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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

paulatz 2020-06-13

changed /trunk/D3Q/thermal2/Makefile
added /trunk/D3Q/thermal2/PROGRAM_decompose_d2.f90
added /trunk/D3Q/thermal2/PROGRAM_gruneisen.f90
added /trunk/D3Q/thermal2/PROGRAM_make_wedge.f90
added /trunk/D3Q/thermal2/decompose_d2.f90
changed /trunk/D3Q/thermal2/make.depend
changed /trunk/D3Q/thermal2/makedeps.sh