1. 29 Mar, 2019 1 commit
  2. 25 Mar, 2019 1 commit
    • Samuel Poncé's avatar
      Various fixes · f48860d1
      Samuel Poncé authored
      - Debug dfnk bug (only affect ibte not SERTA).
      - Take eig wrt to Fermi level
      - Missing spin factors
      - Update mobility benchmark (values almost the same but population much closer to 0 as it should be).
      f48860d1
  3. 13 Mar, 2019 1 commit
  4. 05 Mar, 2019 1 commit
  5. 01 Mar, 2019 1 commit
  6. 27 Feb, 2019 1 commit
    • Samuel Poncé's avatar
      Align EPW with Wannier v 3.0.0 · 0c470ac0
      Samuel Poncé authored
      Also changed EPW version number from 5.0 to 5.1
      Add new tests to test vme velocity with the bvec from Wannier (2 new tests).
      Remove not needed call to dvanqq2 in epw.f90
      0c470ac0
  7. 07 Feb, 2019 3 commits
    • giannozz's avatar
      Some confusion with dependencies · 1f79f1f6
      giannozz authored
      1f79f1f6
    • giannozz's avatar
      Initialization of "ortho" (or "diag") group taken out from mp_startup routine.... · cebb7c17
      giannozz authored
      Initialization of "ortho" (or "diag") group taken out from mp_startup routine. The reasons for this are
      - to avoid unneeded dependencies: currently each and every code that initializes mpi depends upon LAXlib,
        including those that never diagonalize a matrix (e.g., ld1.x). This is completely ridiculous.
      - to be free to choose the parallelization of linear algebra after data is read and metabolized.
        It used to be done like that some time ago, by the way.
      IMPORTANT NOTICE: all codes that use parallelization of linear algebra MUST explicitly call mp_start_diag.
      Currently this is done by: cp.x, pw.x, neb.x, ph.x, projwfc.x. All other codes cannot currently use linear
      algebra parallelization (linear algebra will run on 1 processor).
      cebb7c17
    • giannozz's avatar
      Minor documentation and make.depend updates · e0a1dc0c
      giannozz authored
      e0a1dc0c
  8. 04 Feb, 2019 2 commits
  9. 01 Feb, 2019 1 commit
  10. 31 Jan, 2019 1 commit
  11. 27 Jan, 2019 1 commit
  12. 24 Jan, 2019 1 commit
  13. 22 Jan, 2019 1 commit
  14. 21 Jan, 2019 1 commit
  15. 18 Jan, 2019 2 commits
  16. 17 Jan, 2019 1 commit
    • Samuel Poncé's avatar
      USPP support for EPW · 818d55e4
      Samuel Poncé authored
      Ultrasoft support for EPW + various cleaning.
      Addition of a new uspp test.
      
      - Roxana Margine and Samuel Ponce
      818d55e4
  17. 16 Jan, 2019 1 commit
  18. 14 Jan, 2019 1 commit
  19. 11 Jan, 2019 3 commits
  20. 10 Jan, 2019 1 commit
    • Samuel Poncé's avatar
      Various updates · bbb38902
      Samuel Poncé authored
      Replaced QPeig_read with iuqpeig in io_epw.f90, elphon_shuffle_wrap.f90, pw2wan2epw.f90
      
      Updated alignments and format  in epw.f90, epw_readin.f90, loadkmesh.f90, loadumat.f90,  kfold.f90
      
      allocate_epwq.f90
      -----------------------------------------
      1) - Updated based on PHonon/PH/allocate_phq.f90
      
      2) - dpqq and dpqq_so should be allocated if [okvan .and. (epsil .or. zue .or. l_head)]
      
      2) - Removed int3 and int3_nc allocation from allocate_epwq (they are only used for US)
         - It should be allocated in some place similar to PHonon/PH/phqscf.f90 or PHonon/PH/elphon.f90?
      
      3) - Moved allocation of nbnd_occ(nks) to epw_setup.f90 as in PHonon/PH/phq_setup.f90
      
      4) - Moved allocation of transp_temp(nstemp) to epw_setup.f90
      =========================================
      
      epw_setup.f90
      -----------------------------------------
      1) - Updated based on PHonon/PH/phq_setup.f90
      
      2) - Should we remove the lines for lgamma_gamma, alpha_mix, flmixdpot?
         - I commented out these lines for now and the result seams unchanged.
      
      3) - I think we can also remove the lines where npertx is defined.
      =========================================
      
      epw_summary.f90
      -----------------------------------------
      1) - Updated based on PHonon/PH/phq_summary.f90
      
      2) - Updated alignment
      =========================================
      
      openfilepw.f90
      -----------------------------------------
      1) - Updated based on PHonon/PH/openfilq.f90
      
      2) - Should we remove the lines where dvscf file used to be read?
         - These lines are commented out.
      ==========================================
      
      epw_init.f90
      ------------------------------------------
      1) - Updated based PHonon/PH/phq_init.f90
      
      2) - Removed calls to struc_fact, init_vloc, init_us_1 and gk_sort.
         - These subroutines are already called in epw_readin.f90
           through the call to read_file.
      
           CALL read_file (PW/src/read_file_new.f90)
             -> CALL read_xml_file (PW/src/read_file_new.f90)
                  -> CALL struc_fact (PW/src/struc_fact.f90)
                  -> CALL init_vloc (PW/src/init_vloc.f90)
      ==========================================
      
      dvanqq2.f90
      ------------------------------------------
      1) - Updated based on PHonon/PH/dvanqq.f90 and added documentation
      ==========================================
      
      elphon_shuffle_wrap
      ------------------------------------------
      1) - Updated call to createkmap_pw2
         - It seams that xq0 doesn't need to be given in
           createkmap_pw2(xk_all, nkstot, xq0) since
      
           xq0(:) = zero
           CALL createkmap_pw2(xk_all, nkstot, xq0)
      
           and createkmap_pw2 is only called here
      ==========================================
      
      createkmap.f90
      ------------------------------------------
      1) - Updated createkmap_pw2 based on ggen subroutine from Modules/recvec_subs.f90
         - Removed kmap writing in createkmap_pw2 since this is in fact written in createkmap
      
      2) - Added documentation
      
      3) - Removed the check on xk_cryst since this is already done on xk and the two arrays are the same.
      
      refold.f90
      ------------------------------------------
      1) - Added documentation
      
      2) - This subroutine could be moved at the end of createkmap.f90 file
           since it is only called once in createkmap_pw2
      ==========================================
      
      Update made by Roxana Margine.
      bbb38902
  21. 09 Jan, 2019 2 commits
  22. 31 Dec, 2018 1 commit
    • giannozz's avatar
      Pseudopotential cleanup: · a323a89b
      giannozz authored
      - variable oldvan deleted. I think everything should work as before,
        because both Q functions and the Herman-Skillman grid are correctly
        computed in this case as well, but cannot check it. The old Vanderbilt
        format is anyway really old, dating back to 20 years or so.
      - variable newpseudo merged into the upf% structure as upf%is_multiproj.
        I think I have reproduced exactly the previous behaviour but again
        cannot check it. I haven't checked the current logic (or lack thereof)
        of this variable, but a better logic would be to actually check whether
        the PP is multi-projector and in all cases (USPP and PAW as well as NCPP)
      a323a89b
  23. 13 Dec, 2018 1 commit
  24. 03 Dec, 2018 1 commit
  25. 27 Nov, 2018 2 commits
  26. 19 Nov, 2018 1 commit
  27. 17 Nov, 2018 1 commit
  28. 11 Nov, 2018 1 commit
  29. 10 Nov, 2018 2 commits
  30. 08 Nov, 2018 1 commit
  31. 29 Oct, 2018 1 commit