pyprocar.procarunfold package

Submodules

pyprocar.procarunfold.fatband module

pyprocar.procarunfold.fatband.main()[source]
pyprocar.procarunfold.fatband.plot_band_weight(kslist, ekslist, wkslist=None, efermi=None, shift_efermi=False, yrange=None, output=None, style='alpha', color='blue', axis=None, width=10, fatness=4, xticks=None, cmap=<matplotlib.colors.LinearSegmentedColormap object>, weight_min=-0.1, weight_max=0.6)[source]

pyprocar.procarunfold.procar_unfolder module

class pyprocar.procarunfold.procar_unfolder.ProcarUnfolder(procar, poscar, supercell_matrix, ispin=None)[source]

Bases: object

Methods

plot

unfold

plot(efermi=5.46, ispin=None, ylim=(- 5, 10), ktick=[0, 41, 83, 125, 200], kname=['$\\Gamma$', 'X', 'M', 'R', '$\\Gamma$'], show_band=True, shift_efermi=True, width=4.0, color='blue', axis=None, savetab=None)[source]
unfold(ispin=None)[source]

pyprocar.procarunfold.unfolder module

Phonon unfolding: Reciprocal space method. The method is described in P. B. Allen et al. Phys Rev B 87, 085322 (2013). This method should be also applicable to other bloch waves on discrete grid, eg. electrons wave function in wannier basis set, magnons, etc. Now only phonon istested.

class pyprocar.procarunfold.unfolder.Unfolder(cell, basis, positions, supercell_matrix, eigenvectors, qpoints, tol_r=0.1, compare=None, phase=True)[source]

Bases: object

phonon unfolding class

Methods

get_weight(evec, qpt[, G])

get the weight of a mode which has the wave vector of qpt and eigenvector of evec.

get_weights()

Get the weight for all the modes.

get_weight(evec, qpt, G=None)[source]

get the weight of a mode which has the wave vector of qpt and eigenvector of evec.

W= sum_1^N < evec| T(r_i)exp(-I (K+G) * r_i| evec>, here G=0. T(r_i)exp(-I K r_i)| evec> = evec[indices[i]]

get_weights()[source]

Get the weight for all the modes.

Module contents