Commit 543404ef authored by Frank Freimuth's avatar Frank Freimuth

Update fleur_init.F90: Call wann_read_inp now in fleur_init. This has several advantages:

1) Wannier users sometimes have special needs, e.g., the eig66 functionality. While new fleur-input-file-concepts are being developed some of these special needs might be ignored. It is then very convenient to modify the input-variable by wann_read_inp. For example wann_read_inp can be used to set eig66 (if the main input file does not
serve this purpose), or one can adapt the number of states that are supposed to be computed automatically by
comparing with the wannier-requirements computed in wann_read_inp (Previously the number of states had to be
adjusted by hands)...
2) It seems logical to read all basic input files in fleur_init, because otherwise one might run into a stop
due to wrong basic input after eigenvectors have been computed. Therefore, it makes sense to read all basic input
at the beginning and check the consistency of the input at the beginning, rather than running into a stop caused
by inconsistent input files after e.g. one hour of calculations....
3) We are now able to remove the calls to wann_read_inp in all other wannier subroutines.
parent ecd2a603
......@@ -36,7 +36,7 @@
USE m_fleur_init_old
USE m_types_xcpot_inbuild
USE m_mpi_bc_xcpot
USE m_wann_read_inp
#ifdef CPP_MPI
USE m_mpi_bc_all, ONLY : mpi_bc_all
......@@ -90,7 +90,8 @@
REAL :: a1(3),a2(3),a3(3)
REAL :: dtild, phi_add
LOGICAL :: l_found, l_kpts, l_exist
LOGICAL :: l_wann
#ifdef CPP_MPI
INCLUDE 'mpif.h'
INTEGER ierr(3)
......@@ -534,5 +535,12 @@
!new check mode will only run the init-part of FLEUR
IF (judft_was_argument("-check")) CALL judft_end("Check-mode done",mpi%irank)
INQUIRE (file='wann_inp',exist=l_wann_inp)
input%l_wann = input%l_wann.OR.l_wann_inp
IF(input%l_wann) THEN
CALL wann_read_inp(input,(mpi%irank.EQ.0),wann)
END IF
END SUBROUTINE fleur_init
END MODULE m_fleur_init
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