From 5b7ab32b6d1017624d21cd27da4a79820ae34522 Mon Sep 17 00:00:00 2001
From: Frank Freimuth <f.freimuth@fz-juelich.de>
Date: Mon, 16 Sep 2019 16:06:10 +0200
Subject: [PATCH] Update wann_read_inp.f90: 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.

---
 wannier/wann_read_inp.f90 | 38 ++++++++++++++++++++++++++++++++++++--
 1 file changed, 36 insertions(+), 2 deletions(-)

diff --git a/wannier/wann_read_inp.f90 b/wannier/wann_read_inp.f90
index eebc4647..8476bb0f 100644
--- a/wannier/wann_read_inp.f90
+++ b/wannier/wann_read_inp.f90
@@ -7,7 +7,7 @@
 module m_wann_read_inp
 
 contains
-subroutine wann_read_inp(input,l_p0,wann)
+subroutine wann_read_inp(DIMENSION,input,noco,l_p0,wann)
 !********************************************
 !     Read the Wannier input file 'wann_inp'.
 !     Frank Freimuth
@@ -17,7 +17,9 @@ subroutine wann_read_inp(input,l_p0,wann)
 
    implicit none
 
-   TYPE(t_input), intent(in)   :: input
+   TYPE(t_dimension), INTENT(INOUT) :: DIMENSION
+   TYPE(t_input),intent(inout) :: input
+   TYPE(t_noco),      INTENT(INOUT) :: noco
    TYPE(t_wann), intent(inout) :: wann
    logical,intent(in)          :: l_p0
 
@@ -178,6 +180,8 @@ subroutine wann_read_inp(input,l_p0,wann)
             wann%l_ndegen=.true.
          elseif(trim(task).eq.'unformatted')then
             wann%l_unformatted=.true.
+         elseif(trim(task).eq.'eig66')then
+            input%eig66(1)=.true.       
          elseif(trim(task).eq.'orbcomp')then
             wann%l_orbcomp=.true.
          elseif(trim(task).eq.'orbcomprs')then
@@ -462,6 +466,8 @@ subroutine wann_read_inp(input,l_p0,wann)
             wann%l_ndegen=.true.
          elseif(trim(task).eq.'unformatted')then
             wann%l_unformatted=.true.
+         elseif(trim(task).eq.'eig66')then
+            input%eig66(1)=.true.        
          elseif(trim(task).eq.'orbcomp')then
             wann%l_orbcomp=.true.
          elseif(trim(task).eq.'orbcomprs')then
@@ -726,6 +732,34 @@ subroutine wann_read_inp(input,l_p0,wann)
      enddo
    endif      
 
+
+!---- check if we need to increase the neigd parameter
+   if(wann%l_byindex)then
+   if(noco%l_soc.OR.noco%l_noco)then
+      neigd_min=wann%band_max(1)
+   else   
+      neigd_min=max(wann%band_max(1),wann%band_max(2))
+   endif !noco,soc?
+   if(l_p0)then
+      write(*,*)"In wann_read_inp: input-neigd=",DIMENSION%neigd
+      write(*,*)"In wann_read_inp: we require at least neigd_min=",neigd_min
+      if(neigd_min>DIMENSION%neigd)then
+         write(*,*)"we increase neigd..."
+      else
+         write(*,*)"we leave neigd unchanged"
+      endif      
+   endif !l_p0?
+   if(neigd_min>DIMENSION%neigd)then
+         DIMENSION%neigd=neigd_min
+   endif    
+   if(l_p0)then
+      write(*,*)"In wann_read_inp: output-neigd=",DIMENSION%neigd
+   endif
+
+   endif !l_byindex?
+
+
+
 end subroutine wann_read_inp
 
 end module m_wann_read_inp
-- 
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