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remove unused arg in overlap_read
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Jerome Jackson committed Jan 15, 2025
1 parent 9cbfc20 commit 7352346
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Showing 2 changed files with 45 additions and 51 deletions.
39 changes: 33 additions & 6 deletions src/library_extra.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -275,16 +275,43 @@ subroutine overlaps(common_data, istdout, istderr, ierr)
endif

! projections are stored in u_opt
call overlap_read(common_data%kmesh_info, common_data%select_proj, common_data%sitesym, common_data%u_opt, &
common_data%m_matrix_local, common_data%num_bands, common_data%num_kpts, common_data%num_proj, &
common_data%num_wann, common_data%print_output, common_data%print_output%timing_level, cp_pp, &
common_data%gamma_only, common_data%lsitesymmetry, common_data%use_bloch_phases, &
common_data%seedname, istdout, common_data%timer, common_data%dist_kpoints, error, &
common_data%comm)
call overlap_read(common_data%kmesh_info, common_data%select_proj, common_data%u_opt, &
common_data%m_matrix_local, common_data%num_bands, common_data%num_kpts, &
common_data%num_proj, common_data%num_wann, common_data%print_output, &
common_data%print_output%timing_level, cp_pp, common_data%use_bloch_phases, &
common_data%seedname, istdout, common_data%timer, common_data%dist_kpoints, &
error, common_data%comm)
if (allocated(error)) then
call prterr(error, ierr, istdout, istderr, common_data%comm)
return
endif

! Check Mmn(k,b) is symmetric in m and n for gamma_only case
! if (gamma_only) call overlap_check_m_symmetry()
!
! If we don't need to disentangle we can now convert from A to U
! And rotate M accordingly
! Jan 2023, Jerome Jackson, moved overlap_project outside of overlap_read
! if ((.not. disentanglement) .and. (.not. cp_pp) .and. (.not. use_bloch_phases)) then
! if (.not. gamma_only) then
! call overlap_project(sitesym, m_matrix_local, au_matrix, kmesh_info%nnlist, &
! kmesh_info%nntot, num_bands, num_kpts, num_wann, timing_level, &
! lsitesymmetry, stdout, timer, dist_k, error, comm)
! else
! call overlap_project_gamma(m_matrix_local, au_matrix, kmesh_info%nntot, num_wann, &
! timing_level, stdout, timer, error, comm)
! endif
! if (allocated(error)) return
! endif
!
!~[aam]
!~ if( gamma_only .and. use_bloch_phases ) then
!~ write(stdout,'(1x,"+",76("-"),"+")')
!~ write(stdout,'(3x,a)') 'WARNING: gamma_only and use_bloch_phases '
!~ write(stdout,'(3x,a)') ' M must be calculated from *real* Bloch functions'
!~ write(stdout,'(1x,"+",76("-"),"+")')
!~ end if
![ysl-e]
end subroutine overlaps

subroutine read_eigvals(common_data, eigval, istdout, istderr, ierr)
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57 changes: 12 additions & 45 deletions src/overlap.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -149,9 +149,8 @@ subroutine overlap_allocate(a_matrix, m_matrix, m_matrix_local, m_matrix_orig, &
end subroutine overlap_allocate

!================================================!
subroutine overlap_read(kmesh_info, select_projection, sitesym, au_matrix, &
m_matrix_local, num_bands, num_kpts, num_proj, &
num_wann, print_output, timing_level, cp_pp, gamma_only, lsitesymmetry, &
subroutine overlap_read(kmesh_info, select_projection, au_matrix, m_matrix_local, num_bands, &
num_kpts, num_proj, num_wann, print_output, timing_level, cp_pp, &
use_bloch_phases, seedname, stdout, timer, dist_k, error, comm)
!================================================!
!! Read the Mmn and Amn from files
Expand All @@ -161,16 +160,15 @@ subroutine overlap_read(kmesh_info, select_projection, sitesym, au_matrix, &

use w90_io, only: io_stopwatch_start, io_stopwatch_stop
use w90_types, only: kmesh_info_type, print_output_type, timer_list_type
use w90_wannier90_types, only: select_projection_type, sitesym_type
use w90_wannier90_types, only: select_projection_type
use w90_error

implicit none

! arguments
type(kmesh_info_type), intent(in) :: kmesh_info
type(print_output_type), intent(in) :: print_output
type(print_output_type), intent(in) :: print_output
type(select_projection_type), intent(in) :: select_projection
type(sitesym_type), intent(in) :: sitesym
type(timer_list_type), intent(inout) :: timer
type(w90_comm_type), intent(in) :: comm
type(w90_error_type), allocatable, intent(out) :: error
Expand All @@ -184,33 +182,29 @@ subroutine overlap_read(kmesh_info, select_projection, sitesym, au_matrix, &
integer, intent(in) :: timing_level

complex(kind=dp), intent(inout) :: au_matrix(:, :, :)
!complex(kind=dp), intent(inout) :: m_matrix(:, :, :, :)
complex(kind=dp), intent(inout) :: m_matrix_local(:, :, :, :)
!complex(kind=dp), intent(inout) :: m_matrix_orig_local(:, :, :, :)
!complex(kind=dp), intent(inout) :: u_matrix(:, :, :)
!complex(kind=dp), intent(inout) :: u_matrix_opt(:, :, :)

logical, intent(in) :: gamma_only ! used in some now commented code below
logical, intent(in) :: lsitesymmetry
logical, intent(in) :: cp_pp, use_bloch_phases

character(len=50), intent(in) :: seedname
character(len=50), intent(in) :: seedname

! local variables
complex(kind=dp), allocatable :: mmn_tmp(:, :)
real(kind=dp) :: m_real, m_imag, a_real, a_imag

integer, allocatable :: map_kpts(:)
integer :: mmn_in, amn_in, num_mmn, num_amn
integer :: my_node_id
integer :: nb_tmp, nkp_tmp, nntot_tmp, np_tmp, ierr
integer :: nkp, nkp2, nkp_loc, inn, nn, n, m
integer :: nnl, nnm, nnn, ncount
logical :: nn_found
real(kind=dp) :: m_real, m_imag, a_real, a_imag
complex(kind=dp), allocatable :: mmn_tmp(:, :)
character(len=50) :: dummy

logical :: disentanglement
integer :: my_node_id
logical :: nn_found
logical :: on_root = .false.

character(len=50) :: dummy

disentanglement = (num_bands > num_wann)

my_node_id = mpirank(comm)
Expand Down Expand Up @@ -385,33 +379,6 @@ subroutine overlap_read(kmesh_info, select_projection, sitesym, au_matrix, &
timing_level, timer, error, comm)
if (allocated(error)) return

! Check Mmn(k,b) is symmetric in m and n for gamma_only case
! if (gamma_only) call overlap_check_m_symmetry()
!
! If we don't need to disentangle we can now convert from A to U
! And rotate M accordingly
! Jan 2023, Jerome Jackson, moved overlap_project outside of overlap_read
! if ((.not. disentanglement) .and. (.not. cp_pp) .and. (.not. use_bloch_phases)) then
! if (.not. gamma_only) then
! call overlap_project(sitesym, m_matrix_local, au_matrix, kmesh_info%nnlist, &
! kmesh_info%nntot, num_bands, num_kpts, num_wann, timing_level, &
! lsitesymmetry, stdout, timer, dist_k, error, comm)
! else
! call overlap_project_gamma(m_matrix_local, au_matrix, kmesh_info%nntot, num_wann, &
! timing_level, stdout, timer, error, comm)
! endif
! if (allocated(error)) return
! endif
!
!~[aam]
!~ if( gamma_only .and. use_bloch_phases ) then
!~ write(stdout,'(1x,"+",76("-"),"+")')
!~ write(stdout,'(3x,a)') 'WARNING: gamma_only and use_bloch_phases '
!~ write(stdout,'(3x,a)') ' M must be calculated from *real* Bloch functions'
!~ write(stdout,'(1x,"+",76("-"),"+")')
!~ end if
![ysl-e]

deallocate (map_kpts)
if (timing_level > 0) call io_stopwatch_stop('overlap: read', timer)

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