Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

optional/stden.f90

@@ -311,7 +311,7 @@ SUBROUTINE stden(mpi,sphhar,stars,atoms,sym,DIMENSION,vacuum,&
                   END DO
                   CALL qsf(vacuum%delz,sigm,vacpar(ivac),vacuum%nmz,0)
                   denz1 = den%vacz(1,ivac,ispin)          ! get estimate for potential at vacuum boundary
-                  CALL xcpot%get_vxc(1,denz1,vacpot,vacxpot)
+                  CALL xcpot%get_vxc_start(1,denz1,vacpot,vacxpot)
                   ! seems to be the best choice for 1D not to substract vacpar
                   IF (.NOT.oneD%odi%d1) THEN
                      vacpot = vacpot - fpi_const*vacpar(ivac)

types/types_xcpot.F90

@@ -25,6 +25,7 @@ MODULE m_types_xcpot
      PROCEDURE        :: is_hybrid=>xcpot_is_hybrid
      PROCEDURE        :: get_exchange_weight=>xcpot_get_exchange_weight
      PROCEDURE        :: get_vxc=>xcpot_get_vxc
+     PROCEDURE        :: get_vxc_start=>xcpot_get_vxc_start
      PROCEDURE        :: get_exc=>xcpot_get_exc
      PROCEDURE,NOPASS :: alloc_gradients=>xcpot_alloc_gradients
   END TYPE t_xcpot
@@ -92,6 +93,16 @@ CONTAINS
     TYPE(t_gradients),OPTIONAL,INTENT(INOUT)::grad
   END SUBROUTINE xcpot_get_vxc
 
+  SUBROUTINE xcpot_get_vxc_start(xcpot,jspins,rh,vxc,vx,grad)
+    CLASS(t_xcpot),INTENT(IN) :: xcpot
+    INTEGER, INTENT (IN)     :: jspins
+    !--> charge density
+    REAL,INTENT (IN)         :: rh(:,:)
+    !---> xc potential
+    REAL, INTENT (OUT)       :: vxc (:,:),vx(:,:)
+    TYPE(t_gradients),OPTIONAL,INTENT(INOUT)::grad
+  END SUBROUTINE xcpot_get_vxc_start
+
   
   SUBROUTINE xcpot_get_exc(xcpot,jspins,rh,exc,grad)
     CLASS(t_xcpot),INTENT(IN) :: xcpot