mirror of https://gitlab.com/QEF/q-e.git
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
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@ -439,8 +439,8 @@ SUBROUTINE approx_screening2( drho, rhobest )
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USE lsda_mod, ONLY : nspin
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USE lsda_mod, ONLY : nspin
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USE control_flags, ONLY : ngm0, gamma_only
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USE control_flags, ONLY : ngm0, gamma_only
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USE scf, ONLY : mix_type, local_tf_ddot
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USE scf, ONLY : mix_type, local_tf_ddot
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USE mp, ONLY : mp_max, mp_min, mp_sum
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USE mp, ONLY : mp_sum
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USE mp_global, ONLY : intra_image_comm, intra_bgrp_comm
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USE mp_global, ONLY : intra_bgrp_comm
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USE fft_base, ONLY : dffts
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USE fft_base, ONLY : dffts
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USE fft_interfaces, ONLY : fwfft, invfft
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USE fft_interfaces, ONLY : fwfft, invfft
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!
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!
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@ -454,7 +454,7 @@ SUBROUTINE approx_screening2( drho, rhobest )
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INTEGER :: &
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INTEGER :: &
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iwork(mmx), i, j, m, info, is
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iwork(mmx), i, j, m, info, is
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REAL(DP) :: &
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REAL(DP) :: &
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rs, min_rs, max_rs, avg_rsm1, target, dr2_best
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rs, avg_rsm1, target, dr2_best
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REAL(DP) :: &
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REAL(DP) :: &
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aa(mmx,mmx), invaa(mmx,mmx), bb(mmx), work(mmx), vec(mmx), agg0
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aa(mmx,mmx), invaa(mmx,mmx), bb(mmx), work(mmx), vec(mmx), agg0
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COMPLEX(DP), ALLOCATABLE :: &
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COMPLEX(DP), ALLOCATABLE :: &
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@ -519,8 +519,6 @@ SUBROUTINE approx_screening2( drho, rhobest )
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!
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!
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alpha(:) = REAL( psic(1:dffts%nnr) )
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alpha(:) = REAL( psic(1:dffts%nnr) )
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!
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!
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min_rs = ( 3.D0 * omega / fpi / nelec )**one_third
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max_rs = min_rs
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avg_rsm1 = 0.D0
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avg_rsm1 = 0.D0
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!
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!
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DO ir = 1, dffts%nnr
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DO ir = 1, dffts%nnr
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@ -530,24 +528,18 @@ SUBROUTINE approx_screening2( drho, rhobest )
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IF ( alpha(ir) > eps32 ) THEN
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IF ( alpha(ir) > eps32 ) THEN
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!
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!
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rs = ( 3.D0 / fpi / alpha(ir) )**one_third
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rs = ( 3.D0 / fpi / alpha(ir) )**one_third
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min_rs = MIN( min_rs, rs )
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avg_rsm1 = avg_rsm1 + 1.D0 / rs
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avg_rsm1 = avg_rsm1 + 1.D0 / rs
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max_rs = MAX( max_rs, rs )
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alpha(ir) = rs
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alpha(ir) = rs
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!
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!
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END IF
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END IF
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!
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!
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END DO
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END DO
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!
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!
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CALL mp_sum( avg_rsm1 , intra_bgrp_comm )
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!
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CALL mp_min( min_rs, intra_image_comm )
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CALL mp_max( max_rs, intra_image_comm )
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!
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alpha = 3.D0 * ( tpi / 3.D0 )**( 5.D0 / 3.D0 ) * alpha
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alpha = 3.D0 * ( tpi / 3.D0 )**( 5.D0 / 3.D0 ) * alpha
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!
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avg_rsm1 = ( dffts%nr1*dffts%nr2*dffts%nr3 ) / avg_rsm1
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rs = ( 3.D0 * omega / fpi / nelec )**one_third
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rs = ( 3.D0 * omega / fpi / nelec )**one_third
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!
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CALL mp_sum( avg_rsm1 , intra_bgrp_comm )
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avg_rsm1 = ( dffts%nr1*dffts%nr2*dffts%nr3 ) / avg_rsm1
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agg0 = ( 12.D0 / pi )**( 2.D0 / 3.D0 ) / tpiba2 / avg_rsm1
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agg0 = ( 12.D0 / pi )**( 2.D0 / 3.D0 ) / tpiba2 / avg_rsm1
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!
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!
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! ... calculate deltaV and the first correction vector
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! ... calculate deltaV and the first correction vector
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