Add options for sorting b vectors

docs/docs/parameters/postw90-global-parameters.csv

@@ -17,4 +17,5 @@ uHu_formatted,L,"Read a formatted `seedname.uHu` file"
 spn_formatted,L,"Read a formatted `seedname.spn` file"
 berry_curv_unit,S,"Unit of Berry curvature"
 transl_inv,L,"Use Marzari-Vanderbilt formula for wannier centres"
-transl_inv_full,L,"Use translationally-invariant formula for position-related matrix elements"
+transl_inv_full,L,"Use translationally-invariant formula for position-related matrix elements"
+order_b_vectors,L,"Determines whether to sort b vectors or not. Must be true for translation invariance"

docs/docs/parameters/w90-job-parameters.csv

@@ -15,3 +15,4 @@ translate_home_cell,L,"To translate final Wannier centres to home unit cell when
 write_xyz,L,"To write atomic positions and final centres in xyz file format"
 write_vdw_data,L,"To write data for futher processing by w90vdw utility"
 write_hr_diag,L,"To write the diagonal elements of the Hamiltonian in the Wannier basis to `seedname.wout` (in eV)"
+order_b_vectors,L,"Determines whether to sort b vectors or not. Must be true for Stengel-Spaldin functional"

src/library_interface.F90

@@ -485,6 +485,15 @@ subroutine w90_input_reader(common_data, istdout, istderr, ierr)
                                       common_data%gamma_only, common_data%lsitesymmetry, &
                                       common_data%use_bloch_phases, common_data%seedname, &
                                       istdout, error, common_data%comm)
+
+    ! check
+    if ((.not. common_data%kmesh_input%order_b_vectors) .and. &
+        common_data%wann_control%use_ss_functional) then
+      call set_error_input(error, 'Error: If use_ss_functional is true, &
+                           order_b_vector must be true. ', common_data%comm)
+      return
+    endif
+
     if (allocated(error)) then
       call prterr(error, ierr, istdout, istderr, common_data%comm)
       return
@@ -870,7 +879,9 @@ subroutine w90_create_kmesh(common_data, istdout, istderr, ierr)
     endif
 
     if (.not. common_data%gamma_only) then
-      call kmesh_sort(common_data%kmesh_info, common_data%num_kpts, error, common_data%comm)
+      if (common_data%kmesh_input%order_b_vectors) then
+        call kmesh_sort(common_data%kmesh_info, common_data%num_kpts, error, common_data%comm)
+      endif
       if (allocated(error)) then
         call prterr(error, ierr, istdout, istderr, common_data%comm)
         return

src/postw90/postw90.F90

@@ -311,7 +311,9 @@ program postw90
                  num_kpts, gamma_only, stdout, timer, error, comm)
   if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm)
 
-  call kmesh_sort(kmesh_info, num_kpts, error, comm)
+  if (kmesh_data%order_b_vectors) then
+    call kmesh_sort(kmesh_info, num_kpts, error, comm)
+  endif
   if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm)
 
   if (on_root) then

src/postw90/postw90_readwrite.F90

@@ -258,6 +258,14 @@ subroutine w90_postw90_readwrite_read(settings, ws_region, w90_system, exclude_b
     if (allocated(error)) return
     call w90_readwrite_read_atoms(settings, atom_data, real_lattice, bohr, error, comm)
     if (allocated(error)) return
+
+    ! check
+    if (pw90_berry%transl_inv_full .and. (.not. kmesh_input%order_b_vectors)) then
+      call set_error_input(error, 'Error: If transl_inv_full is true, &
+                           order_b_vector must be true. ', comm)
+      return
+    endif
+
   end subroutine w90_postw90_readwrite_read
 
   subroutine w90_postw90_readwrite_readall(settings, w90_system, dis_manifold, fermi_energy_list, &
@@ -386,6 +394,7 @@ subroutine w90_postw90_readwrite_readall(settings, w90_system, dis_manifold, fer
                                                   pw90_extra_io%global_kmesh_set, &
                                                   pw90_extra_io%global_kmesh, error, comm)
     if (allocated(error)) return
+
   end subroutine w90_postw90_readwrite_readall
 
   !================================================!

src/readwrite.F90

@@ -865,6 +865,10 @@ subroutine w90_readwrite_read_kmesh_data(settings, kmesh_input, error, comm)
       kmesh_input%max_shells_aux = 6
     endif
 
+    call w90_readwrite_get_keyword(settings, 'order_b_vectors', found, error, comm, &
+                                   l_value=kmesh_input%order_b_vectors)
+    if (allocated(error)) return
+
     call w90_readwrite_get_keyword(settings, 'kmesh_tol', found, error, comm, &
                                    r_value=kmesh_input%tol)
     if (allocated(error)) return
@@ -1242,6 +1246,7 @@ subroutine w90_readwrite_clear_keywords(settings, comm)
     call w90_readwrite_get_keyword(settings, 'guiding_centres', found, error, comm)
     call w90_readwrite_get_keyword(settings, 'higher_order_n', found, error, comm)
     call w90_readwrite_get_keyword(settings, 'higher_order_nearest_shells', found, error, comm)
+    call w90_readwrite_get_keyword(settings, 'order_b_vectors', found, error, comm)
     call w90_readwrite_get_keyword(settings, 'hr_cutoff', found, error, comm)
     call w90_readwrite_get_keyword(settings, 'hr_plot', found, error, comm)
     call w90_readwrite_get_keyword(settings, 'iprint', found, error, comm)

src/types.F90

@@ -127,6 +127,7 @@ module w90_types
     integer :: num_nnmax_h ! 2*n(4n*2 + 15n + 17)/6
     integer :: higher_order_n = 1
     logical :: higher_order_nearest_shells = .false. ! experimental feature
+    logical :: order_b_vectors = .false. ! Determines wheter to order the b-vectors
     !! A simpler algorithm of determining bvectors
     logical :: skip_B1_tests = .false.
     !! do not check the B1 condition