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quantum-espresso
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Hidden dependency of incdrhoscf.f90 on dpsi (passed through a module) is 

made explicit passing it as an argument.
Calling routines modified accordingly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7087 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
degironc 2010-09-14 13:42:51 +00:00
parent 88e1ea34a2
commit 1ec328bfe4
6 changed files with 12 additions and 11 deletions
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12
PH/incdrhoscf.f90
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@ -6,7 +6,7 @@
! or http://www.gnu.org/copyleft/gpl.txt .
!
!-----------------------------------------------------------------------
subroutine incdrhoscf (drhoscf, weight, ik, dbecsum)
subroutine incdrhoscf (drhoscf, weight, ik, dbecsum, dpsi)
!-----------------------------------------------------------------------
!
! This routine computes the change of the charge density due to the
@ -20,27 +20,27 @@ subroutine incdrhoscf (drhoscf, weight, ik, dbecsum)
USE fft_base, ONLY: dffts
USE fft_interfaces, ONLY: invfft
USE gsmooth, ONLY : nrxxs, nls
USE wvfct, ONLY : npw, igk
USE wvfct, ONLY : npw, igk, npwx, nbnd
USE uspp_param,ONLY: nhm
USE wavefunctions_module, ONLY: evc
USE eqv, ONLY : dpsi
USE qpoint, ONLY : npwq, igkq, ikks
USE control_ph, ONLY : nbnd_occ
implicit none
! I/O variables
integer :: ik
! input: the k point
real(DP) :: weight
! input: the weight of the k point
complex(DP) :: dpsi (npwx,nbnd)
! input: the perturbed wfc for the given k point
complex(DP) :: drhoscf (nrxxs), dbecsum (nhm*(nhm+1)/2,nat)
! output: the change of the charge densit
! inp/out: the accumulated dbec
!
!
! here the local variable
!
real(DP) :: wgt
! the effective weight of the k point

2
PH/solve_e.f90
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@ -265,7 +265,7 @@ subroutine solve_e
dbecsum_nc(1,1,1,1,ipol))
ELSE
call incdrhoscf (dvscfout(1,current_spin,ipol), wk(ik), &
ik, dbecsum(1,1,current_spin,ipol))
ik, dbecsum(1,1,current_spin,ipol), dpsi)
ENDIF
enddo ! on polarizations
enddo ! on k points

2
PH/solve_e2.f90
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@ -166,7 +166,7 @@ subroutine solve_e2
!
weight = wk (ik)
call incdrhoscf (dvscfout (1,1,ipol), weight, ik, &
dbecsum (1, 1))
dbecsum (1, 1), dpsi)
enddo ! on perturbations
enddo ! on k points
#ifdef __PARA

2
PH/solve_e_fpol.f90
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@ -286,7 +286,7 @@ subroutine solve_e_fpol ( iw )
! calculates dvscf, sum over k => dvscf_q_ipert
!
call incdrhoscf (dvscfout(1,current_spin,ipol), wk(ik), &
ik, dbecsum(1,1,current_spin,ipol))
ik, dbecsum(1,1,current_spin,ipol), dpsi)
enddo ! on polarizations
enddo ! on k points
#ifdef __PARA

2
PH/solve_linter.f90
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@ -354,7 +354,7 @@ SUBROUTINE solve_linter (irr, imode0, npe, drhoscf)
dbecsum_nc(1,1,1,1,ipert))
ELSE
call incdrhoscf (drhoscf(1,current_spin,ipert), weight, ik, &
dbecsum(1,1,current_spin,ipert))
dbecsum(1,1,current_spin,ipert), dpsi)
END IF
! on perturbations
enddo

3
PH/zstar_eu_us.f90
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@ -99,7 +99,8 @@ subroutine zstar_eu_us
call incdrhoscf_nc (dvscf(1,1,jpol),weight,ik, &
dbecsum_nc(1,1,1,1,jpol))
else
call incdrhoscf (dvscf(1,current_spin,jpol),weight,ik, dbecsum(1,1,current_spin,jpol))
call incdrhoscf (dvscf(1,current_spin,jpol),weight,ik, &
dbecsum(1,1,current_spin,jpol), dpsi)
endif
end do
end do