Revert "this doesn't work but tomorrow is homeoffice"

This reverts commit adc0800b.

hybrid/mixedbasis.F90

@@ -280,11 +280,34 @@ CONTAINS
 
             ! Add constant function to l=0 basis and then do a Gram-Schmidt orthonormalization
             IF (l == 0) THEN
-               call add_l0_fun(atoms, hybrid, n_grid_pt, itype, gridf, mpbasis)
-               mpbasis%num_rad_bas_fun(0, itype) = mpbasis%num_rad_bas_fun(0, itype)+1
+
+               ! Check if radbasfn_mt must be reallocated
+               IF (nn + 1 > SIZE(mpbasis%radbasfn_mt, 2)) THEN
+                  allocate(basmhlp(atoms%jmtd, nn + 1, 0:maxval(hybrid%lcutm1), atoms%ntype))
+                  basmhlp(:,1:nn, :,:) = mpbasis%radbasfn_mt
+                  deallocate(mpbasis%radbasfn_mt)
+                  allocate(mpbasis%radbasfn_mt(atoms%jmtd, nn + 1, 0:maxval(hybrid%lcutm1), atoms%ntype))
+                  mpbasis%radbasfn_mt(:,1:nn, :,:) = basmhlp(:,1:nn, :,:)
+                  deallocate(basmhlp)
+               END IF
+
+               mpbasis%radbasfn_mt(:n_grid_pt, nn + 1, 0, itype) = atoms%rmsh(:n_grid_pt, itype)/SQRT(atoms%rmsh(n_grid_pt, itype)**3/3)
+               DO i = nn, 1, -1
+                  DO j = i + 1, nn + 1
+                     mpbasis%radbasfn_mt(:n_grid_pt, i, 0, itype) = mpbasis%radbasfn_mt(:n_grid_pt, i, 0, itype) &
+                                                      - intgrf(mpbasis%radbasfn_mt(:n_grid_pt, i, 0, itype)*mpbasis%radbasfn_mt(:n_grid_pt, j, 0, itype), &
+                                                               atoms%jri, atoms%jmtd, atoms%rmsh, atoms%dx, atoms%ntype, itype, gridf) &
+                                                      *mpbasis%radbasfn_mt(:n_grid_pt, j, 0, itype)
+
+                  END DO
+                  mpbasis%radbasfn_mt(:n_grid_pt, i, 0, itype) = mpbasis%radbasfn_mt(:n_grid_pt, i, 0, itype) &
+                                                   /SQRT(intgrf(mpbasis%radbasfn_mt(:n_grid_pt, i, 0, itype)**2, &
+                                                                atoms%jri, atoms%jmtd, atoms%rmsh, atoms%dx, atoms%ntype, itype, gridf))
+               END DO
+               nn = nn + 1
                deallocate(olap)
-               allocate(olap(mpbasis%num_rad_bas_fun(0, itype),&
-                             mpbasis%num_rad_bas_fun(0, itype)))
+               allocate(olap(nn, nn))
+               mpbasis%num_rad_bas_fun(l, itype) = nn
             END IF
 
             ! Check orthonormality of product basis
@@ -623,8 +646,8 @@ CONTAINS
       use m_types
       implicit none
       type(t_hybrid), intent(in)     :: hybrid
-      integer, intent(in)            :: l, itype, n_radbasfn
-      real, intent(inout)            :: eig(:), eigv(:,:)
+      integer, intent(in)          :: l, itype, n_radbasfn
+      real, intent(inout)          :: eig(:), eigv(:,:)
       type(t_mpbasis), intent(inout) :: mpbasis
 
       integer              :: num_radbasfn, i_bas
@@ -660,46 +683,4 @@ CONTAINS
             = MATMUL(mpbasis%radbasfn_mt(i, 1:n_radbasfn, l, itype), eigv(:,1:nn))/SQRT(eig(:nn))
       END DO
    end subroutine trafo_to_orthonorm_bas
-
-   subroutine add_l0_fun(atoms, hybrid, n_grid_pt, itype, gridf, mpbasis)
-      use m_types
-      USE m_intgrf, ONLY: intgrf
-      implicit none
-      type(t_atoms), intent(in)       :: atoms
-      type(t_hybrid), intent(in)      :: hybrid
-      integer, intent(in)             :: n_grid_pt, itype
-      real, intent(in)                :: gridf(:,:)
-      type(t_mpbasis), intent(inout)  :: mpbasis
-
-      integer                         :: nn, i, j
-      REAL, ALLOCATABLE               ::  basmhlp(:,:,:,:)
-
-      nn = mpbasis%num_rad_bas_fun(0, itype)
-      ! Check if radbasfn_mt must be reallocated
-      IF (nn + 1 > SIZE(mpbasis%radbasfn_mt, 2)) THEN
-         allocate(basmhlp(atoms%jmtd, nn + 1, 0:maxval(hybrid%lcutm1), atoms%ntype))
-         basmhlp(:,1:nn, :,:) = mpbasis%radbasfn_mt
-         deallocate(mpbasis%radbasfn_mt)
-         allocate(mpbasis%radbasfn_mt(atoms%jmtd, nn + 1, 0:maxval(hybrid%lcutm1), atoms%ntype))
-         mpbasis%radbasfn_mt(:,1:nn, :,:) = basmhlp(:,1:nn, :,:)
-         deallocate(basmhlp)
-      END IF
-
-      mpbasis%radbasfn_mt(:n_grid_pt, nn + 1, 0, itype) = atoms%rmsh(:n_grid_pt, itype)/SQRT(atoms%rmsh(n_grid_pt, itype)**3/3)
-      DO i = nn, 1, -1
-         DO j = i + 1, nn + 1
-            mpbasis%radbasfn_mt(:n_grid_pt, i, 0, itype) = mpbasis%radbasfn_mt(:n_grid_pt, i, 0, itype) &
-                                             - intgrf(mpbasis%radbasfn_mt(:n_grid_pt, i, 0, itype)*mpbasis%radbasfn_mt(:n_grid_pt, j, 0, itype), &
-                                                      atoms%jri, atoms%jmtd, atoms%rmsh, atoms%dx, atoms%ntype, itype, gridf) &
-                                             *mpbasis%radbasfn_mt(:n_grid_pt, j, 0, itype)
-
-         END DO
-         mpbasis%radbasfn_mt(:n_grid_pt, i, 0, itype) = mpbasis%radbasfn_mt(:n_grid_pt, i, 0, itype) &
-                                          /SQRT(intgrf(mpbasis%radbasfn_mt(:n_grid_pt, i, 0, itype)**2, &
-                                                       atoms%jri, atoms%jmtd, atoms%rmsh, atoms%dx, atoms%ntype, itype, gridf))
-      END DO
-      nn = nn + 1
-
-      mpbasis%num_rad_bas_fun(0, itype) = nn
-   end subroutine add_l0_fun
 END MODULE m_mixedbasis