1. 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
  2. 11 Jan, 2019 1 commit
    • Samuel Poncé's avatar
      Debug use_ws ==.true. in para · 7ed42041
      Samuel Poncé authored
      The wannier centers were not properly bcasted from loadumat.
      A test was added to the test-suite to test the new Wigner-Seitz construction
      (epw_base/epw10.in)
      
      Various cleaning.
      7ed42041
  3. 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
  4. 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
  5. 04 May, 2018 1 commit
    • Samuel Poncé's avatar
      Courtesy of R. Margine · 26e25508
      Samuel Poncé authored
      1) Beautification
      2) Added super for "exclude band" feature of Wannier90 inside EPW
      3) Computation of the velocity beyond the local approximation.
      26e25508
  6. 16 Mar, 2018 1 commit
  7. 15 Mar, 2018 1 commit
  8. 22 Nov, 2016 1 commit
  9. 07 Aug, 2016 2 commits
  10. 19 May, 2016 1 commit
  11. 07 Mar, 2016 1 commit