Commit 5af42b72 authored by Frank Freimuth's avatar Frank Freimuth

Update wann_uHu.F : CAll wann_read_inp already in fleur_init. 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 cdaac6e6
......@@ -47,7 +47,7 @@ c*******************************************c
use m_wann_projmethod
use m_wann_abinv
use m_wann_kptsrotate
use m_wann_read_inp
! use m_wann_read_inp !Call wann_read_inp in fleur_init
use m_matmul,only : matmul3,matmul3r
use m_wann_maxbnd
use m_wann_uHu_tlmplm
......@@ -290,7 +290,7 @@ c ..initializations..
c-----read the input file to determine what to do
call wann_read_inp(input,l_p0,wann)
! call wann_read_inp(input,l_p0,wann) !Call wann_read_inp in fleur_init
if(wann%l_byenergy.and.wann%l_byindex) CALL juDFT_error
+ ("byenergy.and.byindex",calledby ="wannier")
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