Write G_LL'(k,E) to npy files

Works only for the Chebychev solver and for this combination of inputs:

<use_chebychev_solver>=  T # requires Chebychev solver
<calc_gmat_lm_full>= T     # activates computation of the full Gmat
<gflle_to_npy>=  T         # switch from writing a fortran file (gflle) to numpy npy files for each atom and energy
<use_qdos>=  T             # optional, use qvecs from qdos mode for k-points

This version is still experimental.

cmake/source_list_KKRhost.txt

@@ -389,6 +389,7 @@ add_library(lib_kkrhost STATIC
     source/KKRhost/wrmoms.f90
     source/KKRhost/wunfiles.F90
     source/KKRhost/ylag.f90
+    source/KKRhost/write_gflle_npy.f90
 )
 # disable cmake auto add of 'lib' prefix to .so file
 SET_TARGET_PROPERTIES(lib_kkrhost PROPERTIES PREFIX "")

source/KKRhost/rhovalnew.F90

@@ -41,7 +41,7 @@ contains
     use :: mod_save_wavefun, only: t_wavefunctions, read_wavefunc
     use :: mod_runoptions, only: calc_exchange_couplings, calc_gmat_lm_full, disable_tmat_sratrick, fix_nonco_angles, &
                                  use_qdos, write_complex_qdos, write_pkkr_operators, write_DOS_lm, set_cheby_nospeedup, &
-                                 decouple_spins_cheby, disable_print_serialnumber
+                                 decouple_spins_cheby, disable_print_serialnumber, gflle_to_npy
     use :: mod_version_info, only: version_print_header
     use :: global_variables, only: lmmaxd, iemxd, ncleb, lmxspd, irmd, ntotd, nrmaxd, lmpotd, nspotd, nfund, korbit, mmaxd, nspind, angles_cutoff
     use :: mod_constants, only: czero, cvlight, cone, pi, ci
@@ -62,6 +62,7 @@ contains
     use :: mod_wunfiles, only: t_params
     use :: mod_bfield, only: add_bfield
     use :: mod_torque, only: calc_torque
+    use mod_write_gflle, only: write_gflle_to_npy
 
     implicit none
 
@@ -400,7 +401,7 @@ contains
 #else
     i1_myrank = i1                 ! lmlm-dos ruess
 #endif
-    if ((calc_gmat_lm_full) .and. (i1_myrank==1)) then ! lmlm-dos ruess
+    if ((calc_gmat_lm_full) .and. (i1_myrank==1) .and..not.gflle_to_npy) then ! lmlm-dos ruess
       lrecgflle = nspin*(1+korbit)*lmmaxd*lmmaxd*ielast*nqdos ! lmlm-dos ruess
       open (91, access='direct', recl=lrecgflle, file='gflle' & ! lmlm-dos ruess
         , form='unformatted', status='replace', err=110, iostat=ierr) ! lmlm-dos ruess
@@ -984,7 +985,11 @@ contains
         if (t_inc%i_write>0) then  ! lmlm-dos
           write (1337, *) 'gflle:', shape(gflle), shape(gflle_part), lrecgflle ! lmlm-dos
         end if                     ! lmlm-dos
-        write (91, rec=i1) gflle   ! lmlm-dos
+        if (gflle_to_npy) then
+          call write_gflle_to_npy(lmmaxd, ielast, nqdos, i1, gflle)
+        else
+          write (91, rec=i1) gflle   ! lmlm-dos
+        end if
       end if                       ! lmlm-dos
 
       allocate (rhotemp(irmdnew,lmpotd), stat=i_stat)

source/common/runoptions.F90

@@ -25,6 +25,7 @@ module mod_runoptions
   logical :: calc_exchange_couplings = .false.         !!calculate magnetic exchange coupling parameters (former: 'XCPL')
   logical :: calc_exchange_couplings_energy = .false.  !!write energy-resolved Jij-files also if npol/=0 (former: 'Jijenerg')
   logical :: calc_gmat_lm_full = .false.               !!calculate all lm-lm components of systems greens function and store to file `gflle` (former: 'lmlm-dos')
+  logical :: gflle_to_npy = .false.                    !!write gflle file to npy instead of to gflle file (contains G(k,e)LL'
   logical :: dirac_scale_SpeefOfLight = .false.        !!scale the speed of light for Dirac solver (former: 'CSCALE')
   logical :: disable_charge_neutrality = .false.       !!no charge neutrailty required: leaving Fermi level unaffected (former: 'no-neutr')
   logical :: disable_print_serialnumber = .false.      !!deactivate writing of serial number and version information to files (for backwards compatibility) (former: 'noserial')
@@ -155,6 +156,7 @@ module mod_runoptions
     call set_runoption(write_lloyd_tralpha_file      , '<write_lloyd_tralpha_file>'      , '<wrttral>' )
     call set_runoption(write_lloyd_cdos_file         , '<write_lloyd_cdos_file>'         , '<wrtcdos>' )
     call set_runoption(calc_gmat_lm_full             , '<calc_gmat_lm_full>'             , '<lmlm-dos>')
+    call set_runoption(gflle_to_npy                  , '<gflle_to_npy>')
     call set_runoption(simulate_asa                  , '<simulate_asa>'                  , '<simulasa>')
     call set_runoption(use_readcpa                   , '<use_readcpa>'                   , '<readcpa>' )
     call set_runoption(print_kpoints                 , '<print_kpoints>'                 , '<BZKP>'    )
@@ -694,6 +696,7 @@ module mod_runoptions
     call mpi_bcast(write_lloyd_tralpha_file      , 1, mpi_logical, master, mpi_comm_world, ierr)
     call mpi_bcast(write_lloyd_cdos_file         , 1, mpi_logical, master, mpi_comm_world, ierr)
     call mpi_bcast(calc_gmat_lm_full             , 1, mpi_logical, master, mpi_comm_world, ierr)
+    call mpi_bcast(gflle_to_npy                  , 1, mpi_logical, master, mpi_comm_world, ierr)
     call mpi_bcast(simulate_asa                  , 1, mpi_logical, master, mpi_comm_world, ierr)
     call mpi_bcast(use_readcpa                   , 1, mpi_logical, master, mpi_comm_world, ierr)
     call mpi_bcast(print_kpoints                 , 1, mpi_logical, master, mpi_comm_world, ierr)
@@ -800,6 +803,7 @@ module mod_runoptions
     write(iounit, '(A35,1x,1L,3x,A)') '<calc_exchange_couplings>=', calc_exchange_couplings, "calculate magnetic exchange coupling parameters (former: 'XCPL')"
     write(iounit, '(A35,1x,1L,3x,A)') '<calc_exchange_couplings_energy>=', calc_exchange_couplings_energy, "write energy-resolved Jij-files also if npol/=0 (former: 'Jijenerg')"
     write(iounit, '(A35,1x,1L,3x,A)') '<calc_gmat_lm_full>=', calc_gmat_lm_full, "calculate all lm-lm components of systems greens function and store to file `gflle` (former: 'lmlm-dos')"
+    write(iounit, '(A35,1x,1L,3x,A)') '<gflle_to_npy>=', gflle_to_npy, "Write G_LL'(k,E) to npy files, one file per atom and energy"
     write(iounit, '(A35,1x,1L,3x,A)') '<dirac_scale_SpeefOfLight>=', dirac_scale_SpeefOfLight, "scale the speed of light for Dirac solver (former: 'CSCALE')"
     write(iounit, '(A35,1x,1L,3x,A)') '<disable_charge_neutrality>=', disable_charge_neutrality, "no charge neutrailty required: leaving Fermi level unaffected (former: 'no-neutr')"
     write(iounit, '(A35,1x,1L,3x,A)') '<disable_print_serialnumber>=', disable_print_serialnumber, "deactivate writing of serial number and version information to files (for backwards compatibility) (former: 'noserial')"