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Forces also use becsum and must be modified to use summed becsum 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13972 c92efa57-630b-4861-b058-cf58834340f0
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giannozz 2017-10-30 21:56:29 +00:00
parent 519ce5d529
commit 4fc220aef9
1 changed files with 4 additions and 4 deletions
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8
PW/src/force_us.f90
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@ -106,16 +106,16 @@ SUBROUTINE force_us( forcenl )
CALL deallocate_bec_type ( dbecp ) CALL deallocate_bec_type ( dbecp )
CALL deallocate_bec_type ( becp ) CALL deallocate_bec_type ( becp )
! !
! ... collect contributions across pools from all k-points
!
CALL mp_sum( forcenl, inter_pool_comm )
!
! ... The total D matrix depends on the ionic position via the ! ... The total D matrix depends on the ionic position via the
! ... augmentation part \int V_eff Q dr, the term deriving from the ! ... augmentation part \int V_eff Q dr, the term deriving from the
! ... derivative of Q is added in the routine addusforce ! ... derivative of Q is added in the routine addusforce
! !
CALL addusforce( forcenl ) CALL addusforce( forcenl )
! !
! ... collect contributions across pools from all k-points
!
CALL mp_sum( forcenl, inter_pool_comm )
!
! ... Since our summation over k points was only on the irreducible ! ... Since our summation over k points was only on the irreducible
! ... BZ we have to symmetrize the forces. ! ... BZ we have to symmetrize the forces.
! !