Fix kkrflex writeout bug (nofgij size assigned too small)

source/KKRhost/ALL_SOURCE_FILES/gfshells.f90

@@ -37,6 +37,7 @@ subroutine gfshells(icc, natomimp, nsh1, nsh2, ijtabsym, ijtabsh, ijtabcalc, &
   integer :: nb, i, j, pos, ii, io, ns, in, ndim, nsize, ihost, ierr
   character (len=9) :: str9
   logical :: lsurf, opt
+  integer :: nofgij_with_diag
   ! ..
   ! .. External subroutines
   external :: impcheck, impcoefs, shellgen2k, opt
@@ -172,6 +173,7 @@ subroutine gfshells(icc, natomimp, nsh1, nsh2, ijtabsym, ijtabsh, ijtabcalc, &
     ! avoid considering again the diagonal elements
 
     nofgij = 0
+    nofgij_with_diag = 0
     do i = 1, natomimp
       nb = (i-1)*natomimp
       do j = 1, natomimp
@@ -189,6 +191,10 @@ subroutine gfshells(icc, natomimp, nsh1, nsh2, ijtabsym, ijtabsh, ijtabcalc, &
             jofgij(nofgij) = j
             ijtabcalc(nb+j) = 1
           end if
+          ! increment counter that includes diagonal elements
+          if ((atomimp(j)>=0)) then
+            nofgij_with_diag = nofgij_with_diag + 1
+          end if
         end do
       end if
     end do
@@ -199,6 +205,10 @@ subroutine gfshells(icc, natomimp, nsh1, nsh2, ijtabsym, ijtabsh, ijtabcalc, &
     jofgij, nsymat, rsymat, isymindex, rotname, nshell, ratom(1,1), nsh1, &
     nsh2, ish, jsh, ijtabsym, ijtabsh, ijtabcalc, 2, nsheld)
 
+  ! after shells have been created reset nofgij to nofgij_with_diag.
+  ! Otherwise a segmentation fault occurs in kkrflex (in rotgll: ijtabsh etc too small)
+  nofgij = nofgij_with_diag
+
   ! **********************************************************************
 
   ! --> now write out the impurity.coefs file for the impurity calculation

source/KKRhost/ALL_SOURCE_FILES/last_version_number

-v2.3-143-g70abfd2
+v2.3-144-gf97cac3

source/KKRhost/ALL_SOURCE_FILES/main1b.F90

@@ -352,6 +352,9 @@ contains
          end if
 
          if ( ( OPT('KKRFLEX ') ) ) then
+            !! Green functions has (lmmaxd*natomimp)**2 double complex (i.e. factor '4') values
+            !RECLENGTH = WLENGTH*4*NATOMIMP*LMMAXD*NATOMIMP*LMMAXD
+            !at the moment kkrflex_green file is only written with single precision (factor'2')
             RECLENGTH = WLENGTH*2*NATOMIMP*LMMAXD*NATOMIMP*LMMAXD
             ! sometimes (lmax=2) the record length might be too small to store the parameters, then reclength needs to be bigger
             if(RECLENGTH<8*IELAST+6) then

source/KKRhost/ALL_SOURCE_FILES/rotgll.F90

@@ -22,7 +22,7 @@ SUBROUTINE rotgll(gmatll,natomimp,ijtabsym,ijtabsh,  &
 ! *                                                                    *
 ! **********************************************************************
 use mod_mympi, only: myrank, master
-      Use mod_datatypes, Only: dp
+Use mod_datatypes, Only: dp, sp
 
 IMPLICIT NONE
 !     ..
@@ -106,7 +106,6 @@ END DO
 !***********************************************************************
 
 !     visualise Gij
-
 IF ( test('Gmatij  ') ) THEN
   WRITE (1337,'(/,4X,70("+"),/,4X,A,I4)')  &
       'cluster G_ij matrices for i,j = 1,',natomimp
@@ -175,7 +174,9 @@ IF ( igf /= 0 ) THEN
 #else
     irec = icall
 #endif
-  WRITE(888,REC=irec) gclust
+  ! force single precision complex writeout to minimize file size etc.
+  ! maybe this can be removed in the future
+  WRITE(888,REC=irec) cmplx(gclust, kind=sp)
   IF ( ( opt('GPLAIN  ') ) ) THEN
     WRITE(8888,'(50000E25.16)') gclust
   endif