Bugfix for LO local Hamiltonian setup. Also made some variables allocatable to...

Bugfix for LO local Hamiltonian setup. Also made some variables allocatable to avoid OpenMP problems.

eigen/tlmplm.F90

@@ -27,22 +27,28 @@ CONTAINS
 
     INTEGER, INTENT (IN) :: n,jspin,jsp !atom index,physical spin&spin index for data
 
-    REAL dvd(0:atoms%lmaxd*(atoms%lmaxd+3)/2,0:sphhar%nlhd )
-    REAL dvu(0:atoms%lmaxd*(atoms%lmaxd+3)/2,0:sphhar%nlhd )
-    REAL uvd(0:atoms%lmaxd*(atoms%lmaxd+3)/2,0:sphhar%nlhd )
-    REAL uvu(0:atoms%lmaxd*(atoms%lmaxd+3)/2,0:sphhar%nlhd )
-    REAL f(atoms%jmtd,2,0:atoms%lmaxd,2),g(atoms%jmtd,2,0:atoms%lmaxd,2),x(atoms%jmtd)
-
-    REAL flo(atoms%jmtd,2,atoms%nlod)
-    INTEGER:: indt(0:SIZE(td%tuu,1)-1)
-    REAL vr0(SIZE(v%mt,1),0:SIZE(v%mt,2)-1)
+    REAL, ALLOCATABLE   :: dvd(:,:),dvu(:,:),uvd(:,:),uvu(:,:),f(:,:,:,:),g(:,:,:,:),x(:),flo(:,:,:)
+    INTEGER,ALLOCATABLE :: indt(:)
+    REAL,ALLOCATABLE    :: vr0(:,:)
+   
 
     COMPLEX  :: cil
     REAL     :: temp
     INTEGER i,l,l2,lamda,lh,lm,lmin,lmin0,lmp,lmpl,lmplm,lmx,lmxx,lp,info,in
     INTEGER lp1,lpl ,mem,mems,mp,mu,nh,na,m,nsym,s,i_u,jspin1,jspin2
 
+    ALLOCATE( dvd(0:atoms%lmaxd*(atoms%lmaxd+3)/2,0:sphhar%nlhd ))
+    ALLOCATE( dvu(0:atoms%lmaxd*(atoms%lmaxd+3)/2,0:sphhar%nlhd ))
+    ALLOCATE( uvd(0:atoms%lmaxd*(atoms%lmaxd+3)/2,0:sphhar%nlhd ))
+    ALLOCATE( uvu(0:atoms%lmaxd*(atoms%lmaxd+3)/2,0:sphhar%nlhd ))
+    ALLOCATE( f(atoms%jmtd,2,0:atoms%lmaxd,2),g(atoms%jmtd,2,0:atoms%lmaxd,2),x(atoms%jmtd))
+
+    ALLOCATE( flo(atoms%jmtd,2,atoms%nlod))
+    ALLOCATE( indt(0:SIZE(td%tuu,1)-1))
+    ALLOCATE( vr0(SIZE(v%mt,1),0:SIZE(v%mt,2)-1))
+
 
+    
     vr0=v%mt(:,:,n,jsp)
     IF (jsp<3) vr0(:,0)=0.0
 
@@ -179,7 +185,7 @@ CONTAINS
     !--->   if there are any
     IF (atoms%nlo(n).GE.1) THEN
        CALL tlo(atoms,sphhar,jspin,jsp,n,enpara,1,input,v%mt(1,0,n,jsp),&
-            na,flo,f,g,ud, ud%uuilon(:,:,jspin),ud%duilon(:,:,jspin),ud%ulouilopn(:,:,:,jspin), td)
+            na,flo,f(:,:,:,jspin),g(:,:,:,jspin),ud, ud%uuilon(:,:,jspin),ud%duilon(:,:,jspin),ud%ulouilopn(:,:,:,jspin), td)
 
     ENDIF
   END SUBROUTINE tlmplm

eigen/tlo.f90

@@ -68,6 +68,12 @@ MODULE m_tlo
                       dvulo(lo,lp,lh) = 0.0
                    ELSE
                       DO i = 1,atoms%jri(ntyp)
+                         PRINT *,i,lp,lo,lh
+                         PRINT *,SHAPE(f)
+                         CALL FLUSH()
+                         PRINT *,f(i,1:2,lp)
+                         PRINT *,flo(i,1:2,lo)
+                         PRINT *,vr(i,lh)
                          x(i) = (f(i,1,lp)*flo(i,1,lo)+ f(i,2,lp)*flo(i,2,lo))*vr(i,lh)
                       END DO
                       CALL intgr3(x,atoms%rmsh(:,ntyp),atoms%dx(ntyp),atoms%jri(ntyp),uvulo(lo,lp,lh))