divergence uncommented; FLEUR does not die; great success :D

main/fleur.F90

@@ -501,12 +501,12 @@ CONTAINS
 
 !    DIVERGENCE
 
-!    CALL divB%init(stars,atoms,sphhar,vacuum,noco,input%jspins,POTDEN_TYPE_DEN)
-!    ALLOCATE(divB%pw_w,mold=divB%pw)
+    CALL divB%init(stars,atoms,sphhar,vacuum,noco,input%jspins,POTDEN_TYPE_DEN)
+    ALLOCATE(divB%pw_w,mold=divB%pw)
     
-!    DO i=1,atoms%ntype
-!       CALL divergence(input%jspins,i,stars%kxc1_fft*stars%kxc2_fft*stars%kxc3_fft,atoms,sphhar,sym,stars,cell,vacuum,noco,xcB,divB)
-!    END DO
+    DO i=1,atoms%ntype
+       CALL divergence(input%jspins,i,stars%kxc1_fft*stars%kxc2_fft*stars%kxc3_fft,atoms,sphhar,sym,stars,cell,vacuum,noco,xcB,divB)
+    END DO
 
 !    CALL vDiv%init(stars,atoms,sphhar,vacuum,noco,1,POTDEN_TYPE_POTCOUL)
 !    ALLOCATE(vDiv%pw_w(SIZE(vDiv%pw,1),size(vDiv%pw,2)))

vgen/divergence.f90

@@ -97,13 +97,13 @@ CONTAINS
    REAL, ALLOCATABLE :: div_temp(:, :)
    INTEGER :: i, nsp
 
-   nsp = 3*ifftxc3
+   nsp = ifftxc3
 !   CALL xcpot%alloc_gradients(ifftxc3,1,gradx)
 !   CALL xcpot%alloc_gradients(ifftxc3,2,gradx)
 !   CALL xcpot%alloc_gradients(ifftxc3,3,gradx)
-   ALLOCATE (gradx%gr(3,nsp,1))
-   ALLOCATE (grady%gr(3,nsp,1))
-   ALLOCATE (gradz%gr(3,nsp,1))
+!   ALLOCATE (gradx%gr(3,nsp,1))
+!   ALLOCATE (grady%gr(3,nsp,1))
+!   ALLOCATE (gradz%gr(3,nsp,1))
 !   ALLOCATE (gradx%agrt(nsp),grady%agrt(nsp),gradz%agrt(nsp))
 !   ALLOCATE (gradx%agru(nsp),grady%agru(nsp),gradz%agru(nsp))
 !   ALLOCATE (gradx%agrd(nsp),grady%agrd(nsp),gradz%agrd(nsp))
@@ -126,8 +126,7 @@ CONTAINS
 !   DEALLOCATE(gradx%agrt,gradx%agru,gradx%agrd,gradx%gggrt,gradx%gggru,gradx%gggrd,gradx%gzgr,gradx%g2rt,gradx%g2ru,gradx%g2rd)
 !   DEALLOCATE(grady%agrt,grady%agru,grady%agrd,grady%gggrt,grady%gggru,grady%gggrd,grady%gzgr,grady%g2rt,grady%g2ru,grady%g2rd)
 !   DEALLOCATE(gradz%agrt,gradz%agru,gradz%agrd,gradz%gggrt,gradz%gggru,gradz%gggrd,gradz%gzgr,gradz%g2rt,gradz%g2ru,gradz%g2rd)
-   
-   print *, ifftxc3
+
    DO i = 1, ifftxc3
          div_temp(i,1)=gradx%gr(1,i,1)+grady%gr(2,i,1)+gradz%gr(3,i,1)
    ENDDO ! i

vgen/pw_tofrom_grid.F90

@@ -233,6 +233,11 @@ CONTAINS
           !Dummy rho (only possible if grad is used for libxc mode)
           !CALL mkgxyz3 (RESHAPE((/0.0/),(/1,1/)),rhd1(0:,:,1),rhd1(0:,:,2),rhd1(0:,:,3),&
           !     rhd2(0:,:,1),rhd2(0:,:,3),rhd2(0:,:,6), rhd2(0:,:,5),rhd2(0:,:,4),rhd2(0:,:,2),grad)
+
+          IF (dograds.and.(.not.PRESENT(xcpot))) THEN
+             ALLOCATE(grad%gr(3,ifftxc3,1))
+          END IF
+
           CALL mkgxyz3 (0*rhd1(0:,:,1),rhd1(0:,:,1),rhd1(0:,:,2),rhd1(0:,:,3),&
                rhd2(0:,:,1),rhd2(0:,:,3),rhd2(0:,:,6), rhd2(0:,:,5),rhd2(0:,:,4),rhd2(0:,:,2),grad)
        END IF