fix LDA so tests run through

types/types_xcpot_libxc.F90

@@ -21,11 +21,13 @@ MODULE m_types_xcpot_libxc
 #endif
       INTEGER          :: func_id_c,func_id_x,jspins
    CONTAINS
+      PROCEDURE        :: is_LDA=>xcpot_is_LDA
       PROCEDURE        :: is_gga=>xcpot_is_gga
       PROCEDURE        :: is_MetaGGA=>xcpot_is_MetaGGA
       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
       !Not overloeaded...
@@ -76,7 +78,6 @@ CONTAINS
 #endif
    END SUBROUTINE xcpot_init
 
-
    LOGICAL FUNCTION xcpot_is_gga(xcpot)
       IMPLICIT NONE
       CLASS(t_xcpot_libxc),INTENT(IN):: xcpot
@@ -87,6 +88,16 @@ CONTAINS
 #endif
    END FUNCTION xcpot_is_gga
 
+   LOGICAL FUNCTION xcpot_is_LDA(xcpot)
+   IMPLICIT NONE
+   CLASS(t_xcpot_libxc),INTENT(IN):: xcpot
+#ifdef CPP_LIBXC
+   xcpot_is_LDA= (XC_FAMILY_LDA==xc_f03_func_info_get_family(xcpot%xc_info_x))
+#else
+   xcpot_is_LDA=.false.
+#endif
+END FUNCTION xcpot_is_LDA
+
    LOGICAL FUNCTION xcpot_is_MetaGGA(xcpot)
       IMPLICIT NONE
       CLASS(t_xcpot_libxc),INTENT(IN):: xcpot
@@ -118,6 +129,23 @@ CONTAINS
 #endif
    END FUNCTION xcpot_get_exchange_weight
 
+   SUBROUTINE xcpot_get_vxc_start(xcpot,jspins,rh, vxc,vx, grad)
+      IMPLICIT NONE
+      CLASS(t_xcpot_libxc),INTENT(IN) :: xcpot
+      INTEGER, INTENT (IN)     :: jspins
+      REAL,INTENT (IN)         :: rh(:,:)   !Dimensions here
+      REAL, INTENT (OUT)       :: vx (:,:)  !points,spin
+      REAL, INTENT (OUT  )     :: vxc(:,:)  !
+      ! optional arguments for GGA
+      TYPE(t_gradients),OPTIONAL,INTENT(INOUT)::grad
+
+      IF (xcpot%is_lda()) THEN
+         call xcpot%get_vxc(jspins,rh, vxc,vx, grad)
+      ELSE
+      ENDIF
+
+   END SUBROUTINE xcpot_get_vxc_start
+
    !***********************************************************************
    SUBROUTINE xcpot_get_vxc(xcpot,jspins,rh, vxc,vx, grad)
       !***********************************************************************
@@ -132,8 +160,8 @@ CONTAINS
 #ifdef CPP_LIBXC
       REAL,ALLOCATABLE::vxc_tmp(:,:),vx_tmp(:,:),vsigma(:,:)
       !libxc uses the spin as a first index, hence we have to transpose....
-    ALLOCATE(vxc_tmp(SIZE(vxc,2),SIZE(vxc,1)));vxc_tmp=0.0
-    ALLOCATE(vx_tmp(SIZE(vx,2),SIZE(vx,1)));vx_tmp=0.0
+      ALLOCATE(vxc_tmp(SIZE(vxc,2),SIZE(vxc,1))); vxc_tmp=0.0
+      ALLOCATE(vx_tmp(SIZE(vx,2),SIZE(vx,1))); vx_tmp=0.0
       IF (xcpot%is_gga()) THEN
          IF (.NOT.PRESENT(grad)) CALL judft_error("Bug: You called get_vxc for a GGA potential without providing derivatives")
          ALLOCATE(vsigma,mold=grad%vsigma)
@@ -159,7 +187,6 @@ CONTAINS
 #endif
    END SUBROUTINE xcpot_get_vxc
 
-  
    !***********************************************************************
    SUBROUTINE xcpot_get_exc(xcpot,jspins,rh,exc,grad)
       !***********************************************************************
@@ -203,7 +230,6 @@ CONTAINS
 
    END SUBROUTINE xcpot_alloc_gradients
 
-
 #ifdef CPP_LIBXC
    SUBROUTINE priv_write_info(xc_info)
       IMPLICIT NONE