Commit f02e2bab authored by Frank Freimuth's avatar Frank Freimuth

Update wann_uHu.F

parent d9cc7474
......@@ -1042,19 +1042,19 @@ c if (mod(i_rec-1,isize).eq.irank) then
eig(nslibd) = eigg(i)
we(nslibd) = we(i)
if(l_noco)then
funbas = nv(1) + nlotot
funbas = funbas+nv(2) + nlotot
! funbas = nv(1) + nlotot
! funbas = funbas+nv(2) + nlotot
else
funbas = nv(jspin) + nlotot
! funbas = nv(jspin) + nlotot
endif
IF (zzMat%l_real) THEN
do j = 1,funbas
zMat%data_r(j,nslibd) = zzMat%data_r(j,i)
enddo
! do j = 1,funbas
zMat%data_r(:,nslibd) = zzMat%data_r(:,i)
! enddo
ELSE
do j = 1,funbas
zMat%data_c(j,nslibd) = zzMat%data_c(j,i)
enddo
! do j = 1,funbas
zMat%data_c(:,nslibd) = zzMat%data_c(:,i)
! enddo
END IF
endif
enddo
......@@ -1127,15 +1127,15 @@ c if (mod(i_rec-1,isize).eq.irank) then
eig_b(nslibd_b) = eigg(i)
we_b(nslibd_b) = we_b(i)
if(l_noco)then
funbas = nv_b(1) + nlotot
funbas = funbas+nv_b(2) + nlotot
! funbas = nv_b(1) + nlotot
! funbas = funbas+nv_b(2) + nlotot
else
funbas = nv_b(jspin) + nlotot
! funbas = nv_b(jspin) + nlotot
endif
IF (zzMat%l_real) THEN
do j = 1,funbas
zMat_b%data_r(j,nslibd_b) = zzMat%data_r(j,i)
enddo
! do j = 1,funbas
zMat_b%data_r(:,nslibd_b) = zzMat%data_r(:,i)
! enddo
ELSE
do j = 1,funbas
zMat_b%data_c(j,nslibd_b) = zzMat%data_c(j,i)
......@@ -1258,19 +1258,19 @@ c***********************************************************
eig_b2(nslibd_b2) = eigg(i)
we_b2(nslibd_b2) = we_b2(i)
if(l_noco)then
funbas = nv_b2(1) + nlotot
funbas = funbas+nv_b2(2) + nlotot
! funbas = nv_b2(1) + nlotot
! funbas = funbas+nv_b2(2) + nlotot
else
funbas = nv_b2(jspin_b) + nlotot
! funbas = nv_b2(jspin_b) + nlotot
endif
IF (zzMat%l_real) THEN
do j = 1,funbas
zMat_b2%data_r(j,nslibd_b2) = zzMat%data_r(j,i)
enddo
! do j = 1,funbas
zMat_b2%data_r(:,nslibd_b2) = zzMat%data_r(:,i)
! enddo
ELSE
do j = 1,funbas
zMat_b2%data_c(j,nslibd_b2) = zzMat%data_c(j,i)
enddo
! do j = 1,funbas
zMat_b2%data_c(:,nslibd_b2) = zzMat%data_c(:,i)
! enddo
END IF
endif
enddo
......@@ -1422,15 +1422,17 @@ c endif
if(.not.l_skip_int) then
call cpu_time(t0)
call wann_uHu_int(cmplx(1.,0.),nvd,k1d,k2d,k3d,n3d,
> nv_b(jspin),nv_b2(jspin_b),nbnd,neigd,
> nslibd_b,nslibd_b2,nbasfcn,addnoco,addnoco2,
> k1_b(:,jspin), k2_b(:,jspin), k3_b(:,jspin),
> gb(:,ikpt_b,ikpt),
> k1_b2(:,jspin_b),k2_b2(:,jspin_b),k3_b2(:,jspin_b),
> gb(:,ikpt_b2,ikpt),
> bkpt,bbmat,vpw(:,jspin3),zMat_b,zMat_b2,rgphs,
> ustep,ig,jspin.eq.jspin_b,sign2,
> uHu(:,:,ikpt_b2,ikpt_b,i_rec))
> nv_b(jspin),nv_b2(jspin_b),nbnd,neigd,
> nslibd_b,nslibd_b2,nbasfcn,addnoco,addnoco2,
! > k1_b(:,jspin), k2_b(:,jspin), k3_b(:,jspin),
> lapw_b%k1(:,jspin),lapw_b%k2(:,jspin),lapw_b%k1(:,jspin),
> gb(:,ikpt_b,ikpt),
! > k1_b2(:,jspin_b),k2_b2(:,jspin_b),k3_b2(:,jspin_b),
> lapw_b2%k1(:,jspin),lapw_b2%k2(:,jspin),lapw_b2%k1(:,jspin),
> gb(:,ikpt_b2,ikpt),
> bkpt,bbmat,vpw(:,jspin3),zMat_b,zMat_b2,rgphs,
> ustep,ig,jspin.eq.jspin_b,sign2,
> uHu(:,:,ikpt_b2,ikpt_b,i_rec))
call cpu_time(t1)
t_int = t_int + t1 - t0
endif
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment