1. 17 Nov, 2018 1 commit
  2. 29 Oct, 2018 1 commit
  3. 17 Oct, 2018 4 commits
  4. 16 Oct, 2018 2 commits
    • Samuel Poncé's avatar
      Debug for serial case. · f5ff40b4
      Samuel Poncé authored
      IBTE must be compiled with MPI.
      f5ff40b4
    • Samuel Poncé's avatar
      Cleaning and optimization in EPW · dd817a57
      Samuel Poncé authored
      1) Complete re-writing of the IBTE (at least an order of magnitude faster).
      2) Supporting both k-point symmetry and no-symmetry
      3) Creating of a few new modules
      4) Addition of a epw_mob_ibte_sym for testing the IBTE using k-point symmetry.
      Both epw_mob_ibte_sym and epw_mob_ibte should give the same result but
      epw_mob_ibte_sym is much faster.
      dd817a57
  5. 11 Oct, 2018 4 commits
  6. 24 Sep, 2018 1 commit
  7. 22 Sep, 2018 1 commit
    • Samuel Poncé's avatar
      Debug raised by test-farm · 25ed0d07
      Samuel Poncé authored
      Imposition of the phase (input variable lphase) is crucial to obtain
      consistent results between etf_mem 1 and 2.
      lphase has therefore been added to the input of the epw_polar test.
      25ed0d07
  8. 21 Sep, 2018 1 commit
    • Samuel Poncé's avatar
      New implementation of the WS vectors in EPW · e81850ca
      Samuel Poncé authored
      The new implementation relies on Wannier centers positions and is
      triggered with the input variable "use_ws == .true."
      When false, recover the old behavior.
      No test has been added yet for this.
      
      The update of the epw_polar test epw2 and epw3 is because of the
      removal in EPW of the exponential look-up table which slightly change
      numerical results.
      e81850ca
  9. 17 Sep, 2018 1 commit
  10. 29 Aug, 2018 1 commit
  11. 15 Jul, 2018 1 commit
  12. 01 Jul, 2018 2 commits
    • Samuel Poncé's avatar
      Update of the EPW test-suite following the new WS vectors · 1e16c049
      Samuel Poncé authored
      Also correct some small bugs.
      1e16c049
    • Samuel Poncé's avatar
      Improved robustness of EPW (S. Ponce and C. Verdi) · 73371a59
      Samuel Poncé authored
      Explaintion:
      The Wigner-Seitz construction in EPW was done by constructing a cell
      centred unit cell. This is fine for electronic properties (this is what is done in wannier90).
      However for phonon or electron-phonon properties, one can have issues when the cell
      is tilded for example.
      The proper way is to construct a set of WS vectors centred on pairs of atoms (phonons)
      or atoms (el-ph).
      In the matdyn code, a FT grid is constructed with weigths centred on pairs of atoms
      and zeros everywhere else.
      EPW now reproduced exactly the results of matdyn for the interpolated phonons at a
      lower computation cost. Indeed we minimize the number of zeros by keeping the union
      of values between all the cells.
      In both cases this is very fast anyway but is important for el-ph properties.
      
      A Wigner module was created to deal with this.
      
      In addition, the subroutine cdiagh2 from PHonon/PH/rigid.f90 has been made public to
      avoid code duplication in EPW
      73371a59
  13. 20 Jun, 2018 1 commit
  14. 19 Jun, 2018 1 commit
  15. 17 Jun, 2018 1 commit
  16. 14 Jun, 2018 2 commits
  17. 04 May, 2018 3 commits
  18. 09 Apr, 2018 1 commit
  19. 28 Mar, 2018 2 commits
  20. 27 Mar, 2018 2 commits
  21. 26 Mar, 2018 1 commit
  22. 19 Mar, 2018 1 commit
  23. 16 Mar, 2018 3 commits
  24. 15 Feb, 2018 1 commit
  25. 14 Feb, 2018 1 commit