Updated for TSC calculations

quanshengwu · May 13, 2024 · d0d86cb · d0d86cb
1 parent 20015bb
commit d0d86cb
Show file tree

Hide file tree

Showing 2 changed files with 2 additions and 1 deletion.
diff --git a/src/module.f90 b/src/module.f90
@@ -941,7 +941,7 @@ module para
      real(dp), allocatable     :: Rmn_new(:)
      real(dp), allocatable     :: irvec_new(:)
      integer, allocatable     :: irvec_new_int(:)
-     integer, allocatable     :: nrpts_surfacecell
+     integer                  :: nrpts_surfacecell
 
      real(dp),public, save :: Rua_newcell(3) !> three rotated primitive vectors in old coordinate system
      real(dp),public, save :: Rub_newcell(3) !> three rotated primitive vectors in old coordinate system

diff --git a/src/readHmnR.f90 b/src/readHmnR.f90
@@ -361,6 +361,7 @@ subroutine get_hmnr_cell(cell)
 
    allocate(Rmn_old(3))
    allocate(Rmn_new(3))
+   allocate(irvec_new(3))
    allocate(irvec_new_int(3))
 
    ! call cart_direct_real(shift_to_topsurface_cart, shift_vec_direct, cell%lattice)