From 9a4f1e3a5bb32e163c341d41fa720ada76b6cb9a Mon Sep 17 00:00:00 2001 From: Hyungjun Lee Date: Wed, 28 Mar 2018 13:57:07 +0200 Subject: [PATCH] Add files via upload fix a bug when precond=.true. --- src/wannierise.F90 | 11 +++++------ 1 file changed, 5 insertions(+), 6 deletions(-) diff --git a/src/wannierise.F90 b/src/wannierise.F90 index 80374de75..6da67767f 100644 --- a/src/wannierise.F90 +++ b/src/wannierise.F90 @@ -177,8 +177,8 @@ subroutine wann_main ! sub vars passed into other subs allocate( csheet (num_wann, nntot, num_kpts), stat=ierr ) if (ierr/=0) call io_error('Error in allocating csheet in wann_main') -! allocate( cdodq (num_wann, num_wann, num_kpts),stat=ierr ) -! if (ierr/=0) call io_error('Error in allocating cdodq in wann_main') + allocate( cdodq (num_wann, num_wann, num_kpts),stat=ierr ) + if (ierr/=0) call io_error('Error in allocating cdodq in wann_main') allocate( sheet (num_wann, nntot, num_kpts), stat=ierr ) if (ierr/=0) call io_error('Error in allocating sheet in wann_main') allocate( rave (3, num_wann), stat=ierr ) @@ -211,8 +211,7 @@ subroutine wann_main end if end if -! csheet=cmplx_1;cdodq=cmplx_0 - csheet=cmplx_1 + csheet=cmplx_1;cdodq=cmplx_0 sheet=0.0_dp;rave=0.0_dp;r2ave=0.0_dp;rave2=0.0_dp;rguide=0.0_dp ! sub vars not passed into other subs @@ -672,8 +671,8 @@ subroutine wann_main if (ierr/=0) call io_error('Error in deallocating rave in wann_main') deallocate(sheet,stat=ierr) if (ierr/=0) call io_error('Error in deallocating sheet in wann_main') -! deallocate(cdodq,stat=ierr) -! if (ierr/=0) call io_error('Error in deallocating cdodq in wann_main') + deallocate(cdodq,stat=ierr) + if (ierr/=0) call io_error('Error in deallocating cdodq in wann_main') deallocate(csheet,stat=ierr) if (ierr/=0) call io_error('Error in deallocating csheet in wann_main')