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make allocation of large arrays czmat_in/out conditional #589

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Merged
JeromeCCP9 merged 1 commit into from
Feb 4, 2026
+23 −19
Merged

make allocation of large arrays czmat_in/out conditional #589

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42 changes: 23 additions & 19 deletions src/disentangle.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -2490,16 +2490,18 @@ subroutine dis_extract(dis_control, kmesh_info, sitesym, print_output, dis_manif
call set_error_alloc(error, 'Error allocating wkomegai1 in dis_extract', comm)
return
endif
allocate (czmat_in(num_bands, num_bands, num_kpts), stat=ierr)
if (ierr /= 0) then
call set_error_alloc(error, 'Error allocating czmat_in in dis_extract', comm)
return
endif
allocate (czmat_out(num_bands, num_bands, num_kpts), stat=ierr)
if (ierr /= 0) then
call set_error_alloc(error, 'Error allocating czmat_out in dis_extract', comm)
return
endif
if (lsitesymmetry) then !we only need these large arrays for the symmetry code
allocate (czmat_in(num_bands, num_bands, num_kpts), stat=ierr)
if (ierr /= 0) then
call set_error_alloc(error, 'Error allocating czmat_in in dis_extract', comm)
return
endif
allocate (czmat_out(num_bands, num_bands, num_kpts), stat=ierr)
if (ierr /= 0) then
call set_error_alloc(error, 'Error allocating czmat_out in dis_extract', comm)
return
endif
end if
allocate (history(dis_control%conv_window), stat=ierr)
if (ierr /= 0) then
call set_error_alloc(error, 'Error allocating history in dis_extract', comm)
Expand Down Expand Up @@ -2934,15 +2936,17 @@ subroutine dis_extract(dis_control, kmesh_info, sitesym, print_output, dis_manif
enddo
! [BIG ITERATION LOOP (iter)]

deallocate (czmat_out, stat=ierr)
if (ierr /= 0) then
call set_error_dealloc(error, 'Error deallocating czmat_out in dis_extract', comm)
return
endif
deallocate (czmat_in, stat=ierr)
if (ierr /= 0) then
call set_error_dealloc(error, 'Error deallocating czmat_in in dis_extract', comm)
return
if (lsitesymmetry) then
deallocate (czmat_out, stat=ierr)
if (ierr /= 0) then
call set_error_dealloc(error, 'Error deallocating czmat_out in dis_extract', comm)
return
endif
deallocate (czmat_in, stat=ierr)
if (ierr /= 0) then
call set_error_dealloc(error, 'Error deallocating czmat_in in dis_extract', comm)
return
endif
endif
deallocate (czmat_out_loc, stat=ierr)
if (ierr /= 0) then
Expand Down
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