From 7630fe4131e6369dda179705ed1a9b2a99324fe0 Mon Sep 17 00:00:00 2001 From: giannozz Date: Fri, 18 Feb 2005 16:35:06 +0000 Subject: [PATCH] Dimensioning of qradb, qradx, dqradx, changed from lmaxq with lqmax . I don't understand why, but the results are incorrect if more than one US PP is present (example18 has just one US species so the error went unnoticed). There must be something wrong somewhere else. In the stable version this change had been introduced by Martin Hilgemans. It appears that the out-of-bound error he was getting from SGI compiler was for real. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1651 c92efa57-630b-4861-b058-cf58834340f0 --- CPV/cprsub.f90 | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/CPV/cprsub.f90 b/CPV/cprsub.f90 index 38147b99a..231763063 100644 --- a/CPV/cprsub.f90 +++ b/CPV/cprsub.f90 @@ -883,7 +883,7 @@ ! (betax, qradx) then calculated on the box grid by interpolation ! (this is done in routine newnlinit) ! - use parameters, only: lmaxx + use parameters, only: lmaxx, lqmax use control_flags, only: iprint, tpre use io_global, only: stdout use gvec @@ -945,7 +945,7 @@ call aainit(lmaxkb+1) ! allocate(beta(ngw,nhm,nsp)) - allocate(qradb(ngb,nbrx,nbrx,lmaxq,nsp)) + allocate(qradb(ngb,nbrx,nbrx,lqmax,nsp)) allocate(qgb(ngb,nhm*(nhm+1)/2,nsp)) allocate(qq(nhm,nhm,nsp)) allocate(dvan(nhm,nhm,nsp)) @@ -959,8 +959,8 @@ allocate(dbeta(ngw,nhm,nsp,3,3)) allocate(betagx(mmx,nhm,nsp)) allocate(dbetagx(mmx,nhm,nsp)) - allocate(qradx(mmx,nbrx,nbrx,lmaxq,nsp)) - allocate(dqradx(mmx,nbrx,nbrx,lmaxq,nsp)) + allocate(qradx(mmx,nbrx,nbrx,lqmax,nsp)) + allocate(dqradx(mmx,nbrx,nbrx,lqmax,nsp)) ! qradb(:,:,:,:,:) = 0.d0 qq (:,:,:) =0.d0