Internal classes

class fireballpy.AtomSystem(*, species, numbers, positions, a1=None, a2=None, a3=None)

Class to contain all the information about the atomic system.

Parameters:

speciesset[str]

Set with the element names entering the computation.

numbersArrayLike[int]

Array with the atomic numbers of each atom.

positionsArrayLike[float]

A natoms x 3 array with the positions of each atom in angstroms.

a1ArrayLike[float] | None, optional

First cell vector coordinates in angstroms.

a2ArrayLike[float] | None, optional

Second cell vector coordinates in angstroms.

a3ArrayLike[float] | None, optional

Third cell vector coordinates in angstroms.

Attributes:

nint

Number of atoms.

speciesset[str]

Set with the element names entering the computation.

numbersNDArray[np.int64]

Array with the atomic numbers of each atom.

positionsNDArray[np.float64]

A natoms x 3 array with the positions of each atom in angstroms.

pbcNDArray[bool]

Array telling whether there are periodic boundary conditions in the x, y or z directions.

cellNDArray[np.float64]

Matrix where each row corresponds to each of the lattice vectors.

icellNDArray[np.float64]

Matrix where each row corresponds to each of the reciprocal lattice vectors.

Methods

set_coords()	Set the coordinate info in the Fortran module.
set_cell()	Set the cell info in the Fortran module.
update_coords(positions)	Update the coordinate info in the Fortran module. This is faster than setting but requires them to be setted before.

set_cell()

Set the cell info in the Fortran module.

set_coords()

Set the coordinate info in the Fortran module.

update_coords(positions)

Update the coordinate info in the Fortran module. This is faster than setting but requires them to be setted before.

Parameters:

positionsArrayLike[float]

A natoms x 3 array with the positions of each atom in angstroms.

class fireballpy.FDataFiles(*, fdata, atomsystem=None, fdata_path=None)

Class to contain needed information about FData files in disk

Parameters:

fdatastr

Name of the FData to be used. See available_fdatas() for a table of available FData. If set to 'custom' then an fdata_path pointing to a local FData folder must be provided. Please note that the first time an FData is used it needs to download all the necessary files.

atomsystemAtomSystem | None, optional

AtomSystem object with the information of the species which intervine in the computation. If None (default) then the whole FData will be loaded. This will add a significant overhead at the exchange of not having to load new species if they are added later.

fdata_pathstr | None, optional

Path to a custom FData. Ignored unless fdata = 'custom'.

Attributes:

namestr

Name of the provided FData.

pathstr

Path to the FData.

Methods

load_fdata()	Set Fortran module variables and load the FData into memory.
get_charges_method()	Return the string with the corresponding optimal charge method. It will raise RuntimeError if the FData is not provided by us.
get_correction()	Returns DFT-D3 correction to be used with Fireball. It will return None if either the FData is not provided by us or no optimal parameters are recorded.

get_charges_method()

Get the optimal charge method for autoconsistency.

Returns:

str

String with the optimal charge method.

Raises:

RuntimeError

If the FData is not provided by us.

get_correction(charges_method)

Gives the options needed to apply DFT-D3 correction.

Parameters:

atomsystemAtomSystem

An AtomSystem class with the information of the atomic numbers, positions and the unit cell.

Returns:

dict

Dictionary with the parameters to create the correction. Empty if no correction is applicable.

load_fdata()

Set Fortran module variables and load the FData into memory.

fireballpy.load_fdata(fdata, fdata_path=None)

Set Fortran module variables and load the whole FData into memory.

class fireballpy.KPoints(*, kpts, atomsystem, gamma=None)

Class to hold the coordinates of the k-points and their weights.

Parameters:

kptsArrayLike[int] | ArrayLike[float] | float

Specify the k-points for a periodic computation. It can be either a set of three Monkhorst-Pack indices, a nkpts x 3 array with the coordinates of the k-points in reciprocal cell units, or a density of k-points in inverse angstroms.

atomsystemAtomSystem

An AtomSystem class with the information of the atomic numbers, positions and the unit cell.

gammabool | None, optional

Should the Gamma ([0, 0, 0]) point be forcefully included (True), forcefully excluded (False) or don’t care whether it is included or not (None, default)

Attributes:

nint

Number of k-points.

kptsNDArray[np.float64]

A nkpts x 3 array with the coordinates of the k-points in reciprocal cell units.

coordsNDArray[np.float64]

A nkpts x 3 array with the coordinates of the k-points in inverse angstroms.

weightsNDArray[np.float64]

Non-normalized weights associated to each k-point.

maplist[int]

Map from each k-point to its representative (when symmetry reduction has been performed).

Methods

set_kpoints()

Set the k-points in the fortran module.

set_kpoints()

Set the k-points in the fortran module.