d3q Code

Removed dependence on iotk and a few fixes here and there

backup

Subroutine to write d3matrix using fox (reading still to be done)

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