nsp is function of t_atoms now

types/types_setup.F90

@@ -161,6 +161,8 @@ MODULE m_types_setup
       TYPE(t_utype), ALLOCATABLE::lda_u(:)
       INTEGER, ALLOCATABLE :: relax(:, :) !<(3,ntype)
       INTEGER, ALLOCATABLE :: nflip(:) !<flip magnetisation of this atom
+   CONTAINS
+      procedure :: nsp => calc_nsp_atom
    END TYPE t_atoms
 
    TYPE t_cell
@@ -664,5 +666,12 @@ MODULE m_types_setup
       !---> gwf
 
    END TYPE t_wann
+CONTAINS
+   function calc_nsp_atom(self) result(nsp) 
+      implicit none
+      CLASS(t_atoms),INTENT(IN)      :: self
+      INTEGER                        :: nsp
 
+      nsp = (self%lmaxd+1+MOD(self%lmaxd+1,2))*(2*self%lmaxd+1)
+   end function
 END MODULE m_types_setup

vgen/rotate_mt_den_tofrom_local.f90

@@ -26,9 +26,10 @@ CONTAINS
     REAL    :: rhotot,rho_up,rho_down,theta,phi
     REAL,ALLOCATABLE :: ch(:,:)
     REAL    :: eps=1E-10
-    nsp=(atoms%lmaxd+1+MOD(atoms%lmaxd+1,2))*(2*atoms%lmaxd+1)*atoms%jmtd
-    ALLOCATE(ch(nsp,4),den%theta_mt(nsp,atoms%ntype),den%phi_mt(nsp,atoms%ntype))
-    nsp=nsp/atoms%jmtd
+    nsp=atoms%nsp()
+    ALLOCATE(ch(nsp*atoms%jmtd,4),&
+             den%theta_mt(nsp*atoms%jmtd,atoms%ntype),&
+             den%phi_mt(nsp*atoms%jmtd,atoms%ntype))
     CALL xcpot%init("vwn",.FALSE.,1)
 
     CALL init_mt_grid(nsp,4,atoms,sphhar,xcpot,sym)

vgen/vmt_xc.F90

@@ -79,7 +79,7 @@ CONTAINS
          l_libxc=.true. !libxc!!
       END SELECT
 
-      nsp=(atoms%lmaxd+1+MOD(atoms%lmaxd+1,2))*(2*atoms%lmaxd+1)
+      nsp=atoms%nsp()
       ALLOCATE(ch(nsp*atoms%jmtd,input%jspins))
       IF (xcpot%is_gga()) CALL xcpot%alloc_gradients(SIZE(ch,1),input%jspins,grad)