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The norm of the gradient (forces) was written but never set 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12513 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2016-06-21 12:05:36 +00:00
parent 9363f19ec5
commit 8ab9d17e00
2 changed files with 5 additions and 4 deletions
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6
PW/src/forces.f90
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@ -32,7 +32,7 @@ SUBROUTINE forces()
USE lsda_mod, ONLY : nspin
USE symme, ONLY : symvector
USE vlocal, ONLY : strf, vloc
USE force_mod, ONLY : force, lforce
USE force_mod, ONLY : force, lforce, sumfor
USE scf, ONLY : rho
USE ions_base, ONLY : if_pos
USE ldaU, ONLY : lda_plus_u, U_projection
@ -69,8 +69,8 @@ SUBROUTINE forces()
!
COMPLEX(DP), ALLOCATABLE :: auxg(:), auxr(:)
!
REAL(DP) :: sumfor, sumscf, sum_mm
REAL(DP),PARAMETER :: eps = 1.e-12_dp
REAL(DP) :: sumscf, sum_mm
REAL(DP), PARAMETER :: eps = 1.e-12_dp
INTEGER :: ipol, na
! counter on polarization
! counter on atoms

3
PW/src/pwcom.f90
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@ -270,7 +270,8 @@ MODULE force_mod
!
REAL(DP), ALLOCATABLE :: &
force(:,:) ! the force on each atom
REAL(DP) :: sumfor ! norm of the force matrix (total force)
REAL(DP) :: &
sumfor ! norm of the gradient (forces)
REAL(DP) :: &
sigma(3,3) ! the stress acting on the system
LOGICAL :: &