mirror of https://gitlab.com/QEF/q-e.git
Funny error with debug flags: you cannot use the same variable twice as
argument to a routine, one as intent(in), one as intent(out): the latter will destroy the initial value also for the former. Not sure this is the correct behavior (happens woth g95) but anyway it is easy to fix git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6599 c92efa57-630b-4861-b058-cf58834340f0
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@ -484,7 +484,7 @@ MODULE ions_positions
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! as in the input file
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USE cell_base, ONLY: s_to_r
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USE cell_base, ONLY: boxdimensions, pbcs
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USE cell_base, ONLY: boxdimensions
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IMPLICIT NONE
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@ -541,7 +541,7 @@
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REAL(DP), ALLOCATABLE :: rc(:,:)
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REAL(DP), ALLOCATABLE :: fionloc(:,:)
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REAL(DP) :: rxlm(3), sxlm(3)
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REAL(DP) :: xlm, ylm, zlm, erre2, rlm, arg, esrtzero
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REAL(DP) :: xlm,ylm,zlm, xlm0,ylm0,zlm0, erre2, rlm, arg, esrtzero
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REAL(DP) :: addesr, addpre, repand, fxx
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REAL(DP) :: rckj_m1
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REAL(DP) :: zvk, zvj, zv2_kj
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@ -652,10 +652,10 @@
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tzero=.TRUE.
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ELSE
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! ... different atoms
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xlm = taus(1,iakl) - taus(1,iajm)
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ylm = taus(2,iakl) - taus(2,iajm)
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zlm = taus(3,iakl) - taus(3,iajm)
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CALL pbcs(xlm,ylm,zlm,xlm,ylm,zlm,1)
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xlm0= taus(1,iakl) - taus(1,iajm)
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ylm0= taus(2,iakl) - taus(2,iajm)
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zlm0= taus(3,iakl) - taus(3,iajm)
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CALL pbcs(xlm0,ylm0,zlm0,xlm,ylm,zlm,1)
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TZERO=.FALSE.
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END IF
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@ -24,7 +24,7 @@
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subroutine VdW(evdw, taus, nat, na, nsp, fion, box)
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USE constants, ONLY: au => BOHR_RADIUS_ANGS
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USE cell_base, ONLY: s_to_r, boxdimensions, pbcs
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USE cell_base, ONLY: s_to_r, boxdimensions
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USE mp_global, ONLY: me_image, root_image
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!
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