Merge branch 'k-refactor' into develop

cmake/Files_and_Targets.txt

@@ -37,6 +37,7 @@ include(wannier/CMakeLists.txt)
 include(wannier/uhu/CMakeLists.txt)
 include(forcetheorem/CMakeLists.txt)
 include(rdmft/CMakeLists.txt)
+include(kpoints/CMakeLists.txt)
 
 
 include(tests/tests_old.cmake)
@@ -48,19 +49,19 @@ inpgen/atom_sym.f inpgen/generator.f inpgen/read_record.f inpgen/soc_or_ssdw.f i
 inpgen/bravais_symm.f  inpgen/set_atom_core.f inpgen/spg_gen.f global/triang.f
 inpgen/lapw_input.f  inpgen/struct_input.f inpgen/write_struct.f
 io/calculator.f global/ss_sym.f global/soc_sym.f math/inv3.f  io/rw_symfile.f
-global/sort.f init/kptgen_hybrid.f init/od_kptsgen.f init/bravais.f init/divi.f init/brzone.f
-init/kptmop.f init/kpttet.f init/bandstr1.F init/ordstar.f init/fulstar.f init/kprep.f
-init/tetcon.f init/kvecon.f init/boxdim.f math/ylm4.f global/radsra.f math/intgr.F global/differ.f math/inwint.f
+global/sort.f kpoints/kptgen_hybrid.f kpoints/od_kptsgen.f kpoints/bravais.f kpoints/divi.f kpoints/brzone.f
+kpoints/kptmop.f kpoints/kpttet.f init/bandstr1.F kpoints/ordstar.f kpoints/fulstar.f kpoints/kprep.f
+kpoints/tetcon.f kpoints/kvecon.f init/boxdim.f math/ylm4.f global/radsra.f math/intgr.F global/differ.f math/inwint.f
  math/outint.f xc-pot/gaunt.f math/grule.f
  )
 
 set(inpgen_F90  ${inpgen_F90} global/constants.f90 io/xsf_io.f90
 eigen/vec_for_lo.f90 eigen/orthoglo.F90 juDFT/usage_data.F90
 global/enpara.f90 global/chkmt.f90 inpgen/inpgen.f90 inpgen/set_inp.f90 inpgen/inpgen_help.f90 io/rw_inp.f90 juDFT/juDFT.F90 global/find_enpara.f90 inpgen/closure.f90
-juDFT/info.F90 juDFT/stop.F90 juDFT/args.F90 juDFT/time.F90 juDFT/init.F90 juDFT/sysinfo.F90 io/w_inpXML.f90 init/julia.f90 global/utility.F90 
-init/compile_descr.F90 init/kpoints.f90 io/xmlOutput.F90 init/brzone2.f90 cdn/slab_dim.f90 cdn/slabgeom.f90 dos/nstm3.f90 cdn/int_21.f90
+juDFT/info.F90 juDFT/stop.F90 juDFT/args.F90 juDFT/time.F90 juDFT/init.F90 juDFT/sysinfo.F90 io/w_inpXML.f90 kpoints/julia.f90 global/utility.F90 
+init/compile_descr.F90 kpoints/kpoints.f90 io/xmlOutput.F90 kpoints/brzone2.f90 cdn/slab_dim.f90 cdn/slabgeom.f90 dos/nstm3.f90 cdn/int_21.f90
 cdn/int_21lo.f90 cdn_mt/rhomt21.f90 cdn_mt/rhonmt21.f90 force/force_a21.F90 force/force_a21_lo.f90 force/force_a21_U.f90 force/force_a12.f90
-eigen/tlmplm_store.F90 init/unfoldBandKPTS.f90)
+eigen/tlmplm_store.F90 kpoints/unfoldBandKPTS.f90)
 
 set(fleur_SRC ${fleur_F90} ${fleur_F77})
 

init/CMakeLists.txt

 set(fleur_F77 ${fleur_F77}
 init/bandstr1.F
 init/boxdim.f
-init/bravais.f
-init/brzone.f
 init/convn_dim.f
-init/divi.f
 init/old_inp/first_glance.f
-init/fulstar.f
 init/gtest.f
 init/ifft235.f
-init/kprep.f
-init/kptgen_hybrid.f
-init/kptmop.f
-init/kpttet.f
-init/kvecon.f
 init/lhcal.f
 init/local_sym.f
 init/mod_symdata.f
 init/od_chisym.f
-init/od_kptsgen.f
-init/ordstar.f
 init/prp_xcfft_box.f
 init/ptsym.f
 init/spg2set.f
 init/spgrot.f
 init/strgn_dim.F
-init/tetcon.f
 )
 set(fleur_F90 ${fleur_F90}
 init/compile_descr.F90
-init/kpoints.f90
-init/apws_dim.f90
+init/old_inp/apws_dim.f90
 init/checks.F90
 init/old_inp/dimen7.F90
 init/old_inp/dimens.F90
 init/efield.f90
-init/gen_bz.F90
 init/gen_map.f90
-init/gkptwgt.f90
 init/old_inp/inped.F90
 init/inpeig.f90
 init/old_inp/inpeig_dim.f90
-init/julia.f90
 init/mapatom.F90
 init/od_mapatom.F90
 init/od_strgn1.f90
@@ -52,10 +36,8 @@ init/setlomap.F90
 init/old_inp/setup.f90
 init/stepf.F90
 init/strgn.f90
-init/brzone2.f90
 init/postprocessInput.F90
 init/initParallelProcesses.F90
 init/old_inp/fleur_init_old.F90
 init/lapw_dim.F90
-init/unfoldBandKPTS.f90
 )

init/postprocessInput.F90

@@ -15,7 +15,6 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts
   USE m_juDFT
   USE m_types
   USE m_constants
-  USE m_julia
   USE m_lapwdim
   USE m_ylm
   USE m_convndim
@@ -35,7 +34,6 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts
   USE m_convn
   USE m_efield
   USE m_od_mapatom
-  USE m_kptgen_hybrid
   USE m_od_kptsgen
   USE m_gen_bz
   USE m_nocoInputCheck

juDFT/init.F90

@@ -61,6 +61,9 @@
       WRITE(*,*) "Please check and report if you believe you found a bug"
       CALL writetimes()
       CALL PRINT_memory_info()
+#ifdef CPP_MPI
+      CALL MPI_ABORT(MPI_COMM_WORLD,error,ierr)
+#endif      
       STOP "Signal"
       intel_signal_handler=0
       END FUNCTION intel_signal_handler

juDFT/stop.F90

@@ -176,6 +176,7 @@ CONTAINS
           CALL endXMLOutput()
        END IF
     END IF
+    IF (TRIM(message)=="") STOP ! simple stop if no end message is given
     WRITE(0,*)
     WRITE(0,*) "*****************************************"
     WRITE(0,*) "Run finished successfully"

kpoints/CMakeLists.txt

+set(fleur_F77 ${fleur_F77}
+kpoints/bravais.f
+kpoints/brzone.f
+kpoints/divi.f
+kpoints/fulstar.f
+kpoints/kprep.f
+kpoints/kptgen_hybrid.f
+kpoints/kptmop.f
+kpoints/kpttet.f
+kpoints/kvecon.f
+kpoints/od_kptsgen.f
+kpoints/ordstar.f
+kpoints/tetcon.f
+)
+
+set(fleur_F90 ${fleur_F90}
+kpoints/gkptwgt.f90
+kpoints/julia.f90
+kpoints/kpoints.f90
+kpoints/unfoldBandKPTS.f90
+kpoints/gen_bz.F90
+kpoints/brzone2.f90
+)