
- Unit
hartree
PEDA bond energy terms%Elst_orb
- Type
float
- Description
Electrostatic energy contribution to E_orb.
- Unit
hartree
PEDA bond energy terms%OrbitalInteraction
- Type
float
- Description
The orbital interaction contribution to the interaction energy.
- Unit
hartree
PEDA bond energy terms%PauliRepulsion
- Type
float
- Description
Pauli contribution to the interaction energy.
- Unit
hartree
PEDA bond energy terms%T^0
- Type
float
- Description
Kinetic energy contribution to E^0.
- Unit
hartree
PEDA bond energy terms%T_orb
- Type
float
- Description
Kinetic energy contribution to E_orb.
- Unit
hartree
PEDA bond energy terms%TotalInteraction
- Type
float
- Description
The total energy with respect to the fragments. It is the sum of PauliRepulsion+Electrostatic+OrbitalInteraction, and possibly Dispersion.
- Unit
hartree
PEDA bond energy terms%XC^0
- Type
float
- Description
XC energy contribution to E^0.
- Unit
hartree
PEDA bond energy terms%XC_orb
- Type
float
- Description
XC energy contribution to E_orb.
- Unit
hartree
- PEDANOCV
Section content: ?
PEDANOCV%EigNOCV
- Type
float_array
- Description
The NOCV eigen vectors.
- Shape
[SystType%nbas, SystType%nspin, kspace%kuniqu]
PEDANOCV%ENOCV
- Type
float_array
- Description
?
- Shape
[SystType%nbas+1, SystType%nspin, kspace%kuniqu]
PEDANOCV%nNOCV
- Type
int_array
- Description
Index of the NOCVs.
- Shape
[SystType%nspin, kspace%kuniqu]
PEDANOCV%TNOCV
- Type
float_array
- Description
?
- Shape
[SystType%nbas, SystType%nspin, kspace%kuniqu]
- PEDANOPR
Section content: ?
PEDANOPR%EigNOCV
- Type
float_array
- Description
The NOCV eigen vectors.
- Shape
[SystType%nbas, SystType%nspin, kspace%kuniqu]
PEDANOPR%ENOCV
- Type
float_array
- Description
?
- Shape
[SystType%nbas+1, SystType%nspin, kspace%kuniqu]
PEDANOPR%nNOCV
- Type
int_array
- Description
Index of the NOCVs.
- Shape
[SystType%nspin, kspace%kuniqu]
PEDANOPR%TNOCV
- Type
float_array
- Description
?
- Shape
[SystType%nbas, SystType%nspin, kspace%kuniqu]
- PeriodicZlmFit
Section content: ZlmFit info related to periodic systems.
PeriodicZlmFit%aVec
- Type
float_array
- Description
The lattice stored as a 3xnLatticeVectors matrix. Only the ndimk,ndimk part has meaning.
- Unit
bohr
- Shape
[kspace%ndim, kspace%ndim]
PeriodicZlmFit%cellCenter
- Type
float_array
- Description
Origin of the cell.
- Shape
[3]
PeriodicZlmFit%cellMultipoles
- Type
float_array
- Description
Multipole coefficients for the cells. Dimension: self%zlmFit%lMax+1)**2
- Shape
[:]
PeriodicZlmFit%fGaussianW
- Type
float
- Description
Width for the gaussians around atom centers. (Only 3D)
PeriodicZlmFit%fGridSpacing
- Type
float
- Description
Spacing for the fourier grid. Only used for 3D periodic systems.
PeriodicZlmFit%firstTopoCell
- Type
int
- Description
First cell from whereon the fitting of the topological extrapolation is started.
PeriodicZlmFit%fKSpaceCutoff
- Type
float
- Description
Cutoff criterion used in k-space. (Only 3D)
PeriodicZlmFit%fMultipoleCoeff
- Type
float_array
- Description
Atomic multipole cofs.
- Shape
[nAtoms, nMultipolesFourier]
PeriodicZlmFit%lastTopoCell
- Type
int
- Description
Last cell from whereon the fitting of topological extrapolation is started. For cells>lastTopoCell the extrapolation is used.
PeriodicZlmFit%nAtoms
- Type
int
- Description
Number of atoms.
PeriodicZlmFit%nDim
- Type
int
- Description
Numer of lattice vectors. (Same as geometry%ndim)
PeriodicZlmFit%neutralizingCharges
- Type
float_array
- Description
?
PeriodicZlmFit%nMultipolesFourier
- Type
int
- Description
Number of multipoles used for the Fourier expansion. Only used for 3D periodic systems.
PeriodicZlmFit%nNeutralizingCharges
- Type
int
- Description
?
PeriodicZlmFit%orderTopoCells
- Type
int
- Description
Order used to generate topological cells.
PeriodicZlmFit%orderTopoTrick
- Type
int
- Description
Order for the topological extrapolation.
PeriodicZlmFit%Ren.ChargeMethod
- Type
int
- Description
Method used to enforce charge neutrality. Either 1 or 2.
PeriodicZlmFit%TotalCharge
- Type
float
- Description
?
PeriodicZlmFit%xyzNeutralizingCharges
- Type
float_array
- Description
?
- PeriodicZlmFit(pot)
Section content: ZlmFit info related to periodic systems.
PeriodicZlmFit(pot)%aVec
- Type
float_array
- Description
The lattice stored as a 3xnLatticeVectors matrix. Only the ndimk,ndimk part has meaning.
- Unit
bohr
- Shape
[kspace%ndim, kspace%ndim]
PeriodicZlmFit(pot)%cellCenter
- Type
float_array
- Description
Origin of the cell.
- Shape
[3]
PeriodicZlmFit(pot)%cellMultipoles
- Type
float_array
- Description
Multipole coefficients for the cells. Dimension: self%zlmFit%lMax+1)**2
- Shape
[:]
PeriodicZlmFit(pot)%fGaussianW
- Type
float
- Description
Width for the gaussians around atom centers. (Only 3D)
PeriodicZlmFit(pot)%fGridSpacing
- Type
float
- Description
Spacing for the fourier grid. Only used for 3D periodic systems.
PeriodicZlmFit(pot)%firstTopoCell
- Type
int
- Description
First cell from whereon the fitting of the topological extrapolation is started.
PeriodicZlmFit(pot)%fKSpaceCutoff
- Type
float
- Description
Cutoff criterion used in k-space. (Only 3D)
PeriodicZlmFit(pot)%fMultipoleCoeff
- Type
float_array
- Description
Atomic multipole cofs.
- Shape
[nAtoms, nMultipolesFourier]
PeriodicZlmFit(pot)%lastTopoCell
- Type
int
- Description
Last cell from whereon the fitting of topological extrapolation is started. For cells>lastTopoCell the extrapolation is used.
PeriodicZlmFit(pot)%nAtoms
- Type
int
- Description
Number of atoms.
PeriodicZlmFit(pot)%nDim
- Type
int
- Description
Numer of lattice vectors. (Same as geometry%ndim)
PeriodicZlmFit(pot)%neutralizingCharges
- Type
float_array
- Description
?
PeriodicZlmFit(pot)%nMultipolesFourier
- Type
int
- Description
Number of multipoles used for the Fourier expansion. Only used for 3D periodic systems.
PeriodicZlmFit(pot)%nNeutralizingCharges
- Type
int
- Description
?
PeriodicZlmFit(pot)%orderTopoCells
- Type
int
- Description
Order used to generate topological cells.
PeriodicZlmFit(pot)%orderTopoTrick
- Type
int
- Description
Order for the topological extrapolation.
PeriodicZlmFit(pot)%Ren.ChargeMethod
- Type
int
- Description
Method used to enforce charge neutrality. Either 1 or 2.
PeriodicZlmFit(pot)%TotalCharge
- Type
float
- Description
?
PeriodicZlmFit(pot)%xyzNeutralizingCharges
- Type
float_array
- Description
?
- PeriodicZlmFit(pot)-ZlmFit
Section content: General zlm fit info.
PeriodicZlmFit(pot)-ZlmFit%densityThresh
- Type
float_array
- Description
Threshold for the density.
- Shape
[nAtoms]
PeriodicZlmFit(pot)-ZlmFit%lMax
- Type
int
- Description
Number of atoms.
PeriodicZlmFit(pot)-ZlmFit%lMaxExpansion
- Type
int_array
- Description
Maximum l-value for the fit functions per atom.
- Shape
[nAtoms]
PeriodicZlmFit(pot)-ZlmFit%maxNPointsRadGrid
- Type
int
- Description
?.
PeriodicZlmFit(pot)-ZlmFit%nAtoms
- Type
int
- Description
Number of atoms.
PeriodicZlmFit(pot)-ZlmFit%nRadialPoints
- Type
int_array
- Description
Number of radial points per atom.
- Shape
[nAtoms]
PeriodicZlmFit(pot)-ZlmFit%nSpin
- Type
int
- Description
Number of spin components.
- Possible values
[1, 2]
PeriodicZlmFit(pot)-ZlmFit%potentialThresh
- Type
float_array
- Description
Threshold for the potential.
- Unit
a.u.
- Shape
[nAtoms]
PeriodicZlmFit(pot)-ZlmFit%projCoeff
- Type
float_array
- Description
Projection coefficients.
- Shape
[sizeProjCoeff]
PeriodicZlmFit(pot)-ZlmFit%pruning
- Type
bool
- Description
Whether or not to prune.
PeriodicZlmFit(pot)-ZlmFit%pruningL
- Type
int
- Description
?.
PeriodicZlmFit(pot)-ZlmFit%pruningThreshDist
- Type
float
- Description
Distance threshold for pruning.
- Unit
bohr
PeriodicZlmFit(pot)-ZlmFit%radialGrid
- Type
float_array
- Description
Radial grids per atom.
- Shape
[nAtoms, maxNPointsRadGrid]
PeriodicZlmFit(pot)-ZlmFit%sizeProjCoeff
- Type
int
- Description
?.
PeriodicZlmFit(pot)-ZlmFit%xyzAtoms
- Type
float_array
- Description
Atom coordinates.
- Unit
bohr
- Shape
[3, nAtoms]
- PeriodicZlmFit-ZlmFit
Section content: General zlm fit info.
PeriodicZlmFit-ZlmFit%densityThresh
- Type
float_array
- Description
Threshold for the density.
- Shape
[nAtoms]
PeriodicZlmFit-ZlmFit%lMax
- Type
int
- Description
Number of atoms.
PeriodicZlmFit-ZlmFit%lMaxExpansion
- Type
int_array
- Description
Maximum l-value for the fit functions per atom.
- Shape
[nAtoms]
PeriodicZlmFit-ZlmFit%maxNPointsRadGrid
- Type
int
- Description
?.
PeriodicZlmFit-ZlmFit%nAtoms
- Type
int
- Description
Number of atoms.
PeriodicZlmFit-ZlmFit%nRadialPoints
- Type
int_array
- Description
Number of radial points per atom.
- Shape
[nAtoms]
PeriodicZlmFit-ZlmFit%nSpin
- Type
int
- Description
Number of spin components.
- Possible values
[1, 2]
PeriodicZlmFit-ZlmFit%potentialThresh
- Type
float_array
- Description
Threshold for the potential.
- Unit
a.u.
- Shape
[nAtoms]
PeriodicZlmFit-ZlmFit%projCoeff
- Type
float_array
- Description
Projection coefficients.
- Shape
[sizeProjCoeff]
PeriodicZlmFit-ZlmFit%pruning
- Type
bool
- Description
Whether or not to prune.
PeriodicZlmFit-ZlmFit%pruningL
- Type
int
- Description
?.
PeriodicZlmFit-ZlmFit%pruningThreshDist
- Type
float
- Description
Distance threshold for pruning.
- Unit
bohr
PeriodicZlmFit-ZlmFit%radialGrid
- Type
float_array
- Description
Radial grids per atom.
- Shape
[nAtoms, maxNPointsRadGrid]
PeriodicZlmFit-ZlmFit%sizeProjCoeff
- Type
int
- Description
?.
PeriodicZlmFit-ZlmFit%xyzAtoms
- Type
float_array
- Description
Atom coordinates.
- Unit
bohr
- Shape
[3, nAtoms]
- phonon_curves
Section content: Phonon dispersion curves.
phonon_curves%brav_type
- Type
string
- Description
Type of the lattice.
phonon_curves%Edge_#_bands
- Type
float_array
- Description
The band energies
- Shape
[nBands, nSpin, :]
phonon_curves%Edge_#_direction
- Type
float_array
- Description
Direction vector.
- Shape
[nDimK]
phonon_curves%Edge_#_kPoints
- Type
float_array
- Description
Coordinates for points along the edge.
- Shape
[nDimK, :]
phonon_curves%Edge_#_labels
- Type
lchar_string_array
- Description
Labels for begin and end point of the edge.
- Shape
[2]
phonon_curves%Edge_#_lGamma
- Type
bool
- Description
Is gamma point?
phonon_curves%Edge_#_nKPoints
- Type
int
- Description
The nr. of k points along the edge.
phonon_curves%Edge_#_vertices
- Type
float_array
- Description
Begin and end point of the edge.
- Shape
[nDimK, 2]
phonon_curves%Edge_#_xFor1DPlotting
- Type
float_array
- Description
x Coordinate for points along the edge.
- Shape
[:]
phonon_curves%indexLowestBand
- Type
int
- Description
?
phonon_curves%nBands
- Type
int
- Description
Number of bands.
phonon_curves%nBas
- Type
int
- Description
Number of basis functions.
phonon_curves%nDimK
- Type
int
- Description
Dimension of the reciprocal space.
phonon_curves%nEdges
- Type
int
- Description
The number of edges. An edge is a line-segment through k-space. It has a begin and end point and possibly points in between.
phonon_curves%nEdgesInPath
- Type
int
- Description
A path is built up from a number of edges.
phonon_curves%nSpin
- Type
int
- Description
Number of spin components.
- Possible values
[1, 2]
phonon_curves%path
- Type
int_array
- Description
If the (edge) index is negative it means that the vertices of the edge abs(index) are swapped e.g. path = (1,2,3,0,-3,-2,-1) goes though edges 1,2,3, then there’s a jump, and then it goes back.
- Shape
[nEdgesInPath]
phonon_curves%path_type
- Type
string
- Description
?
- Phonons
Section content: Information on the numerical phonons (super cell) setup. NB: the reciprocal cell of the super cell is smaller than the reciprocal primitive cell.
Phonons%Modes
- Type
float_array
- Description
The normal modes with the translational symmetry of the super cell.
- Shape
[3, nAtoms, 3, NumAtomsPrim, nK]
Phonons%nAtoms
- Type
int
- Description
Number of atoms in the super cell.
Phonons%nK
- Type
int
- Description
Number of gamma-points (of the super cell) that fit into the primitive reciprocal cell.
Phonons%NumAtomsPrim
- Type
int
- Description
Number of atoms in the primitive cell.
Phonons%xyzKSuper
- Type
float_array
- Description
The coordinates of the gamma points that fit into the primitive reciprocal cell.
- Shape
[3, nK]
- Plot
Section content: Generic section to store x-y plots.
Plot%numPlots
- Type
int
- Description
Number of plots.
Plot%NumPoints(#)
- Type
int
- Description
Number of x points for plot #.
Plot%NumYSeries(#)
- Type
int
- Description
Number of y series for plot #.
Plot%Title(#)
- Type
string
- Description
Title of plot #
Plot%XLabel(#)
- Type
string
- Description
X label for plot #.
Plot%XUnit(#)
- Type
string
- Description
X unit for plot #.
Plot%XValues(#)
- Type
float_array
- Description
X values for plot #.
- Shape
[:]
Plot%YLabel(#)
- Type
string
- Description
Y label for plot #.
Plot%YUnit(#)
- Type
string
- Description
Y unit for plot #.
Plot%YValues(#)
- Type
float_array
- Description
Y values for plot #. Array has extra column NumYSeries.
- PrecType
Section content: Precision related info.
PrecType%cutoff
- Type
float
- Description
cutoff criterion.
PrecType%dmadel
- Type
float
- Description
Decay width parameter for the Madelung screening function.
PrecType%fermfc
- Type
float
- Description
Another parameter for the Madelung screening.
PrecType%ldscrm
- Type
bool
- Description
Use directional screening. Only relevant when Madelung screening is used: old STO fit and COSMO.
PrecType%ncel
- Type
int
- Description
Number of cells.
PrecType%rcelx
- Type
float
- Description
Largest distance of all the cells considered.
PrecType%rfar
- Type
float
- Description
Maximum extension of radial functions. Not used.
PrecType%rmadel
- Type
float
- Description
Distance parameter for the Madelung screening function.
PrecType%scrcor
- Type
float
- Description
Dependency%Core input parameter. (core/core overlap)
PrecType%scrcv
- Type
float
- Description
Dependency%CoreValence input parameter.
PrecType%scrfit
- Type
float
- Description
Dependency%Fit input parameter.
PrecType%scrval
- Type
float
- Description
Dependency%Basis input parameter.
PrecType%Serializer::type
- Type
string_fixed_length
- Description
Information for the Serializer code.
- Properties
Section content: Property section.
Properties%BP atoms
- Type
int_array
- Description
?
Properties%BP number of
- Type
int
- Description
Number of bond paths (QTAIM).
Properties%BP shift
- Type
float_array
- Description
(lattice) shifts for start and end atoms
- Shape
[3, BP number of, 2]
Properties%BP step number
- Type
int_array
- Description
Number of steps in the path (QTAIM).
- Shape
[BP number of]
Properties%BPs and their properties
- Type
float_array
- Description
?
- Shape
[13, :, BP number of]
Properties%CP code number for (Rank,Signatu
- Type
float_array
- Description
Characterization of the critical points. 1: (3,-3) atom critical point. 2: (3,+3) cage critical point. 3: (3,-1) bond critical point. 4: (3,+1) ring critical point.
- Shape
[CP number of]
Properties%CP coordinates
- Type
float_array
- Description
Coordinates of the critical points (QTAIM).
- Shape
[3, CP number of]
Properties%CP density at
- Type
float_array
- Description
Density at the critical points (QTAIM).
- Shape
[CP number of]
Properties%CP density gradient at
- Type
float_array
- Description
Gradient of the density at the critical points (QTAIM).
- Shape
[3, CP number of]
Properties%CP density Hessian at
- Type
float_array
- Description
Hessian of the density at the critical points (QTAIM). Compressed symmetric storage.
- Shape
[6, CP number of]
Properties%CP number of
- Type
int
- Description
Number of critical points for the density (QTAIM).
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.
- radial
Section content: A system can be built up from fragments, allowing an energy decomposition. The bonding energy will be with respect to the fragments.
radial%cutoff
- Type
float
- Description
Cutt off criterion for the radial tables.
radial%ncelforscreening
- Type
int
- Description
Number of cells needed for screening (obsolete).
radial%ncore
- Type
int_array
- Description
Number of radial core functions per type.
- Shape
[geometry%ntyp]
radial%nfit
- Type
int_array
- Description
Number of radial core functions per type.
- Shape
[geometry%ntyp]
radial%nr
- Type
int_array
- Description
Number of radial points per type.
- Shape
[geometry%ntyp]
radial%nrx
- Type
int
- Description
Maximum number of radial points for any type.
radial%rad
- Type
float_array
- Description
Maximum number of radial points for any type.
- Shape
[nrx, geometry%ntyp]
radial%xyzcelforscreening
- Type
float_array
- Description
Cell coordinates needed for screening (obsolete).
- Shape
[3, ncelforscreening]
- radial tables type#
Section content: Information about the eigensystem.
radial tables type#%alj
- Type
string
- Description
Labels for the valence orbitals with each label having a length of six characters.
radial tables type#%d2rho
- Type
float_array
- Description
Second derivative of the density.
- Shape
[nRadialPoints]
radial tables type#%dfxc
- Type
float_array
- Description
Derivative of the XC energy density.
- Shape
[nRadialPoints]
radial tables type#%drho
- Type
float_array
- Description
Radial derivative of density.
- Shape
[nRadialPoints]
radial tables type#%drho(valence)
- Type
float_array
- Description
Radial derivative of valence density.
- Shape
[nRadialPoints]
radial tables type#%dvcoul
- Type
float_array
- Description
Derivative of the Coulomb potential.
- Shape
[nRadialPoints]
radial tables type#%ecor
- Type
float_array
- Description
Some hardcoded X+C energies, like Becke88X+Perdew86c.
- Unit
hartree
- Shape
[14]
radial tables type#%ekin(valence)
- Type
float
- Description
Kinetic energy due to the sum of valence NAOs.
- Unit
hartree
radial tables type#%eorb
- Type
float_array
- Description
Valence orbital energies. The number of spin components is usually 1, unless one uses unrestricted reference.
- Shape
[nao, :]
radial tables type#%etotal
- Type
float_array
- Description
Total energy for 14 hardcoded functionals.
- Unit
hartree
- Shape
[14]
radial tables type#%excterms
- Type
float_array
- Description
Some hardcoded xc terms, like Becke88X.
- Unit
hartree
- Shape
[20]
radial tables type#%fxc
- Type
float_array
- Description
XC energy density.
- Shape
[nRadialPoints]
radial tables type#%gradPot
- Type
float_array
- Description
Derivative of the KS potential.
- Shape
[nRadialPoints]
radial tables type#%gradRho(core)
- Type
float_array
- Description
Radial derivative of the core density.
- Shape
[nRadialPoints]
radial tables type#%gradRho(valence)
- Type
float_array
- Description
Radial derivative of the valence density.
- Shape
[nRadialPoints]
radial tables type#%gradTau(core)
- Type
float_array
- Description
Gradient of core contribution to tau.
- Shape
[nRadialPoints]
radial tables type#%nao
- Type
int
- Description
Number of numerical atomic orbitals (solutions for a spherical atom).
radial tables type#%ncell
- Type
int
- Description
Number of cells.
radial tables type#%ncore
- Type
int
- Description
Number of core orbitals.
radial tables type#%neutralizing density
- Type
float_array
- Description
May be used for atomic based neutralizing densities (charged cells).
- Shape
[nRadialPoints]
radial tables type#%nfit
- Type
int
- Description
Number of fit functions.
radial tables type#%nRadialPoints
- Type
int
- Description
Number of radial points.
radial tables type#%nspna
- Type
int
- Description
Spin multiplicity for spherical atoms, in practice this is always 1.
radial tables type#%qeff
- Type
float
- Description
Nett charge of the atom, usually zero.
radial tables type#%qnao
- Type
float_array
- Description
Occupations of the valence NAOs.
- Shape
[nao]
radial tables type#%qnuclr
- Type
float
- Description
Charge of the nucleus (almost always the atomic number).
radial tables type#%qval
- Type
float
- Description
Total valence occupation.
radial tables type#%radius of most diffuse NAO
- Type
float
- Description
Radius of the most diffuse NAO.
- Unit
bohr
radial tables type#%rho
- Type
float_array
- Description
Density.
- Shape
[nRadialPoints]
radial tables type#%rho(valence)
- Type
float_array
- Description
Valence density.
- Shape
[nRadialPoints]
radial tables type#%secDerRho(core)
- Type
float_array
- Description
Second derivative of the core density.
- Shape
[nRadialPoints]
radial tables type#%secDerRho(valence)
- Type
float_array
- Description
Second derivative of the valence density.
- Shape
[nRadialPoints]
radial tables type#%tau
- Type
float_array
- Description
Tau =0.5*(dpsi)**2.
- Shape
[nRadialPoints]
radial tables type#%tau(core)
- Type
float_array
- Description
Core contribution to tau.
- Shape
[nRadialPoints]
radial tables type#%tau(valence)
- Type
float_array
- Description
Valence contribution to tau.
- Shape
[nRadialPoints]
radial tables type#%tauAsymVal
- Type
float_array
- Description
Asymmetric valence tau (=0.5 psi d**2 psi).
- Shape
[nRadialPoints]
radial tables type#%totalPotential
- Type
float_array
- Description
Total KS potential.
- Shape
[nRadialPoints]
radial tables type#%valkin
- Type
float_array
- Description
Valence kinetic energy density.
- Shape
[nRadialPoints]
radial tables type#%vcoul
- Type
float_array
- Description
Coulomb potential.
- Shape
[nRadialPoints]
radial tables type#%vxc
- Type
float_array
- Description
XC potential.
- Shape
[nRadialPoints]
- RadialAtomicFunctions
Section content: Info regarding spherical atom centered functions.
RadialAtomicFunctions%d2RadialFunc(#{func},#{type})
- Type
float_array
- Description
Second derivative of the radial function.
- Shape
[NumericalBasisSets%NumRad(#{type})]
RadialAtomicFunctions%dRadialFunc(#{func},#{type})
- Type
float_array
- Description
Derivative of the radial function.
- Shape
[NumericalBasisSets%NumRad(#{type})]
RadialAtomicFunctions%FunctionType(#{func},#{type})
- Type
string
- Description
FunctionType(a,b) gives the name of function a for type b. It could have a value like core density.
RadialAtomicFunctions%nFunctions
- Type
int
- Description
The number of radial functions stored for each type. For instance if you store the core and the valence density it is two.
RadialAtomicFunctions%nTypes
- Type
int
- Description
The number of types: elements with a different basis set. Normally this is just the number of distinct elements in the system.
RadialAtomicFunctions%RadialFunc(#{func},#{type})
- Type
float_array
- Description
RadialFunc(a,b) gives the radial table for function a for type b
- Shape
[NumericalBasisSets%NumRad(#{type})]
- response
Section content: Old response.
response%nfrad
- Type
int_array
- Description
Number of radial functions per type.
- Shape
[geometry%ntyp]
response%xyzcel
- Type
float_array
- Description
Cell coordinates.
- Shape
[3, PrecType%ncel]
- Response TD-CDFT
Section content: Results of te response calculation.
Response TD-CDFT%ActiveXYZ
- Type
bool_array
- Description
Whether the cartesian components are active.
- Shape
[3]
Response TD-CDFT%Converged
- Type
bool_array
- Description
Whether the response-SCF converged for all frequencies.
- Shape
[Number of Frequencies]
Response TD-CDFT%DielecFunc - Imag Part
- Type
float_array
- Description
Imaginary part of the dielectric function.
- Shape
[3, 3, Number of Frequencies]
Response TD-CDFT%DielecFunc - Real Part
- Type
float_array
- Description
Real part of dielectric function.
- Shape
[3, 3, Number of Frequencies]
Response TD-CDFT%DielecFunc-boots - Imag Part
- Type
float_array
- Description
Imaginary part of the dielectric function.
- Shape
[3, 3, Number of Frequencies]
Response TD-CDFT%DielecFunc-boots - Real Part
- Type
float_array
- Description
Real part of dielectric function.
- Shape
[3, 3, Number of Frequencies]
Response TD-CDFT%Frequencies in au
- Type
float_array
- Description
Frequencies.
- Shape
[Number of Frequencies]
Response TD-CDFT%Number of Frequencies
- Type
int
- Description
Number of frequencies.
Response TD-CDFT%Polarisabi - Imag Part
- Type
float_array
- Description
Imaginary part of the Polarizability.
- Shape
[3, 3, Number of Frequencies]
Response TD-CDFT%Polarisabi - Real Part
- Type
float_array
- Description
Real part of Polarizability.
- Shape
[3, 3, Number of Frequencies]
Response TD-CDFT%Polarisabi-boots - Imag Part
- Type
float_array
- Description
Imaginary part of the Polarizability.
- Shape
[3, 3, Number of Frequencies]
Response TD-CDFT%Polarisabi-boots - Real Part
- Type
float_array
- Description
Real part of Polarizability.
- Shape
[3, 3, Number of Frequencies]
Response TD-CDFT%RefraIndex - Imag Part
- Type
float_array
- Description
Imaginary part of the refractive index.
- Shape
[3, 3, Number of Frequencies]
Response TD-CDFT%RefraIndex - Real Part
- Type
float_array
- Description
Real part of refractive index.
- Shape
[3, 3, Number of Frequencies]
Response TD-CDFT%RefraIndex-boots - Imag Part
- Type
float_array
- Description
Imaginary part of the refractive index.
- Shape
[3, 3, Number of Frequencies]
Response TD-CDFT%RefraIndex-boots - Real Part
- Type
float_array
- Description
Real part of refractive index.
- Shape
[3, 3, Number of Frequencies]
Response TD-CDFT%Susceptibi - Imag Part
- Type
float_array
- Description
Imaginary part of the susceptibility.
- Shape
[3, 3, Number of Frequencies]
Response TD-CDFT%Susceptibi - Real Part
- Type
float_array
- Description
Real part of the susceptibility.
- Shape
[3, 3, Number of Frequencies]
Response TD-CDFT%Susceptibi-boots - Imag Part
- Type
float_array
- Description
Imaginary part of the susceptibility.
- Shape
[3, 3, Number of Frequencies]
Response TD-CDFT%Susceptibi-boots - Real Part
- Type
float_array
- Description
Real part of the susceptibility.
- Shape
[3, 3, Number of Frequencies]
- ResponseEigenSystem
Section content: Store eignesystem in another way.
ResponseEigenSystem%Data
- Type
float_array
- Description
Outer loop over kun, then spin. eigenvalues are written and real part of eigsys followed by the imag part.
ResponseEigenSystem%EigenValues
- Type
float_array
- Description
Just the eigenvalues. Like in data but without the eigenvectors.
- ResponseRestartInfo
Section content: Info for restarting new response.
ResponseRestartInfo%IsActiveXYZ
- Type
bool_array
- Description
Whether the cartesian components are active.
- Shape
[3]
ResponseRestartInfo%LowFreqAlgo
- Type
bool
- Description
Whether to use the low frequency algorithm.
ResponseRestartInfo%nBand
- Type
int
- Description
Number of bands.
ResponseRestartInfo%nBas
- Type
int
- Description
Number of basis functions.
ResponseRestartInfo%nFreq
- Type
int
- Description
Number of frequencies.
ResponseRestartInfo%nFul
- Type
int
- Description
Number of fully occupied bands.
ResponseRestartInfo%nOcc
- Type
int
- Description
Number of bands with an occupation > 0.
ResponseRestartInfo%nPar
- Type
int
- Description
Number of partially occupied bands.
ResponseRestartInfo%nSpin
- Type
int
- Description
Number of spin components.
- Possible values
[1, 2]
ResponseRestartInfo%nVir
- Type
int
- Description
Number of virtual (unoccupied) bands.
- RPA energies
Section content: ?
RPA energies%Direct RPA correlation
- Type
float
- Description
?
RPA energies%GM Delta P correlation
- Type
float_array
- Description
?
RPA energies%RPA correlation
- Type
float
- Description
?
RPA energies%RPA exchange
- Type
float
- Description
?
RPA energies%RPA xc
- Type
float_array
- Description
?
RPA energies%SOS-MP2 correlation
- Type
float
- Description
?
RPA energies%SOX
- Type
float
- Description
?
- Scalar Atomic Properties
Section content: Scalar numbers per atom.
Scalar Atomic Properties%*
- Type
float_array
- Description
.
- Shape
[Molecule%nAtoms]
Scalar Atomic Properties%Number of properties
- Type
int
- Description
Number of properties.
Scalar Atomic Properties%Property names
- Type
lchar_string_array
- Description
names of the properties.
- Shape
[Number of properties]
- SCCLogger
Section content: Information on the progress of the SCF procedure.
SCCLogger%coefficients(#)
- Type
float_array
- Description
?
SCCLogger%Converged
- Type
bool
- Description
?
SCCLogger%Criterion
- Type
float
- Description
?
SCCLogger%currentEntryOpen
- Type
bool
- Description
Information might be incomplete when this is True.
SCCLogger%error(#{cycle})
- Type
float
- Description
Self Consistent error in the density.
SCCLogger%ItemName(#)
- Type
string
- Description
Allowed names per cycle in this section.
- Possible values
[‘mix’, ‘error’, ‘nvctr’, ‘method’, ‘nVectors’, ‘iterationNumbers’, ‘coefficients’]
SCCLogger%iterationNumbers(#)
- Type
int_array
- Description
?
SCCLogger%LastError
- Type
float
- Description
?
SCCLogger%method(#{cycle})
- Type
string
- Description
A letter indicating which algorithm was used. m: mixing, d: diis.
SCCLogger%mix(#{cycle})
- Type
float
- Description
Mixing parameter used.
SCCLogger%nEntries
- Type
int
- Description
Number of SCF cycles done.
SCCLogger%nFailedSCF
- Type
int
- Description
?
SCCLogger%nIterations
- Type
int
- Description
?
SCCLogger%nIterationsGlobal
- Type
int
- Description
?
SCCLogger%nSCF
- Type
int
- Description
?
SCCLogger%nvctr(#{cycle})
- Type
int
- Description
Number of older densities used to guess the next density.
SCCLogger%nVectors(#)
- Type
int
- Description
?
- scf
Section content: Information about the self consistent procedure. Mostly outdated.
scf%degenerate
- Type
bool
- Description
Degenerate option to make weights for degenerate bands equal.
scf%parmin
- Type
float
- Description
Minimum for the mixing parameter.
scf%parmix
- Type
float
- Description
Mixing parameter.
scf%scfrtx
- Type
float
- Description
.
- Symmetry
Section content: Info regarding the symmetry of the system.
Symmetry%iatopr
- Type
int_array
- Description
Each operator maps an atom to another atom: jAtom=iatopr(iAtom,iOper).
- Shape
[Molecule%nAtoms, Nr. of operators]
Symmetry%Inverse Operator Index
- Type
int_array
- Description
Which operator is the inverse operator?
- Shape
[Nr. of operators]
Symmetry%lxsum
- Type
int
- Description
If lmax is the max l value occurring this is sum_l^lmax (2*l+1)**2: the total nr. of spherical harmonics with l smaller or equal than lmax.
Symmetry%Nr. of operators
- Type
int
- Description
The number of symmetry operations.
Symmetry%Nr. of operators (k-space)
- Type
int
- Description
The number of symmetry operations.
Symmetry%operatorAtomShift
- Type
float_array
- Description
Each operator can move an atom to another cell. Will be a lattice translation.
- Shape
[3, Molecule%nAtoms, Nr. of operators]
Symmetry%Operators
- Type
float_array
- Description
The point group part of the space group operators.
- Shape
[3, 3, Nr. of operators]
Symmetry%Operators (k-space)
- Type
float_array
- Description
The symmetry operators in reciprocal space.
- Shape
[:, :, Nr. of operators (k-space)]
Symmetry%oprzlm
- Type
float_array
- Description
Zlm representation of the operators. An operator working on l,m, makes it into a linear combi of the same l.
- Shape
[lxsum, Nr. of operators]
Symmetry%Translations
- Type
float_array
- Description
The translation part of the space group operators (partial fractional lattice displacements).
- Shape
[3, Nr. of operators]
- SystType
Section content: Basis set and other aspects of the calculation.
SystType%ioptxc
- Type
int
- Description
Obscure XC option. 0: x-alpha, 1: vosko-wilk-nusair, 2: vosko-wilk-nusair + stoll correction.
SystType%lcorex
- Type
int
- Description
Maximum l-value for frozen core functions.
SystType%lfitx
- Type
int
- Description
Maximum l-value for STO fit functions (if any).
SystType%lvalx
- Type
int
- Description
Maximum l-value for valence functions.
SystType%lxsum
- Type
int
- Description
Space required to describe mapping of Zlm’s under a symmetry operation. The maximum l is max(lcorex,lfitx,lvalx).
SystType%nband
- Type
int
- Description
Number of bands to be stored or printed. Smaller or equal to nbas.
SystType%nbas
- Type
int
- Description
Number of (valence) basis functions.
SystType%ncores
- Type
int
- Description
Number of frozen core functions.
SystType%ncorex
- Type
int
- Description
Obsolete, not used. Maximum nr. of radial core functions per type.
SystType%ncorez
- Type
int
- Description
Number of slater type core functions (obsolete, not used).
SystType%nfitt
- Type
int
- Description
Number of STO fit functions.
SystType%nfitx
- Type
int
- Description
Maximum number of radial STO fit functions per type.
SystType%nfrag
- Type
int
- Description
Number of fragments to be used for the calculation.
SystType%ngross
- Type
int
- Description
Number of user requested gross populations to print.
SystType%noverl
- Type
int
- Description
Number of user requested overlap populations to print.
SystType%nspin
- Type
int
- Description
Number of spin components for the eigenvectors. 1) Spin restricted, 2) Spin unrestricted: eigenvectors can be symmetry labeled up or down.
- Possible values
[1, 2]
SystType%nspino
- Type
int
- Description
Number of spin components for the basis set. 1) Scalar or non relativistic, 2) Spin orbit. With nspino=2 nspin=1, as eigenvectors do not have a up or down symmetry label. The density has max(nspin,nspin) components. In case of noncollinear magnetization it even is a 2x2 complex Hermitian matrix.
- Possible values
[1, 2]
SystType%nsymft
- Type
int
- Description
Number of symmetric STO fit function combinations.
SystType%nvalx
- Type
int
- Description
Maximum number of radial valence functions per type.
SystType%qelec
- Type
float
- Description
The number of valence electrons (not including a nett charge of the system).
SystType%Serializer::type
- Type
string_fixed_length
- Description
Information for the Serializer code.
SystType%vsplit
- Type
float
- Description
Add vsplit to the spin up potential at the first SCF cycle to break the initial exact spin symmetry.
SystType%xcpar
- Type
float
- Description
x-alpha parameter.
SystType%zora
- Type
bool
- Description
Whether to use the relativistic ZORA approximation (zora=yes) or the nonrelativistic one (zora=no).
- 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]
- TmpGrad
Section content: Energy gradient information in the band internal logic: rotation and atom reordering.
TmpGrad%energy
- Type
float
- Description
Energy.
TmpGrad%gradients
- Type
float_array
- Description
Energy gradients according to the band internal logic: rotated to standard frame and atom reordering. If not calculated it has zero length.
- UnitCell(real space)
Section content: Information on the Wigner-Seitz cell.
UnitCell(real space)%boundaries
- Type
float_array
- Description
Normal vectors for the boundaries.
- Shape
[ndim, nboundaries]
UnitCell(real space)%distances
- Type
float_array
- Description
Dista