Commit e6b8dae6 authored by Frank Freimuth's avatar Frank Freimuth

Update wann_uHu_dmi.F

parent 13da990a
......@@ -1007,7 +1007,7 @@ c if (mod(i_rec-1,isize).eq.irank) then
if (wann%l_bzsym) kptibz_b=irreduc(kptibz_b)
n_start=1
n_end=neigd
n_end=DIMENSION%neigd
eigg = 0.
call cpu_time(t0)
......@@ -1019,6 +1019,21 @@ c if (mod(i_rec-1,isize).eq.irank) then
! < nmat_b,nv_b,ello,evdu,epar,kveclo_b,
! < k1_b,k2_b,k3_b,bkpt_b,wk_b,nbands_b,eigg,zzMat)
call lapw_b%init(input,noco,kpts,atoms,sym,kptibz_b,cell,
& (sym%zrfs.AND.(SUM(ABS(kpts%bk(3,:kpts%nkpt))).LT.1e-9)
& .AND..NOT.noco%l_noco.and.mpi%n_size==1),mpi)
CALL cdn_read(
& eig_id,
& DIMENSION%nvd,input%jspins,mpi%irank,mpi%isize, !wannierspin instead of DIMENSION%jspd?
& kptibz_b,jspin,DIMENSION%nbasfcn,
& noco%l_ss,noco%l_noco,DIMENSION%neigd,n_start,n_end,
& nbands_b,eigg,zzMat)
nslibd_b = 0
IF(zzMat%l_real) THEN
......@@ -1042,10 +1057,10 @@ 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 = lapw_b%nv(1) + atoms%nlotot
funbas = funbas+lapw_b%nv(2) + atoms%nlotot
else
funbas = nv_b(jspin) + nlotot
funbas = lapw_b%nv(jspin) + atoms%nlotot
endif
IF (zzMat%l_real) THEN
do j = 1,funbas
......@@ -1093,21 +1108,27 @@ c***********************************************************
call cpu_time(t0)
ALLOCATE(lapw_b%k1(SIZE(k1_b,1),SIZE(k1_b,2)))
ALLOCATE(lapw_b%k2(SIZE(k1_b,1),SIZE(k1_b,2)))
ALLOCATE(lapw_b%k3(SIZE(k1_b,1),SIZE(k1_b,2)))
lapw_b%k1 = k1_b
lapw_b%k2 = k2_b
lapw_b%k3 = k3_b
lapw_b%nmat = nmat_b
lapw_b%nv = nv_b
! ALLOCATE(lapw_b%k1(SIZE(k1_b,1),SIZE(k1_b,2)))
! ALLOCATE(lapw_b%k2(SIZE(k1_b,1),SIZE(k1_b,2)))
! ALLOCATE(lapw_b%k3(SIZE(k1_b,1),SIZE(k1_b,2)))
! lapw_b%k1 = k1_b
! lapw_b%k2 = k2_b
! lapw_b%k3 = k3_b
! lapw_b%nmat = nmat_b
! lapw_b%nv = nv_b
! I think the other variables of lapw are not needed here.
! CALL abcof(input,atoms,noccbd_b,sym,cell,bkpt_b,lapw_b,
! + noccbd_b,usdus,noco,jspin,kveclo_b,oneD,
! + acof_b,bcof_b,ccof_b,zMat_b)
DEALLOCATE(lapw_b%k1,lapw_b%k2,lapw_b%k3)
CALL abcof(input,atoms,sym,cell,lapw_b,
& noccbd_b,usdus,noco,jspin,oneD,
& acof_b,bcof_b,ccof_b,zMat_b)
! DEALLOCATE(lapw_b%k1,lapw_b%k2,lapw_b%k3)
call wann_abinv(atoms,
X acof_b,bcof_b,ccof_b)
......
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