Commit 40b7f9e2 authored by Gregor Michalicek's avatar Gregor Michalicek

Some minor adjustments to the Wannier code

It looks like we are reaching testing/debugging phase.
parent 678ff868
!--------------------------------------------------------------------------------
! Copyright (c) 2017 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_bs_comfort
CONTAINS
......@@ -9,7 +15,7 @@
IMPLICIT NONE
TYPE(t_DIMENSION), INTENT(IN) :: DIMENSION
TYPE(t_dimension), INTENT(IN) :: DIMENSION
TYPE(t_input), INTENT(IN) :: input
TYPE(t_noco), INTENT(IN) :: noco
......@@ -19,7 +25,7 @@ C .. Scalar Arguments ..
INTEGER, INTENT (IN) :: param
C .. Local Scalars ..
INTEGER :: i, jsp,k,nspins
INTEGER :: i, jsp, k, nspins
C .. Local Arrays ..
REAL, ALLOCATABLE :: eig(:,:,:)
......
......@@ -138,7 +138,7 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
INTEGER, INTENT (IN) :: eig_idList(wann%nparampts)
cccccccccccccccccc local variables cccccccccccccccccccc
integer :: lmd,nlotot,n,nmat,iter,ikpt,ikpt_b,nmat_b
integer :: lmd,nlotot,n,nmat,iter,ikpt,ikpt_b,nmat_b, pc
integer :: addnoco,funbas,loplod,addnoco2,igvm2,eig_id
integer :: noccbd,noccbd_b,nn,nkpts,i,jspin,j,l,i_rec,m,nwf,nwfp
integer :: jsp_start,jsp_end,nrec,nrec1,nrec_b,nbands,nbands_b
......@@ -425,6 +425,11 @@ c-----input file for orbital decomposition
> sphhar%memd,atoms%lnonsph,sphhar%clnu,DIMENSION%lmplmd,
> sphhar%mlh,sphhar%nmem,sphhar%llh,atoms%lo1l,
> noco%theta,noco%phi,noco%soc_opt)
DO pc = 1, wann%nparampts
CALL close_eig(eig_idList(pc))
END DO
CALL juDFT_end("updown done",mpi%irank)
endif
......@@ -464,6 +469,10 @@ cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
> wann%param_file,wann%param_vec,wann%nparampts,
> wann%param_alpha,wann%l_dim)
DO pc = 1, wann%nparampts
CALL close_eig(eig_idList(pc))
END DO
CALL juDFT_end("wann_uHu done",mpi%irank)
endif
......@@ -503,7 +512,11 @@ cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
> wann%param_file,wann%param_vec,wann%nparampts,
> wann%param_alpha,wann%l_dim,l_nochi)
CALL juDFT_end("wann_uHu dmi done",mpi%irank)
DO pc = 1, wann%nparampts
CALL close_eig(eig_idList(pc))
END DO
CALL juDFT_end("wann_uHu dmi done",mpi%irank)
endif
if(wann%l_byenergy.and.wann%l_byindex) CALL juDFT_error
......@@ -2846,7 +2859,13 @@ c************************************************c
call MPI_BARRIER(mpi%mpi_comm,ierr)
#endif
if(.not.wann%l_ldauwan) CALL juDFT_end("wannier good",mpi%irank)
IF(.not.wann%l_ldauwan) THEN
DO pc = 1, wann%nparampts
CALL close_eig(eig_idList(pc))
END DO
CALL juDFT_end("wannier good",mpi%irank)
END IF
END SUBROUTINE wannier
......
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