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more sane way to set options
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Jerome Jackson committed Jun 16, 2023
1 parent 5c141af commit 6a0761c
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Showing 3 changed files with 118 additions and 71 deletions.
183 changes: 116 additions & 67 deletions src/library_interface.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -117,7 +117,6 @@ module w90_library
public :: input_reader
public :: input_reader_special
public :: input_setopt
public :: input_setopt_special
public :: overlaps !to standalone driver (just reads a file)
public :: plot_files
public :: print_times
Expand Down Expand Up @@ -340,6 +339,7 @@ end subroutine read_chkpt
subroutine input_setopt(common_data, wannier_data, seedname, istdout, istderr, ierr)
use w90_wannier90_readwrite, only: w90_wannier90_readwrite_read, w90_wannier90_readwrite_read_special, w90_extra_io_type
use w90_error_base, only: w90_error_type
use w90_error, only: set_error_alloc
use w90_comms, only: mpirank, comms_sync_err

implicit none
Expand All @@ -354,66 +354,13 @@ subroutine input_setopt(common_data, wannier_data, seedname, istdout, istderr, i
! local
type(w90_error_type), allocatable :: error
type(w90_extra_io_type) :: io_params
logical :: cp_pp
logical :: cp_pp, disentanglement

if (allocated(common_data%settings%entries) .and. allocated(common_data%settings%in_data)) then
if (allocated(common_data%settings%in_data)) then
write (istderr, *) ' readinput and setopt clash'
stop
endif

ierr = 0
call w90_wannier90_readwrite_read(common_data%settings, common_data%atom_data, wannier_data%band_plot, &
wannier_data%dis_control, wannier_data%dis_spheres, common_data%dis_manifold, &
common_data%exclude_bands, common_data%fermi_energy_list, &
wannier_data%fermi_surface_data, common_data%kmesh_input, &
common_data%kmesh_info, common_data%kpt_latt, wannier_data%output_file, &
wannier_data%wvfn_read, wannier_data%wann_control, wannier_data%proj, &
wannier_data%proj_input, wannier_data%real_space_ham, wannier_data%select_proj, &
common_data%kpoint_path, common_data%w90_system, wannier_data%tran, &
common_data%print_output, wannier_data%wann_plot, io_params, &
common_data%ws_region, wannier_data%w90_calculation, &
common_data%real_lattice, common_data%physics%bohr, &
wannier_data%sitesym%symmetrize_eps, common_data%mp_grid, &
common_data%num_bands, common_data%num_kpts, wannier_data%num_proj, &
common_data%num_wann, wannier_data%optimisation, wannier_data%calc_only_A, &
cp_pp, common_data%gamma_only, wannier_data%lhasproj, &
wannier_data%lsitesymmetry, wannier_data%use_bloch_phases, seedname, &
istdout, error, common_data%comm)
if (allocated(error)) then
call prterr(error, ierr, istdout, istderr, common_data%comm)
return
endif

if (mpirank(common_data%comm) /= 0) common_data%print_output%iprint = 0 ! supress printing non-rank-0

common_data%seedname = seedname

! clear any settings (from settings interface --entries--)
if (allocated(common_data%settings%entries)) deallocate (common_data%settings%entries)

end subroutine input_setopt

subroutine input_setopt_special(common_data, wannier_data, seedname, istdout, istderr, ierr)
use w90_readwrite, only: w90_readwrite_read_final_alloc
use w90_wannier90_readwrite, only: w90_wannier90_readwrite_read, w90_wannier90_readwrite_read_special, w90_extra_io_type
use w90_error_base, only: w90_error_type
use w90_error, only: set_error_alloc
use w90_comms, only: mpirank, comms_sync_err

implicit none

! arguments
character(len=*), intent(in) :: seedname
integer, intent(in) :: istdout, istderr
integer, intent(out) :: ierr
type(lib_common_type), intent(inout) :: common_data
type(lib_wannier_type), intent(inout) :: wannier_data

! local
type(w90_error_type), allocatable :: error
type(w90_extra_io_type) :: io_params
logical :: cp_pp, disentanglement

ierr = 0
call w90_wannier90_readwrite_read_special(common_data%settings, common_data%atom_data, wannier_data%band_plot, &
wannier_data%dis_control, wannier_data%dis_spheres, common_data%dis_manifold, &
Expand Down Expand Up @@ -470,20 +417,44 @@ subroutine input_setopt_special(common_data, wannier_data, seedname, istdout, is
endif
common_data%wannier_data%spreads = 0.0_dp

common_data%seedname = seedname
! all other variables
ierr = 0
call w90_wannier90_readwrite_read(common_data%settings, common_data%atom_data, wannier_data%band_plot, &
wannier_data%dis_control, wannier_data%dis_spheres, common_data%dis_manifold, &
common_data%exclude_bands, common_data%fermi_energy_list, &
wannier_data%fermi_surface_data, common_data%kmesh_input, &
common_data%kmesh_info, common_data%kpt_latt, wannier_data%output_file, &
wannier_data%wvfn_read, wannier_data%wann_control, wannier_data%proj, &
wannier_data%proj_input, wannier_data%real_space_ham, wannier_data%select_proj, &
common_data%kpoint_path, common_data%w90_system, wannier_data%tran, &
common_data%print_output, wannier_data%wann_plot, io_params, &
common_data%ws_region, wannier_data%w90_calculation, &
common_data%real_lattice, common_data%physics%bohr, &
wannier_data%sitesym%symmetrize_eps, common_data%mp_grid, &
common_data%num_bands, common_data%num_kpts, wannier_data%num_proj, &
common_data%num_wann, wannier_data%optimisation, wannier_data%calc_only_A, &
cp_pp, common_data%gamma_only, wannier_data%lhasproj, &
wannier_data%lsitesymmetry, wannier_data%use_bloch_phases, seedname, &
istdout, error, common_data%comm)
if (allocated(error)) then
call prterr(error, ierr, istdout, istderr, common_data%comm)
return
endif

if (mpirank(common_data%comm) /= 0) common_data%print_output%iprint = 0 ! supress printing non-rank-0

common_data%seedname = seedname

! clear any settings (from settings interface --entries--)
if (allocated(common_data%settings%entries)) deallocate (common_data%settings%entries)

end subroutine input_setopt_special
end subroutine input_setopt

subroutine input_reader(common_data, wannier_data, seedname, istdout, istderr, ierr)
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_error_base, only: w90_error_type
use w90_error, only: set_error_input, set_error_fatal
use w90_error, only: set_error_input, set_error_fatal, set_error_alloc
use w90_comms, only: mpirank, comms_sync_err

implicit none
Expand All @@ -497,7 +468,8 @@ subroutine input_reader(common_data, wannier_data, seedname, istdout, istderr, i

! local
type(w90_error_type), allocatable :: error
!logical :: cp_pp ! ? when used?
type(w90_extra_io_type) :: io_params
logical :: cp_pp

ierr = 0

Expand All @@ -515,11 +487,33 @@ subroutine input_reader(common_data, wannier_data, seedname, istdout, istderr, i
endif

! set options corresponding to string array from .win file
call input_setopt(common_data, wannier_data, seedname, istdout, istderr, ierr)
if (ierr /= 0) then
ierr = 0
call w90_wannier90_readwrite_read(common_data%settings, common_data%atom_data, wannier_data%band_plot, &
wannier_data%dis_control, wannier_data%dis_spheres, common_data%dis_manifold, &
common_data%exclude_bands, common_data%fermi_energy_list, &
wannier_data%fermi_surface_data, common_data%kmesh_input, &
common_data%kmesh_info, common_data%kpt_latt, wannier_data%output_file, &
wannier_data%wvfn_read, wannier_data%wann_control, wannier_data%proj, &
wannier_data%proj_input, wannier_data%real_space_ham, wannier_data%select_proj, &
common_data%kpoint_path, common_data%w90_system, wannier_data%tran, &
common_data%print_output, wannier_data%wann_plot, io_params, &
common_data%ws_region, wannier_data%w90_calculation, &
common_data%real_lattice, common_data%physics%bohr, &
wannier_data%sitesym%symmetrize_eps, common_data%mp_grid, &
common_data%num_bands, common_data%num_kpts, wannier_data%num_proj, &
common_data%num_wann, wannier_data%optimisation, wannier_data%calc_only_A, &
cp_pp, common_data%gamma_only, wannier_data%lhasproj, &
wannier_data%lsitesymmetry, wannier_data%use_bloch_phases, seedname, &
istdout, error, common_data%comm)
if (allocated(error)) then
call prterr(error, ierr, istdout, istderr, common_data%comm)
return
endif

if (mpirank(common_data%comm) /= 0) common_data%print_output%iprint = 0 ! supress printing non-rank-0

common_data%seedname = seedname

! remove any remaining acceptable keywords; anything that remains is an input error
call w90_readwrite_clean_infile(common_data%settings, istdout, seedname, error, common_data%comm)
if (allocated(error)) then
Expand All @@ -531,9 +525,9 @@ end subroutine input_reader

subroutine input_reader_special(common_data, wannier_data, seedname, istdout, istderr, ierr)
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_special, w90_extra_io_type
use w90_error_base, only: w90_error_type
use w90_error, only: set_error_input, set_error_fatal
use w90_error, only: set_error_input, set_error_fatal, set_error_alloc
use w90_comms, only: mpirank, comms_sync_err

implicit none
Expand All @@ -547,7 +541,8 @@ subroutine input_reader_special(common_data, wannier_data, seedname, istdout, is

! local
type(w90_error_type), allocatable :: error
!logical :: cp_pp ! ? when used?
type(w90_extra_io_type) :: io_params
logical :: cp_pp, disentanglement

ierr = 0

Expand All @@ -558,11 +553,65 @@ subroutine input_reader_special(common_data, wannier_data, seedname, istdout, is
return
endif

! set options corresponding to string array from .win file
call input_setopt_special(common_data, wannier_data, seedname, istdout, istderr, ierr)
ierr = 0
call w90_wannier90_readwrite_read_special(common_data%settings, common_data%atom_data, wannier_data%band_plot, &
wannier_data%dis_control, wannier_data%dis_spheres, common_data%dis_manifold, &
common_data%exclude_bands, common_data%fermi_energy_list, &
wannier_data%fermi_surface_data, common_data%kmesh_input, &
common_data%kmesh_info, common_data%kpt_latt, wannier_data%output_file, &
wannier_data%wvfn_read, wannier_data%wann_control, wannier_data%proj, &
wannier_data%proj_input, wannier_data%real_space_ham, wannier_data%select_proj, &
common_data%kpoint_path, common_data%w90_system, wannier_data%tran, &
common_data%print_output, wannier_data%wann_plot, io_params, &
common_data%ws_region, wannier_data%w90_calculation, &
common_data%real_lattice, common_data%physics%bohr, &
wannier_data%sitesym%symmetrize_eps, common_data%mp_grid, &
common_data%num_bands, common_data%num_kpts, wannier_data%num_proj, &
common_data%num_wann, wannier_data%optimisation, wannier_data%calc_only_A, &
cp_pp, common_data%gamma_only, wannier_data%lhasproj, &
wannier_data%lsitesymmetry, wannier_data%use_bloch_phases, seedname, &
istdout, error, common_data%comm)
if (allocated(error)) then
call prterr(error, ierr, istdout, istderr, common_data%comm)
return
endif

disentanglement = (common_data%num_bands > common_data%num_wann)

! fixme error messages
if (disentanglement) then
allocate (common_data%dis_manifold%ndimwin(common_data%num_kpts), stat=ierr)
if (ierr /= 0) then
call set_error_alloc(error, 'Error allocating ndimwin in w90_wannier90_readwrite_read', common_data%comm)
return
endif
allocate (common_data%dis_manifold%lwindow(common_data%num_bands, common_data%num_kpts), stat=ierr)
if (ierr /= 0) then
call set_error_alloc(error, 'Error allocating lwindow in w90_wannier90_readwrite_read', common_data%comm)
return
endif
endif

! these may previously have been allocated, eg, by the chkpt read
!if (allocated(common_data%wannier_data%centres)) deallocate (common_data%wannier_data%centres)
allocate (common_data%wannier_data%centres(3, common_data%num_wann), stat=ierr)
if (ierr /= 0) then
call set_error_alloc(error, 'Error allocating wannier_centres in wannierise', common_data%comm)
return
endif
common_data%wannier_data%centres = 0.0_dp

!if (allocated(common_data%wannier_data%spreads)) deallocate (common_data%wannier_data%spreads)
allocate (common_data%wannier_data%spreads(common_data%num_wann), stat=ierr)
if (ierr /= 0) then
call set_error_alloc(error, 'Error in allocating wannier_spreads in wannierise', common_data%comm)
return
endif
common_data%wannier_data%spreads = 0.0_dp

common_data%seedname = seedname

if (mpirank(common_data%comm) /= 0) common_data%print_output%iprint = 0 ! supress printing non-rank-0

! remove any remaining acceptable keywords; anything that remains is an input error
call w90_readwrite_clean_infile(common_data%settings, istdout, seedname, error, common_data%comm)
Expand Down
2 changes: 1 addition & 1 deletion test-suite/lib2-demo1/demo.f90
View file
Original file line number Diff line number Diff line change
Expand Up @@ -79,7 +79,7 @@ program ok
call set_option(w90main, 'mp_grid', nkabc)
call set_option(w90main, 'kpoints', kpcart)
call set_option(w90main, 'unit_cell_cart', uccart)
call input_setopt_special(w90main, w90dat, 'wannier', stdout, stderr, ierr)
call input_setopt(w90main, w90dat, 'wannier', stdout, stderr, ierr)

! read some other settings from win file
call input_reader(w90main, w90dat, 'wannier', stdout, stderr, ierr)
Expand Down
4 changes: 1 addition & 3 deletions test-suite/lib2-demo2/demo.f90
View file
Original file line number Diff line number Diff line change
Expand Up @@ -103,8 +103,6 @@ program ok
call set_option(w90main, 'unit_cell_cart', uccart)
call set_option(w90main, 'mp_grid', nkabc)
call set_option(w90main, 'kpoints', kpcart)
! apply settings (and discard settings store)
call input_setopt_special(w90main, w90dat, 'gaas', stdout, stderr, ierr)

! optional settings
call set_option(w90main, 'conv_tol', 1.d-10)
Expand All @@ -117,7 +115,7 @@ program ok
call set_option(w90main, 'num_print_cycles', 40)
call set_option(w90main, 'exclude_bands', exclude)
call set_option(w90main, 'iprint', 0)
! apply settings (and discard settings store)
! apply settings (requires full set of options)
call input_setopt(w90main, w90dat, 'gaas', stdout, stderr, ierr)

! k setup needs attention
Expand Down

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