1. 11 Jan, 2019 6 commits
  2. 10 Jan, 2019 3 commits
    • giannozz's avatar
      Fixes for UPF "amendment": line length extended to 1024, filename · fbe50015
      giannozz authored
      of temporary file containing amended pseudopotential corrected
      fbe50015
    • 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
    • Samuel Poncé's avatar
      Merge branch 'develop' into 'develop' · f5e656d6
      Samuel Poncé authored
      Cumulant spectral functions and indirect absorption
      
      See merge request !246
      f5e656d6
  3. 09 Jan, 2019 2 commits
  4. 06 Jan, 2019 1 commit
  5. 05 Jan, 2019 2 commits
  6. 03 Jan, 2019 4 commits
  7. 31 Dec, 2018 3 commits
    • giannozz's avatar
      Merge branch 'upfclean' into 'develop' · af8e2618
      giannozz authored
      Pseudopotential cleanup
      
      See merge request !243
      af8e2618
    • giannozz's avatar
      More minor cleaning of pseudopotential reading · 8870d4ff
      giannozz authored
      8870d4ff
    • 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
  8. 29 Dec, 2018 2 commits
    • giannozz's avatar
      Merge branch 'master' into 'develop' · 77b6d96a
      giannozz authored
      Removal of unneeded stuff from examples
      
      See merge request !240
      77b6d96a
    • giannozz's avatar
      Cleanup of routines rewading pseudopotentials: · d5082b01
      giannozz authored
      - upf%tcoulombp is properly set by all routines reading PP in any format.
      Previously its value was overridden by a bad initialization (apparently
      without consequences: Fourier transforms were computed numerically instead
      of analytically as they should, but the difference is not noticeable)
      - same for upf%is_gth, which is never read but it is convenient to have it
      set while reading
      - the dft value is set in a single place, outside the routines reading PP
      (removes an illogical dependency)
      - additional upf initialization needed in some cases is clearer and better
      documented (previousy it was confusing and documentation was misleading)
      d5082b01
  9. 28 Dec, 2018 1 commit
  10. 21 Dec, 2018 3 commits
  11. 20 Dec, 2018 3 commits
  12. 17 Dec, 2018 4 commits
  13. 15 Dec, 2018 4 commits
  14. 14 Dec, 2018 2 commits