• 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
loadkmesh.f90 17.8 KB