fplore.files package¶

Submodules¶

fplore.files.band module¶

class fplore.files.band.Band(filepath, run=None)[source]¶

Bases: BandBase, FPLOFile

classmethod apply_symmetry(data, symm_ops, basis=None)[source]¶

Applies the given symmetry operations to the k-space coordinates in data and returns a structured array with fields k and idx.

k is the coordinate of the band data in k-space. ìdx is an index of data, where the band data equivalent to k can be found.

basis is a 3x3 matrix that is used to transform the k-space to a different basis in which the symmetry operations are applied. TODO: apply to operators instead, since typically they are fewer

property data¶: Returns the raw band data plus k-coordinates (if possible)

get_interpolator(data=None, kind=None, bands=None)[source]¶

Returns an interpolator that accepts sampling points of shape (…, 3) and returns energy levels of shape (…, n_e).

If the sampling points span a rectilinear grid in cartesian coords, a rectilinear interpolator is returned. Otherwise, a triangulated interpolator is returned.

property interpolator¶: Default interpolator from Band.get_interpolator()

ksamp_idx_map(ksamp_lattice)[source]¶: dict : ijk k-sample lattice coordinates in basis parallelepiped -> unique idx

load()[source]¶

property padded_symm_data¶

reshape_gridded_data(data='padded_symm', missing_coords_strategy='backfold')[source]¶: Tries to detect if the band data coordinates form a regular, rectangular grid, and returns the band data indexes reshaped to that grid.

static smooth_overlap(arr_e, e=0.0, scale=0.02, axis=2, weights=None)[source]¶

Calculates the Gaussian overlap of the energy levels in arr_e with the Fermi level or desired energy level e. Useful for generating smooth Fermi surface pseudospectra.

Parameters:

arr_e – array containing energy levels of shape (…, n_e)
e – energy level to calculate overlap for (default: 0)
scale – scale of the gaussian (default: 0.02)
axis – extra axis or tuple of axes along which the energy levels are summed (default: -1)
weights – weights for each energy level, should have shape compatible with e_k_3d (default: None)

property symm_data¶: Returns the band data folded back to the first BZ and applies symmetry operations. Returns an index array to reduce memory usage.

property weights¶

class fplore.files.band.BandBase[source]¶

Bases: object

bands_at_energy(e=0.0, tol=0.05)[source]¶: Returns the indices of bands which cross a certain energy level

bands_within(e_lower, e_upper=None)[source]¶: Returns the indices of bands which are within a certain energy range

class fplore.files.band.BandWeights(filepath, run=None)[source]¶

Bases: BandBase, FPLOFile

property data¶

property labels¶

load()[source]¶

property orbitals¶

class fplore.files.band.Hamiltonian(filepath, run=None)[source]¶

Bases: FPLOFile

property RTG¶

property RTG_raw¶

property centering¶

property centering_raw¶

static cluster_diag(Hcluster, n_center, transform_center=None)[source]¶

Return cluster Hamiltonian in symmetry adapted basis, i.e. transforming the basis to make the interaction between the central ion and the ligands as diagonal as possible.

Parameters:

Hcluster – cluster Hamiltonian matrix
n_center – number of orbitals on central ion (has to be first in cluster)
transform_center – if True, allow also for a unitary transformation of the cluster center site True or ‘interaction’: SVD decomposition, interaction diagonal False: polar decomposition, no transformation of center, interaction matrix at least symmetric ‘local’: polar decomposition plus transformation of center site to diagonalize local Hamiltonian

Return Hcluster:

cluster Hamiltonian matrix in symmetry adapted basis

Return U:

unitary transformation matrix

cluster_matrix(loc_center=(0, 0, 0), radius=4.0)[source]¶

Return the Hamiltonian matrix of just the cluster (within radius) around loc_center including all intra-cluster hopping.

Parameters:

loc_center – location of the center of the cluster (element of self.wancenters)
radius – radius of the cluster in Bohr radii (default 4.0)

Return cluster_matrix:

Hamiltonian matrix of hopping within the cluster blocks sorted by cluster_loc key order, intra-block sorted by cluster_idx key order

Return cluster_loc:

cluster definition dictionary mapping cluster locations to corresponding Wannier site index

Return cluster_idx:

Wannier site definition dictionary mapping Wannier site index to contained Wannier orbital indices (self.wannames/self.wancenters)

Return uidx:

inverse of cluster_idx array mapping Wannier orbital indices (self.wannames/self.wancenters) to cluster_idx keys

Note: written assuming atomically centered Wannier functions. No guarantees what the output is otherwise.

property data¶

property data_raw¶

property fullrelativistic¶

property fullrelativistic_raw¶

property have_spin_info¶

property have_spin_info_raw¶

property lattice_vectors¶

property lattice_vectors_raw¶

load()[source]¶

property nspin¶

property nspin_raw¶

property nwan¶

property nwan_raw¶

property symmetry_raw¶

property wancenters¶

property wancenters_raw¶

property wannames¶

property wannames_raw¶

fplore.files.base module¶

class fplore.files.base.FPLOFile(filepath, run=None)[source]¶

Bases: object

classmethod get_file_class(path)[source]¶

is_loaded = False¶

classmethod load(path)[source]¶

load_default = False¶

classmethod open(path, load=False, run=None)[source]¶

registry = {'loaders': {'+band': <class 'fplore.files.band.Band'>, '+band_kp': <class 'fplore.files.band.Band'>, '+error': <class 'fplore.files.misc.Error'>, '+hamdata': <class 'fplore.files.band.Hamiltonian'>, '+points': <class 'fplore.files.misc.Points'>, '+run': <class 'fplore.files.misc.Run'>, '=.dens': <class 'fplore.files.misc.Dens'>, '=.in': <class 'fplore.files.misc.InFile'>, '=.sym': <class 'fplore.files.misc.SymFile'>}, 'loaders_re': OrderedDict([(re.compile('\\+bw(eights(lms)?|sum)(_kp)?(_unfold)?'), <class 'fplore.files.band.BandWeights'>), (re.compile('\\+i?l?n?dos\\..+'), <class 'fplore.files.dos.DOS'>)])}¶