fix for last commit; derivatives are now a tad more general

types/types_xcpot.F90

@@ -12,7 +12,7 @@
 !! In addition to overloading the t_xcpot datatype also mpi_bc_xcpot must be adjusted
 !! for additional implementations.
 MODULE m_types_xcpot
-   use m_types_potden
+   USE m_types_potden
    IMPLICIT NONE
    PRIVATE
    PUBLIC           :: t_xcpot,t_gradients
@@ -69,8 +69,8 @@ MODULE m_types_xcpot
       REAL,ALLOCATABLE :: laplace(:,:)
    END TYPE t_gradients
 CONTAINS
-   subroutine kED_alloc_mt(kED,nsp_x_jmtd, jspins, n_start, n_types, n_stride)
-      implicit none
+   SUBROUTINE kED_alloc_mt(kED,nsp_x_jmtd, jspins, n_start, n_types, n_stride)
+      IMPLICIT NONE
       class(t_kinED), intent(inout)   :: kED
       integer, intent(in)            :: nsp_x_jmtd, jspins, n_start, n_types, n_stride
       integer                        :: cnt, n

vgen/mt_grad_on_grid.F90

@@ -63,7 +63,7 @@ CONTAINS
       ALLOCATE (ylhtf, MOLD=ylh)
       
       !Calculate the required lattice harmonics and their derivatives:
-      CALL lhglptg(sphhar, atoms, rx, atoms%nsp(), xcpot%xcpot_needs_grad(), sym, &
+      CALL lhglptg(sphhar, atoms, rx, atoms%nsp(), xcpot%needs_grad(), sym, &
                       ylh, thet, phi, ylht, ylhtt, ylhf, ylhff, ylhtf)
       
       nd = atoms%ntypsy(SUM(atoms%neq(:n - 1)) + 1)

vgen/pw_tofrom_grid.F90

@@ -73,7 +73,7 @@ CONTAINS
     USE m_fft3dxc
     USE m_fft3d
     USE m_types
-    use m_constants
+    USE m_constants
     IMPLICIT NONE
     LOGICAL,INTENT(IN)            :: dograds
     INTEGER,INTENT(IN)            :: jspins
@@ -215,8 +215,21 @@ CONTAINS
              ENDDO !jdm
           ENDDO   !idm 
        END IF
-       CALL alloc_gradients(ifftxc3,jspins,grad)
- 
+
+       !!!!!!!THIS IS A QUICKFIX! TO BE REMOVED ASAP!!!!!!!!!
+       !A. Neukirchen 25.09.19
+       IF (allocated(grad%agrt)) THEN
+          DEALLOCATE(grad%agrt,grad%agru,grad%agrd)
+          DEALLOCATE(grad%g2ru,grad%g2rd,grad%gggrt)
+          DEALLOCATE(grad%gggru,grad%gzgr,grad%g2rt)
+          DEALLOCATE(grad%gggrd,grad%grgru,grad%grgrd)
+       ENDIF
+
+       ALLOCATE(grad%agrt(ifftxc3),grad%agru(ifftxc3),grad%agrd(ifftxc3))
+       ALLOCATE(grad%g2ru(ifftxc3),grad%g2rd(ifftxc3),grad%gggrt(ifftxc3))
+       ALLOCATE(grad%gggru(ifftxc3),grad%gzgr(ifftxc3),grad%g2rt(ifftxc3))
+       ALLOCATE(grad%gggrd(ifftxc3),grad%grgru(ifftxc3),grad%grgrd(ifftxc3))
+       !!!!!!!!!
        !
        !     calculate the quantities such as abs(grad(rho)),.. used in
        !     evaluating the gradient contributions to potential and energy.