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New subroutine to get the local index of a k-point from the global one 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13117 c92efa57-630b-4861-b058-cf58834340f0
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paulatto 2016-10-25 09:35:49 +00:00
parent ce0086eb13
commit 9e55364b2c
1 changed files with 37 additions and 0 deletions
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37
PW/src/divide_et_impera.f90
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@ -115,3 +115,40 @@ FUNCTION global_kpoint_index ( nkstot, ik ) RESULT (ik_g)
IF ( my_pool_id >= rest ) ik_g = ik_g + rest*kunit
!
END FUNCTION global_kpoint_index
!----------------------------------------------------------------------------
FUNCTION local_kpoint_index ( nkstot, ik_g ) RESULT (ik)
!----------------------------------------------------------------------------
! ... Returns the local index index of a k-point, if it belongs to
! ... current pool, or -1 if it does not
USE mp_pools, ONLY : npool, my_pool_id, kunit
IMPLICIT NONE
INTEGER, INTENT(IN) :: nkstot, ik_g
! total number of k-points
! global index of k-point
INTEGER :: ik ! return the index if we have it, -1 if we don't
INTEGER :: nks
! this is actually the number of k-points in this pool
!
INTEGER :: nkbl, rest, nks_before, ik_g0
!
! ... nkbl = number of blocks of "kunit" k-points
nkbl = nkstot / kunit
! ... nks = k-points per pool
nks = kunit * ( nkbl / npool )
! ... if npool not a divisor of nkstot/kunit, find out the rest
rest = ( nkstot - nks * npool ) / kunit
! ... Assign the remaining k-points to the first "rest" pools
IF ( my_pool_id < rest ) nks = nks + kunit
! find the global index of the first k-point in my pool
ik_g0 = nks*my_pool_id
IF ( my_pool_id >= rest ) ik_g0 = ik_g0 + rest*kunit
ik = ik_g - ik_g0
IF(ik<=0 .or. ik>nks) ik = -1
!
END FUNCTION
!----------------------------------------------------------------------------