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Debug to correct a bug in test-suite/epw_super 

The bug lead to k+q does not fall on k-grid on gcc64_para



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13699 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sponce 2017-08-07 11:34:05 +00:00
parent 3bf20b2462
commit 2ea3733bb9
1 changed files with 18 additions and 6 deletions
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24
EPW/src/loadkmesh.f90
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@ -30,8 +30,9 @@ SUBROUTINE loadkmesh_para
!
implicit none
!
real(kind=DP), ALLOCATABLE :: xkf_(:,:), wkf_(:), xkf_tmp(:,:), &
wkf_tmp(:)
real(kind=DP), ALLOCATABLE :: xkf_(:,:), wkf_(:), xkf_tmp(:,:)
REAL(kind=DP), ALLOCATABLE :: wkf_tmp(:)
REAL(kind=DP), ALLOCATABLE :: xkfval(:,:)
integer :: ik, ikk, ikq, lower_bnd, upper_bnd, i, j, k, ios
!
!
@ -84,27 +85,38 @@ SUBROUTINE loadkmesh_para
DEALLOCATE (xkf_, wkf_)
ALLOCATE ( xkf_ (3, 2*nkqtotf), wkf_(2*nkqtotf))
ALLOCATE (xkf_tmp (3,nkqtotf), wkf_tmp(nkqtotf))
ALLOCATE ( xkfval (3, 2*nkqtotf))
xkf_(:,:) = 0.0d0
xkfval(:,:) = 0.0d0
CALL kpoint_grid ( nrot, time_reversal, .false., s, t_rev, bg, nkf1*nkf2*nkf3, &
0,0,0, nkf1,nkf2,nkf3, nkqtotf, xkf_tmp, wkf_tmp)
!
! assign to k and k+q for xkf and wkf
!
! SP: The variable xkfval is a duplication. However, it allows to avoid some strange
! memory allocation issue. FIXME
DO ik = 1, nkqtotf
ikk = 2 * ik - 1
ikq = ikk + 1
xkf_(:,ikk) = xkf_tmp(:,ik)
xkf_(:,ikq) = xkf_tmp(:,ik)
xkf_(:,ikk) = xkf_tmp(:,ik)
xkf_(:,ikq) = xkf_tmp(:,ik)
xkfval(:,ikk) = xkf_tmp(:,ik)
xkfval(:,ikq) = xkf_tmp(:,ik)
wkf_(ikk) = 2.d0 * wkf_tmp(ik)
wkf_(ikq) = 0.d0
ENDDO
DEALLOCATE (xkf_tmp, wkf_tmp)
!
! bring the k point to crystal coordinates
CALL cryst_to_cart (2*nkqtotf, xkf_, at, -1)
!CALL cryst_to_cart (2*nkqtotf, xkf_, at, -1)
CALL cryst_to_cart (2*nkqtotf, xkfval, at, -1)
xkf_(:,:) = xkfval(:,:)
!
! redefine nkqtotf to include the k+q points
!
nkqtotf = 2 * nkqtotf
nkqtotf = 2 * nkqtotf
!
DEALLOCATE(xkfval)
!
ELSE
!