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Removed calculation of unused variables, which required an intra-image 

communication I didn't like


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9428 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2012-09-17 14:23:18 +00:00
parent 42b76a9624
commit 14d22c73c3
1 changed files with 6 additions and 14 deletions
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20
PW/src/mix_rho.f90
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@ -439,8 +439,8 @@ SUBROUTINE approx_screening2( drho, rhobest )
USE lsda_mod, ONLY : nspin
USE control_flags, ONLY : ngm0, gamma_only
USE scf, ONLY : mix_type, local_tf_ddot
USE mp, ONLY : mp_max, mp_min, mp_sum
USE mp_global, ONLY : intra_image_comm, intra_bgrp_comm
USE mp, ONLY : mp_sum
USE mp_global, ONLY : intra_bgrp_comm
USE fft_base, ONLY : dffts
USE fft_interfaces, ONLY : fwfft, invfft
!
@ -454,7 +454,7 @@ SUBROUTINE approx_screening2( drho, rhobest )
INTEGER :: &
iwork(mmx), i, j, m, info, is
REAL(DP) :: &
rs, min_rs, max_rs, avg_rsm1, target, dr2_best
rs, avg_rsm1, target, dr2_best
REAL(DP) :: &
aa(mmx,mmx), invaa(mmx,mmx), bb(mmx), work(mmx), vec(mmx), agg0
COMPLEX(DP), ALLOCATABLE :: &
@ -519,8 +519,6 @@ SUBROUTINE approx_screening2( drho, rhobest )
!
alpha(:) = REAL( psic(1:dffts%nnr) )
!
min_rs = ( 3.D0 * omega / fpi / nelec )**one_third
max_rs = min_rs
avg_rsm1 = 0.D0
!
DO ir = 1, dffts%nnr
@ -530,24 +528,18 @@ SUBROUTINE approx_screening2( drho, rhobest )
IF ( alpha(ir) > eps32 ) THEN
!
rs = ( 3.D0 / fpi / alpha(ir) )**one_third
min_rs = MIN( min_rs, rs )
avg_rsm1 = avg_rsm1 + 1.D0 / rs
max_rs = MAX( max_rs, rs )
alpha(ir) = rs
!
END IF
!
END DO
!
CALL mp_sum( avg_rsm1 , intra_bgrp_comm )
!
CALL mp_min( min_rs, intra_image_comm )
CALL mp_max( max_rs, intra_image_comm )
!
alpha = 3.D0 * ( tpi / 3.D0 )**( 5.D0 / 3.D0 ) * alpha
!
avg_rsm1 = ( dffts%nr1*dffts%nr2*dffts%nr3 ) / avg_rsm1
rs = ( 3.D0 * omega / fpi / nelec )**one_third
!
CALL mp_sum( avg_rsm1 , intra_bgrp_comm )
avg_rsm1 = ( dffts%nr1*dffts%nr2*dffts%nr3 ) / avg_rsm1
agg0 = ( 12.D0 / pi )**( 2.D0 / 3.D0 ) / tpiba2 / avg_rsm1
!
! ... calculate deltaV and the first correction vector