pyprocar.procarunfold package¶
Submodules¶
pyprocar.procarunfold.fatband module¶
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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¶
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class
pyprocar.procarunfold.procar_unfolder.
ProcarUnfolder
(procar, poscar, supercell_matrix, ispin=None)[source]¶ Bases:
object
Methods
plot
unfold
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.
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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 the weight for all the modes.