Commit 9c099b18 authored by Gregor Michalicek's avatar Gregor Michalicek

Some minor bug fixes in wannier/wannier.F

parent afeb068f
......@@ -814,7 +814,7 @@ cccccccccccccccc end of the potential part ccccccccccc
endif
t_it=0.0
t_kov=0.0
! t_kov=0.0
t_qov=0.0
c*****************************************************************c
c START Q LOOP c
......@@ -826,7 +826,7 @@ c*****************************************************************c
ALLOCATE(innerEig_idList(nntot_q))
call cpu_time(tt1)
t_kov=0.0
! t_kov=0.0
t_qov=0.0
qptibz=iqpt
......@@ -1234,6 +1234,37 @@ c****************************************************************
! call cpu_time(tt2)
!if(l_p0) write(*,*)'ujugaunt=',tt2-tt3
zzMat%l_real = l_real
zzMat%nbasfcn = DIMENSION%nbasfcn
zzMat%nbands = DIMENSION%neigd
IF(l_real) THEN
ALLOCATE (zzMat%z_r(zzMat%nbasfcn,zzMat%nbands))
ELSE
ALLOCATE (zzMat%z_c(zzMat%nbasfcn,zzMat%nbands))
END IF
zMat%l_real = zzMat%l_real
zMat%nbasfcn = zzMat%nbasfcn
zMat%nbands = zzMat%nbands
IF (zzMat%l_real) THEN
ALLOCATE (zMat%z_r(zMat%nbasfcn,zMat%nbands))
zMat%z_r = 0.0
ELSE
ALLOCATE (zMat%z_c(zMat%nbasfcn,zMat%nbands))
zMat%z_c = CMPLX(0.0,0.0)
END IF
zMat_b%l_real = zzMat%l_real
zMat_b%nbasfcn = zzMat%nbasfcn
zMat_b%nbands = zzMat%nbands
IF (zzMat%l_real) THEN
ALLOCATE (zMat_b%z_r(zMat_b%nbasfcn,zMat_b%nbands))
zMat_b%z_r = 0.0
ELSE
ALLOCATE (zMat_b%z_c(zMat_b%nbasfcn,zMat_b%nbands))
zMat_b%z_c = CMPLX(0.0,0.0)
END IF
i_rec = 0 ; n_rank = 0
c****************************************************************
......@@ -1260,15 +1291,6 @@ c****************************************************************
! stored in the eig file on unit 66. the lattice respectively
! plane-wave vectors G(k,q) are saved in (k1,k2,k3).
zzMat%l_real = l_real
zzMat%nbasfcn = DIMENSION%nbasfcn
zzMat%nbands = DIMENSION%neigd
IF(l_real) THEN
ALLOCATE (zzMat%z_r(zzMat%nbasfcn,zzMat%nbands))
ELSE
ALLOCATE (zzMat%z_c(zzMat%nbasfcn,zzMat%nbands))
END IF
CALL cdn_read(
> eig_id,
> DIMENSION%nvd,DIMENSION%jspd,mpi%irank,mpi%isize, !wannierspin instead of DIMENSION%jspd?
......@@ -1286,17 +1308,6 @@ c****************************************************************
c...we work only within the energy window
zMat%l_real = zzMat%l_real
zMat%nbasfcn = zzMat%nbasfcn
zMat%nbands = zzMat%nbands
IF (zzMat%l_real) THEN
ALLOCATE (zMat%z_r(zMat%nbasfcn,zMat%nbands))
zMat%z_r = 0.0
ELSE
ALLOCATE (zMat%z_c(zMat%nbasfcn,zMat%nbands))
zMat%z_c = CMPLX(0.0,0.0)
END IF
eig(:) = 0.
! print*,"bands used:"
......@@ -1727,17 +1738,6 @@ c print*,"something to do"
time_rw=time_rw+delta1-delta
nslibd_b = 0
zMat_b%l_real = zzMat%l_real
zMat_b%nbasfcn = zzMat%nbasfcn
zMat_b%nbands = zzMat%nbands
IF (zzMat%l_real) THEN
ALLOCATE (zMat_b%z_r(zMat%nbasfcn,zMat%nbands))
zMat_b%z_r = 0.0
ELSE
ALLOCATE (zMat_b%z_c(zMat%nbasfcn,zMat%nbands))
zMat_b%z_c = CMPLX(0.0,0.0)
END IF
eig_b(:) = 0.
do i = 1,nbands_b
......@@ -1947,7 +1947,7 @@ c & mmnk(:,:,ikpt_b,ikpt)*nsfactor*conjg(nsfactor_b)
! call cpu_time(tt4)
!if(l_p0) write(*,*)'k-neig',ikpt_b,' total=',tt4-tt3
t_kov=t_kov+tt4-tt3
! t_kov=t_kov+tt4-tt3
15 continue ! end of loop by the nearest k-neighbors
......@@ -2772,7 +2772,7 @@ c#endif
!if(l_p0) write(*,*)'q-loop',iqpt,' total=',tt2-tt1
t_it = tt2-tt1
if(l_p0) then
write(*,*)t_kov,t_qov,t_it
! write(*,*)t_kov,t_qov,t_it
endif
DEALLOCATE(innerEig_idList)
......
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