From dbee67954cb0391651c17728b05b42e7c6f05176 Mon Sep 17 00:00:00 2001
From: "P.Buhl" <buhl@fz-juelich.de>
Date: Thu, 23 Nov 2017 14:51:47 +0100
Subject: [PATCH] fleur.F90 wannier call should put l_real=.false. also if
 l_soc is true; wannier.F allocations of zmat*%z_* should only be done one<-
 bug due to 110 spin loop

---
 main/fleur.F90    |  2 +-
 wannier/wannier.F | 18 ++++++++++++------
 2 files changed, 13 insertions(+), 7 deletions(-)

diff --git a/main/fleur.F90 b/main/fleur.F90
index f22f1a87..5989e104 100644
--- a/main/fleur.F90
+++ b/main/fleur.F90
@@ -564,7 +564,7 @@ CONTAINS
              IF ((input%l_wann).AND.(.NOT.wann%l_bs_comf)) THEN
                 CALL wannier(DIMENSION,mpi,input,sym,atoms,stars,vacuum,sphhar,oneD,&
                      wann,noco,cell,enpara,banddos,sliceplot,vTot,results,&
-                     eig_idList,(sym%invs).AND.(.NOT.noco%l_noco),kpts%nkpt)
+                     eig_idList,(sym%invs).AND.(.NOT.noco%l_soc).AND.(.NOT.noco%l_noco),kpts%nkpt)
              END IF
              IF (wann%l_gwf) CALL juDFT_error("provide wann_inp if l_gwf=T", calledby = "fleur")
              !-Wannier
diff --git a/wannier/wannier.F b/wannier/wannier.F
index fbba3a7f..e9a3d802 100644
--- a/wannier/wannier.F
+++ b/wannier/wannier.F
@@ -1224,19 +1224,23 @@ c****************************************************************
       zzMat%nbasfcn = DIMENSION%nbasfcn
       zzMat%nbands = DIMENSION%neigd
       IF(l_real) THEN
-         ALLOCATE (zzMat%z_r(zzMat%nbasfcn,zzMat%nbands))
+	    IF(.not.ALLOCATED(zzMat%z_r))
+     >    ALLOCATE (zzMat%z_r(zzMat%nbasfcn,zzMat%nbands))
       ELSE
-         ALLOCATE (zzMat%z_c(zzMat%nbasfcn,zzMat%nbands))
+	    IF(.not.ALLOCATED(zzMat%z_c))
+     >    ALLOCATE (zzMat%z_c(zzMat%nbasfcn,zzMat%nbands))
       END IF
 
       zMat%l_real = zzMat%l_real
       zMat%nbasfcn = zzMat%nbasfcn
       zMat%nbands = zzMat%nbands
       IF (zzMat%l_real) THEN
-         ALLOCATE (zMat%z_r(zMat%nbasfcn,zMat%nbands))
+	    IF(.not.ALLOCATED(zMat%z_r))
+     >    ALLOCATE (zMat%z_r(zMat%nbasfcn,zMat%nbands))
          zMat%z_r = 0.0
       ELSE
-         ALLOCATE (zMat%z_c(zMat%nbasfcn,zMat%nbands))
+	    IF(.not.ALLOCATED(zMat%z_c))
+     >    ALLOCATE (zMat%z_c(zMat%nbasfcn,zMat%nbands))
          zMat%z_c = CMPLX(0.0,0.0)
       END IF
 
@@ -1244,10 +1248,12 @@ c****************************************************************
       zMat_b%nbasfcn = zzMat%nbasfcn
       zMat_b%nbands = zzMat%nbands
       IF (zzMat%l_real) THEN
-         ALLOCATE (zMat_b%z_r(zMat_b%nbasfcn,zMat_b%nbands))
+	    IF(.not.ALLOCATED(zMat_b%z_r))
+     >    ALLOCATE (zMat_b%z_r(zMat_b%nbasfcn,zMat_b%nbands))
          zMat_b%z_r = 0.0
       ELSE
-         ALLOCATE (zMat_b%z_c(zMat_b%nbasfcn,zMat_b%nbands))
+	    IF(.not.ALLOCATED(zMat_b%z_c))
+     >    ALLOCATE (zMat_b%z_c(zMat_b%nbasfcn,zMat_b%nbands))
          zMat_b%z_c = CMPLX(0.0,0.0)
       END IF
 
-- 
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