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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
This commit is contained in:
timrov 2016-06-26 17:34:04 +00:00
parent 6bb6baa394
commit acaff05dda
2 changed files with 7 additions and 6 deletions
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0
TDDFPT/Examples/make.sys → TDDFPT/Examples/make.inc
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13
TDDFPT/src/lr_exx_kernel.f90
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@ -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)