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

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
This commit is contained in:
giannozz 2005-02-18 16:35:06 +00:00
parent 9bf1598b6c
commit 7630fe4131
1 changed files with 4 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
CPV/cprsub.f90
View File

@ -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