From 6a0761cab645575c419cd75cfd56dc674df34b9f Mon Sep 17 00:00:00 2001
From: Jerome Jackson <jerome@neuroplug.net>
Date: Fri, 16 Jun 2023 14:20:41 +0100
Subject: [PATCH] more sane way to set options
---
src/library_interface.F90 | 183 +++++++++++++++++++++------------
test-suite/lib2-demo1/demo.f90 | 2 +-
test-suite/lib2-demo2/demo.f90 | 4 +-
3 files changed, 118 insertions(+), 71 deletions(-)
diff --git a/src/library_interface.F90 b/src/library_interface.F90
index 8f0b81f6..18f23cc6 100644
--- a/src/library_interface.F90
+++ b/src/library_interface.F90
@@ -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
@@ -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
@@ -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, &
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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)
diff --git a/test-suite/lib2-demo1/demo.f90 b/test-suite/lib2-demo1/demo.f90
index 84163093..14de4214 100644
--- a/test-suite/lib2-demo1/demo.f90
+++ b/test-suite/lib2-demo1/demo.f90
@@ -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)
diff --git a/test-suite/lib2-demo2/demo.f90 b/test-suite/lib2-demo2/demo.f90
index 68473e78..7cc42996 100644
--- a/test-suite/lib2-demo2/demo.f90
+++ b/test-suite/lib2-demo2/demo.f90
@@ -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)
@@ -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