d3q Code

minor edits to the manual

velocity correctly printed in Ry units (instead of funny CMM^-1 bohr^-1 units) and also sorted accordingly to the overlap sort if required. Thanks to David Yang for reporting

wip

wip

wip

Now actually working

Added a few new codes, work in progress :
1. decompose_d2 : decomposes a dynamical matrix over a minimal basis of symmetric dynamical matrices
2. make wedge : reads a mat2R file and computes the irreducible wedge of a 2x2x2 grid of q-points, then compute the basis of symmetric dyamical matrix for each of the points in the wedge. This is just a starting point for a future code
3. gruneisen : should compute gruneisen parameters, but does not even compile at the moment. It is just a WIP

decoompose_d2.f90 computes the symmetric matrix basis at a given q-point, it uses the symmtry information in the global modules of phonon (which is a bit of a bummer) and which must be initialized first. The plan is to adapt it to use the symmetry structure of D3Q/src

bugfix to asr of D2 courtesy of Michele Simoncelli

A few fixes to properly apply LO-TO splitting when doing thermal transport calculation (and more in general, to correctly appl LO-TO sploitting on the grid used to integrate the self energy)

Courtesy of Michele Simoncelli.

Fixed compilation when using recent git QE version, with upflib
Restructured calculation of frequency-dependt properties (selfenergy, spectral weight, dielectric constant) and tentative implementation of IR reflectivity (there is still a 2pi missing, or something and only cubic systems for the moment)