code cleanup and removal of appendix 'io_extra_type'

src/disentangle.F90

@@ -136,8 +136,8 @@ subroutine dis_main(dis_control, dis_spheres, dis_manifold, kmesh_info, kpt_latt
 
     ! Set up energy windows
     if (dis_manifold%frozen_proj) then
-      call dis_windows_proj(dis_manifold, eigval_opt, a_matrix, m_matrix_orig_local, kpt_latt, &
-                            recip_lattice, indxfroz, indxnfroz, ndimfroz, dis_manifold%nfirstwin, &
+      call dis_windows_proj(dis_manifold, eigval_opt, a_matrix, m_matrix_orig_local, &
+                            indxfroz, indxnfroz, ndimfroz, dis_manifold%nfirstwin, &
                             print_output%iprint, kmesh_info%nnlist, kmesh_info%nntot, num_bands, &
                             num_kpts, num_wann, print_output%timing_level, lfrozen, linner, &
                             on_root, stdout, dist_k, global_k, my_node_id, timer, error, comm)
@@ -1182,7 +1182,7 @@ subroutine dis_windows(dis_spheres, dis_manifold, eigval_opt, kpt_latt, recip_la
   end subroutine dis_windows
 
   subroutine dis_windows_proj(dis_manifold, eigval_opt, a_matrix, m_matrix_orig_local, &
-                              kpt_latt, recip_lattice, indxfroz, indxnfroz, ndimfroz, nfirstwin, iprint, nnlist, &
+                              indxfroz, indxnfroz, ndimfroz, nfirstwin, iprint, nnlist, &
                               nntot, num_bands, num_kpts, num_wann, timing_level, lfrozen, &
                               linner, on_root, stdout, dist_k, global_k, my_node_id, timer, error, comm)
     !==================================================================!
@@ -1242,7 +1242,6 @@ subroutine dis_windows_proj(dis_manifold, eigval_opt, a_matrix, m_matrix_orig_lo
 
     complex(kind=dp), intent(inout) :: a_matrix(:, :, :)
     complex(kind=dp), intent(inout) :: m_matrix_orig_local(:, :, :, :)
-    real(kind=dp), intent(in) :: kpt_latt(3, num_kpts), recip_lattice(3, 3)
     real(kind=dp), intent(inout) :: eigval_opt(:, :)
 
     logical, intent(in) :: on_root
@@ -1257,7 +1256,7 @@ subroutine dis_windows_proj(dis_manifold, eigval_opt, a_matrix, m_matrix_orig_lo
     !                     orignal outter window, and to generate a new outter window.
     !                     (equals 1 if it is the bottom of outer window)
 
-    integer :: nkp, nn, nkp2, nkp_global, ierr
+    integer :: nkp, nn, nkp2, nkp_global
     integer :: i, j, k, l
     real(kind=dp) :: projs(num_bands)
     integer :: invindxkeep(num_bands)

src/library_extra.F90

@@ -70,7 +70,7 @@ subroutine input_reader_special(common_data, seedname, istdout, istderr, ierr)
     use w90_error_base, only: w90_error_type
     use w90_error, only: set_error_input, set_error_fatal, set_error_alloc
     use w90_readwrite, only: w90_readwrite_in_file, w90_readwrite_clean_infile
-    use w90_wannier90_readwrite, only: w90_wannier90_readwrite_read_special, w90_extra_io_type
+    use w90_wannier90_readwrite, only: w90_wannier90_readwrite_read_special
 
     implicit none
 
@@ -370,19 +370,15 @@ subroutine write_chkpt(common_data, label, istdout, istderr, ierr)
       return
     endif
 
-    u(:, :, :) = 0.d0
-    uopt(:, :, :) = 0.d0
+    u(:, :, :) = common_data%u_matrix
+    uopt(:, :, :) = common_data%u_opt
     m(:, :, :, :) = 0.d0
 
     do ikl = 1, nkrank
       ikg = global_k(ikl)
-      u(:, :, ikg) = common_data%u_matrix(:, :, ikl)
-      uopt(:, :, ikg) = common_data%u_opt(:, :, ikl)
       m(:, :, :, ikg) = common_data%m_matrix_local(1:nw, 1:nw, :, ikl)
     enddo
 
-    call comms_reduce(u(1, 1, 1), nw*nw*nk, 'SUM', error, common_data%comm)
-    call comms_reduce(uopt(1, 1, 1), nb*nw*nk, 'SUM', error, common_data%comm)
     call comms_reduce(m(1, 1, 1, 1), nw*nw*nn*nk, 'SUM', error, common_data%comm)
     if (allocated(error)) then
       call prterr(error, ierr, istdout, istderr, common_data%comm)

src/library_interface.F90

@@ -223,7 +223,7 @@ subroutine w90_input_setopt(common_data, seedname, istdout, istderr, ierr)
     use w90_comms, only: w90_comm_type, valid_communicator
     use w90_kmesh, only: kmesh_get
     use w90_wannier90_readwrite, only: w90_wannier90_readwrite_read, &
-      w90_wannier90_readwrite_read_special, w90_extra_io_type
+      w90_wannier90_readwrite_read_special
 
     implicit none
 
@@ -235,7 +235,6 @@ subroutine w90_input_setopt(common_data, seedname, istdout, istderr, ierr)
 
     ! local variables
     type(w90_error_type), allocatable :: error
-    type(w90_extra_io_type) :: io_params
     logical :: cp_pp, disentanglement
 
     ierr = 0
@@ -333,7 +332,7 @@ subroutine w90_input_setopt(common_data, seedname, istdout, istderr, ierr)
                                       common_data%wvfn_read, common_data%wann_control, &
                                       common_data%real_space_ham, common_data%kpoint_path, &
                                       common_data%w90_system, common_data%tran, &
-                                      common_data%print_output, common_data%wann_plot, io_params, &
+                                      common_data%print_output, common_data%wann_plot, &
                                       common_data%ws_region, common_data%real_lattice, &
                                       common_data%w90_calculation, common_data%physics%bohr, &
                                       common_data%sitesym%symmetrize_eps, common_data%num_bands, &
@@ -361,7 +360,7 @@ subroutine w90_input_reader(common_data, istdout, istderr, ierr)
     use w90_error_base, only: w90_error_type
     use w90_error, only: set_error_input, set_error_fatal, set_error_alloc, code_mpi
     use w90_readwrite, only: w90_readwrite_in_file, w90_readwrite_clean_infile
-    use w90_wannier90_readwrite, only: w90_wannier90_readwrite_read, w90_extra_io_type
+    use w90_wannier90_readwrite, only: w90_wannier90_readwrite_read
 
     implicit none
 
@@ -372,7 +371,6 @@ subroutine w90_input_reader(common_data, istdout, istderr, ierr)
 
     ! local variables
     type(w90_error_type), allocatable :: error
-    type(w90_extra_io_type) :: io_params
     logical :: cp_pp
 
     ierr = 0
@@ -408,7 +406,7 @@ subroutine w90_input_reader(common_data, istdout, istderr, ierr)
                                       common_data%wvfn_read, common_data%wann_control, &
                                       common_data%real_space_ham, common_data%kpoint_path, &
                                       common_data%w90_system, common_data%tran, &
-                                      common_data%print_output, common_data%wann_plot, io_params, &
+                                      common_data%print_output, common_data%wann_plot, &
                                       common_data%ws_region, common_data%real_lattice, &
                                       common_data%w90_calculation, common_data%physics%bohr, &
                                       common_data%sitesym%symmetrize_eps, common_data%num_bands, &
@@ -1157,7 +1155,7 @@ end subroutine w90_set_comm
   subroutine input_print_details(common_data, istdout, istderr, ierr)
     use w90_error_base, only: w90_error_type
     use w90_readwrite, only: w90_readwrite_write_header
-    use w90_wannier90_readwrite, only: w90_wannier90_readwrite_write, w90_extra_io_type
+    use w90_wannier90_readwrite, only: w90_wannier90_readwrite_write
     use w90_comms, only: mpisize, mpirank
 
     implicit none
@@ -1169,7 +1167,6 @@ subroutine input_print_details(common_data, istdout, istderr, ierr)
 
     ! local variables
     type(w90_error_type), allocatable :: error
-    type(w90_extra_io_type) :: io_params ! what is this? fixme
     integer :: mpi_size
 
     ierr = 0
@@ -1194,7 +1191,7 @@ subroutine input_print_details(common_data, istdout, istderr, ierr)
                                        common_data%select_proj, common_data%kpoint_path, &
                                        common_data%tran, common_data%print_output, &
                                        common_data%wannier_data, &
-                                       common_data%wann_plot, io_params, &
+                                       common_data%wann_plot, &
                                        common_data%w90_calculation, common_data%real_lattice, &
                                        common_data%sitesym%symmetrize_eps, common_data%mp_grid, &
                                        common_data%num_bands, common_data%num_kpts, &

src/plot.F90

@@ -419,7 +419,7 @@ subroutine plot_interpolate_bands(mp_grid, real_lattice, band_plot, kpoint_path,
     character(len=20), allocatable :: ctemp(:)
 
     ! mpi variables
-    integer ::  my_node_id, num_nodes, size_rdist, size_ndeg
+    integer ::  my_node_id, num_nodes
     logical ::  on_root
     integer, allocatable :: counts(:)
     integer, allocatable :: displs(:)

src/readwrite.F90

@@ -3564,28 +3564,38 @@ subroutine w90_readwrite_get_range_vector(settings, keyword, found, length, lcou
     return
   end subroutine w90_readwrite_get_range_vector
 
-  subroutine w90_readwrite_get_centre_constraints(settings, ccentres_frac, ccentres_cart, &
+  subroutine w90_readwrite_get_centre_constraints(settings, ccentres_cart, &
                                                   proj_site, num_wann, real_lattice, error, comm)
     !================================================!
     !!  assigns projection centres as default centre constraints and global
     !!  Lagrange multiplier as individual Lagrange multipliers then reads
     !!  the centre_constraints block for individual centre constraint parameters
     !
     !================================================!
-    use w90_error, only: w90_error_type, set_error_input
+    use w90_error, only: w90_error_type, set_error_input, set_error_alloc, set_error_dealloc
     use w90_utility, only: utility_frac_to_cart
     implicit none
-    real(kind=dp), intent(inout) :: ccentres_frac(:, :), ccentres_cart(:, :)
+
+    ! arguments
+    real(kind=dp), intent(inout) :: ccentres_cart(:, :)
     real(kind=dp), intent(in) :: proj_site(:, :)
     integer, intent(in) :: num_wann
     real(kind=dp), intent(in) :: real_lattice(3, 3)
     type(w90_error_type), allocatable, intent(out) :: error
     type(w90_comm_type), intent(in) :: comm
     type(settings_type), intent(inout) :: settings
 
-    integer :: loop1, index1, constraint_num, loop2
+    ! local variables
+    integer :: loop1, index1, constraint_num, loop2, ierr
     integer :: column, start, finish, wann
     character(len=maxlen) :: dummy
+    real(kind=dp), allocatable :: ccentres_frac(:, :)
+
+    allocate (ccentres_frac(num_wann, 3), stat=ierr)
+    if (ierr /= 0) then
+      call set_error_alloc(error, 'Error allocating ccentres_frac in w90_readwrite_get_centre_constraints', comm)
+      return
+    endif
 
     do loop1 = 1, num_wann
       do loop2 = 1, 3
@@ -3655,6 +3665,12 @@ subroutine w90_readwrite_get_centre_constraints(settings, ccentres_frac, ccentre
       call utility_frac_to_cart(ccentres_frac(loop1, :), &
                                 ccentres_cart(loop1, :), real_lattice)
     end do
+
+    deallocate (ccentres_frac, stat=ierr)
+    if (ierr /= 0) then
+      call set_error_dealloc(error, 'Error deallocating ccentres_frac in w90_readwrite_get_centre_constraints', comm)
+      return
+    endif
   end subroutine w90_readwrite_get_centre_constraints
 
   !================================================!