add logic to read total number of bands (to be used with exclude_bands)

src/readwrite.F90

@@ -67,6 +67,7 @@ module w90_readwrite
   public :: w90_readwrite_read_mp_grid
   public :: w90_readwrite_read_num_bands
   public :: w90_readwrite_read_num_wann
+  public :: w90_readwrite_read_total_bands
   public :: w90_readwrite_read_system
   public :: w90_readwrite_read_units
   public :: w90_readwrite_read_verbosity
@@ -191,6 +192,31 @@ subroutine w90_readwrite_read_num_wann(settings, num_wann, error, comm)
     endif
   end subroutine w90_readwrite_read_num_wann
 
+  ! fixme
+  subroutine w90_readwrite_read_total_bands(settings, num_wann, error, comm)
+    use w90_error, only: w90_error_type, set_error_input
+    implicit none
+    integer, intent(inout) :: num_wann
+    type(w90_error_type), allocatable, intent(out) :: error
+    type(w90_comm_type), intent(in) :: comm
+    type(settings_type), intent(inout) :: settings
+
+    logical :: found
+    num_wann = 0
+
+    call w90_readwrite_get_keyword(settings, 'total_bands', found, error, comm, i_value=num_wann)
+    if (allocated(error)) return
+
+    !if (.not. found) then
+    !  call set_error_input(error, 'Error: You must specify num_wann', comm)
+    !  return
+    !endif
+    if (num_wann <= 0) then
+      call set_error_input(error, 'Error: num_wann must be greater than zero', comm)
+      return
+    endif
+  end subroutine w90_readwrite_read_total_bands
+
   subroutine w90_readwrite_read_distk(settings, distk, nkin, error, comm)
     ! read distribution of kpoints
     use w90_error, only: w90_error_type, set_error_input, set_error_alloc
@@ -1155,6 +1181,7 @@ subroutine w90_readwrite_clear_keywords(settings, comm)
     call w90_readwrite_get_keyword(settings, 'spinors', found, error, comm)
     call w90_readwrite_get_keyword(settings, 'symmetrize_eps', found, error, comm)
     call w90_readwrite_get_keyword(settings, 'timing_level', found, error, comm)
+    call w90_readwrite_get_keyword(settings, 'total_bands', found, error, comm)
     call w90_readwrite_get_keyword(settings, 'tran_easy_fix', found, error, comm)
     call w90_readwrite_get_keyword(settings, 'tran_energy_step', found, error, comm)
     call w90_readwrite_get_keyword(settings, 'tran_group_threshold', found, error, comm)
@@ -1215,7 +1242,11 @@ subroutine w90_readwrite_clear_keywords(settings, comm)
     call w90_readwrite_get_range_vector(settings, 'shell_list', found, lx, .true., error, comm)
     if (allocated(lxa)) deallocate (lxa); allocate (lxa(lx))
     call w90_readwrite_get_range_vector(settings, 'shell_list', found, lx, .false., error, comm, lxa)
-    call w90_readwrite_read_exclude_bands(settings, lxa, lx, error, comm)
+    call w90_readwrite_get_range_vector(settings, 'exclude_bands', found, lx, .true., error, comm)
+    if (allocated(lxa)) deallocate (lxa); allocate (lxa(lx))
+    call w90_readwrite_get_range_vector(settings, 'exclude_bands', found, lx, .false., error, comm, lxa)
+
+    !call w90_readwrite_read_exclude_bands(settings, lxa, lx, error, comm)
     ! ends list of wannier.x keywords
 
     ! keywords for postw90.x
@@ -3713,7 +3744,7 @@ subroutine w90_readwrite_get_projections(settings, num_proj, atom_data, num_wann
       endif
 
     elseif (allocated(settings%entries)) then ! reading from setopt
-      do loop = 1, settings%num_entries  ! this means the first occurance of the variable in settings is used
+      do loop = 1, settings%num_entries
         if (settings%entries(loop)%keyword == 'projections') then
           counter = counter + 1
           if (settings%entries(loop)%txtdata == 'bohr') lconvert = .true.

src/wannier90_readwrite.F90

@@ -52,6 +52,7 @@ subroutine w90_wannier90_readwrite_read_special(settings, atom_data, kmesh_input
                                                   kpt_latt, wann_control, proj, proj_input, &
                                                   select_proj, w90_system, w90_calculation, &
                                                   real_lattice, bohr, mp_grid, num_bands, &
+                                                  exclude_bands, &
                                                   num_kpts, num_proj, num_wann, gamma_only, &
                                                   lhasproj, use_bloch_phases, distk, stdout, &
                                                   error, comm)
@@ -83,6 +84,7 @@ subroutine w90_wannier90_readwrite_read_special(settings, atom_data, kmesh_input
     type(wann_control_type), intent(inout) :: wann_control
     type(w90_calculation_type), intent(inout) :: w90_calculation !check if really needed??
 
+    integer, allocatable, intent(inout) :: exclude_bands(:)
     integer, allocatable, intent(inout) :: distk(:)
     integer, intent(inout) :: mp_grid(3)
     integer, intent(inout) :: num_bands
@@ -103,6 +105,7 @@ subroutine w90_wannier90_readwrite_read_special(settings, atom_data, kmesh_input
     logical :: disentanglement
     real(kind=dp) :: inv_lattice(3, 3)
     integer :: ip
+    integer :: num_exclude_bands, total_bands
 
     call w90_readwrite_read_lattice(settings, real_lattice, bohr, error, comm)
     if (allocated(error)) return
@@ -113,8 +116,21 @@ subroutine w90_wannier90_readwrite_read_special(settings, atom_data, kmesh_input
     call w90_readwrite_read_num_wann(settings, num_wann, error, comm)
     if (allocated(error)) return
 
-    call w90_readwrite_read_num_bands(settings, .false., num_bands, num_wann, stdout, error, comm)
+    call w90_readwrite_read_exclude_bands(settings, exclude_bands, num_exclude_bands, error, comm)
+    if (allocated(error)) return
+
+    total_bands = 0
+    call w90_readwrite_read_total_bands(settings, total_bands, error, comm)
     if (allocated(error)) return
+
+    if (total_bands > 0) then
+      num_bands = total_bands - num_exclude_bands
+    else
+      ! fixme, flag up that it is a mistake to set total bands and num_bands
+      call w90_readwrite_read_num_bands(settings, .false., num_bands, num_wann, stdout, error, comm)
+      if (allocated(error)) return
+    endif
+
     disentanglement = (num_bands > num_wann)
 
     num_proj = num_wann !default, no projections specified
@@ -155,7 +171,7 @@ end subroutine w90_wannier90_readwrite_read_special
 
   !================================================!
   subroutine w90_wannier90_readwrite_read(settings, band_plot, dis_control, dis_spheres, &
-                                          dis_manifold, exclude_bands, fermi_energy_list, &
+                                          dis_manifold, fermi_energy_list, &
                                           fermi_surface_data, &
                                           output_file, wvfn_read, wann_control, &
                                           real_space_ham, kpoint_path, w90_system, &
@@ -202,7 +218,6 @@ subroutine w90_wannier90_readwrite_read(settings, band_plot, dis_control, dis_sp
     type(ws_region_type), intent(inout) :: ws_region
     type(wvfn_read_type), intent(inout) :: wvfn_read
 
-    integer, allocatable, intent(inout) :: exclude_bands(:)
     integer, intent(inout) :: num_bands
     integer, intent(inout) :: num_kpts
     integer, intent(inout) :: num_wann
@@ -259,8 +274,8 @@ subroutine w90_wannier90_readwrite_read(settings, band_plot, dis_control, dis_sp
       !call w90_readwrite_read_num_wann(settings, num_wann, error, comm)
       !if (allocated(error)) return
 
-      call w90_readwrite_read_exclude_bands(settings, exclude_bands, num_exclude_bands, error, comm)
-      if (allocated(error)) return
+      !call w90_readwrite_read_exclude_bands(settings, exclude_bands, num_exclude_bands, error, comm)
+      !if (allocated(error)) return
 
       !call w90_readwrite_read_num_bands(settings, .false., num_bands, num_wann, stdout, error, comm)
       !if (allocated(error)) return