scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

- removing redundant code 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13750 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
ccavazzoni 2017-08-20 22:25:44 +00:00
parent fe2ab9e224
commit 7da6d7ebea
1 changed files with 3 additions and 23 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

26
CPV/src/vol_clu.f90
View File

@ -37,6 +37,7 @@ SUBROUTINE vol_clu(rho_real,rho_g,s_fac,flag)
USE io_global, ONLY: ionode
USE mp, ONLY: mp_bcast, mp_sum
USE mp_bands, ONLY: intra_bgrp_comm
USE fft_rho
implicit none
@ -60,7 +61,7 @@ SUBROUTINE vol_clu(rho_real,rho_g,s_fac,flag)
complex(kind=8) s_fac(ngms,nsp), ci
complex(kind=8) sum_sf, aux, auxx, fact, rho_g(ngm,nspin)
complex(kind=8), allocatable :: psi(:), rhofill(:), rhotmp(:,:)
complex(kind=8), allocatable :: rhofill(:), rhotmp(:,:)
integer ir, ir1, ir2, ir3, is, iss, ia, flag, ierr
integer i, j, k, l, ig, cnt, nmin, nmax, n_at
@ -75,7 +76,6 @@ SUBROUTINE vol_clu(rho_real,rho_g,s_fac,flag)
if (abisur) allocate(dxdyrho(dfftp%nnr))
if (abisur) allocate(dxdzrho(dfftp%nnr))
if (abisur) allocate(dydzrho(dfftp%nnr))
allocate(psi(dfftp%nnr))
call start_clock( 'vol_clu' )
@ -245,27 +245,7 @@ SUBROUTINE vol_clu(rho_real,rho_g,s_fac,flag)
if (abisur) &
& call gradrho(nspin,rhotmp,drho,d2rho,dxdyrho,dxdzrho,dydzrho)
psi = (0.d0,0.d0)
if (nspin.eq.1) then
do ig = 1,ngm
psi(nl(ig)) = rhotmp(ig,1)
psi(nlm(ig))= conjg(rhotmp(ig,1))
end do
call invfft('Dense',psi, dfftp )
do ir = 1,dfftp%nnr
rho_gaus(ir) = real(psi(ir))
end do
else
do ig = 1,ngm
psi(nl(ig)) = rhotmp(ig,1) + ci*rhotmp(ig,2)
psi(nlm(ig))= conjg(rhotmp(ig,1)) + ci*conjg(rhotmp(ig,2))
end do
call invfft('Dense',psi, dfftp )
do ir = 1,dfftp%nnr
rho_gaus(ir) = real(psi(ir))+aimag(psi(ir))
end do
end if
deallocate(psi)
CALL rho_g2r( rhotmp, rho_gaus )
deallocate(rhotmp)
e_j = 0.d0