From acaff05dda90696177a1ce802b9f0213a3957acb Mon Sep 17 00:00:00 2001 From: timrov Date: Sun, 26 Jun 2016 17:34:04 +0000 Subject: [PATCH] 1) make.sys is replaced by make.inc in TDDFPT/Examples 2) Fixed a bug in the case TDDFPT + hybrids + k points related to the fact that the so-called array "revc_int_c" was not allocated (this option is disabled, because it has not been tested thoroughly yet, but we keep it functional) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12543 c92efa57-630b-4861-b058-cf58834340f0 --- TDDFPT/Examples/{make.sys => make.inc} | 0 TDDFPT/src/lr_exx_kernel.f90 | 13 +++++++------ 2 files changed, 7 insertions(+), 6 deletions(-) rename TDDFPT/Examples/{make.sys => make.inc} (100%) diff --git a/TDDFPT/Examples/make.sys b/TDDFPT/Examples/make.inc similarity index 100% rename from TDDFPT/Examples/make.sys rename to TDDFPT/Examples/make.inc diff --git a/TDDFPT/src/lr_exx_kernel.f90 b/TDDFPT/src/lr_exx_kernel.f90 index e9fea6760..a255bb929 100644 --- a/TDDFPT/src/lr_exx_kernel.f90 +++ b/TDDFPT/src/lr_exx_kernel.f90 @@ -73,19 +73,20 @@ SUBROUTINE lr_exx_alloc() nrxxs= exx_fft%dfftt%nnr ELSE nrxxs= dffts%nnr - END IF + ENDIF ! ALLOCATE (vhart(nrxxs,nspin)) ALLOCATE (pseudo_dens_c(nrxxs)) - ALLOCATE (revc_int(nrxxs,nbnd)) - ! ALLOCATE (red_revc0(nrxxs,nbnd,nkqs)) red_revc0 = (0.0_dp, 0.0_dp) ! - IF ( .NOT. gamma_only ) THEN + IF (gamma_only) THEN + ALLOCATE (revc_int(nrxxs,nbnd)) + ELSE + ALLOCATE(revc_int_c(nrxxs,nbnd,nks)) ALLOCATE(k2q(nks)) k2q=0 - END IF + ENDIF ! END SUBROUTINE lr_exx_alloc ! @@ -95,7 +96,7 @@ SUBROUTINE lr_exx_dealloc() DEALLOCATE(pseudo_dens_c, vhart, red_revc0) ! - IF(gamma_only) THEN + IF (gamma_only) THEN DEALLOCATE(revc_int) ELSE DEALLOCATE(revc_int_c, k2q)