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Merge pull request #534 from JeromeCCP9/stop-error-bug-pw90
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correct error printout and stop in postw90.x
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@jryates
jryates authored Jan 17, 2025
2 parents 7f40c3c + ea399ed commit dec3e80
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Showing 2 changed files with 36 additions and 23 deletions.
13 changes: 13 additions & 0 deletions src/io.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -37,6 +37,7 @@ module w90_io
public :: io_time
public :: io_wallclocktime
public :: prterr
public :: print_error_halt

contains

Expand Down Expand Up @@ -454,4 +455,16 @@ subroutine prterr(error, ie, istdout, istderr, comm)
deallocate (error) ! else allocated error trips uncaught error mechanism (ifdef W90DEV, see io.F90)
end subroutine prterr

subroutine print_error_halt(error, ie, istdout, istderr, comm)
use w90_comms, only: w90_comm_type
use w90_error_base, only: w90_error_type
! arguments
integer, intent(inout) :: ie ! global error value to be returned
integer, intent(in) :: istderr, istdout
type(w90_comm_type), intent(in) :: comm
type(w90_error_type), allocatable, intent(inout) :: error

call prterr(error, ie, istdout, istderr, comm)
stop
end subroutine print_error_halt
end module w90_io
46 changes: 23 additions & 23 deletions src/postw90/postw90.F90
View file
Original file line number Diff line number Diff line change
Expand Up @@ -206,7 +206,7 @@ program postw90
call mpi_init(ierr)
if (ierr .ne. 0) then
call set_error_fatal(error, 'MPI initialisation error', comm)
if (allocated(error)) call prterr(error, ierr, stdout, stderr, comm)
if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm)
endif
#endif

Expand All @@ -233,11 +233,11 @@ program postw90
end if

call comms_bcast(len_seedname, 1, error, comm)
if (allocated(error)) call prterr(error, ierr, stdout, stderr, comm)
if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm)
call comms_bcast(seedname, len_seedname, error, comm)
if (allocated(error)) call prterr(error, ierr, stdout, stderr, comm)
if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm)
call comms_bcast(dryrun, 1, error, comm)
if (allocated(error)) call prterr(error, ierr, stdout, stderr, comm)
if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm)

if (on_root) then
! new error handler: only root writes error to logfile
Expand All @@ -262,7 +262,7 @@ program postw90

! copy input file to in_data structure
call w90_readwrite_in_file(settings, seedname, error, comm)
if (allocated(error)) call prterr(error, ierr, stdout, stderr, comm)
if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm)

call w90_postw90_readwrite_read(settings, ws_region, system, exclude_bands, verbose, &
kmesh_data, kpt_latt, num_kpts, dis_window, fermi_energy_list, &
Expand All @@ -272,13 +272,14 @@ program postw90
berry, spin_hall, gyrotropic, geninterp, boltz, eig_found, &
write_data, gamma_only, physics%bohr, optimisation, stdout, &
seedname, error, comm)
if (allocated(error)) call prterr(error, ierr, stdout, stderr, comm)
if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm)

call w90_readwrite_clean_infile(settings, stdout, seedname, error, comm)
if (allocated(error)) call prterr(error, ierr, stdout, stderr, comm)
if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm)

call w90_readwrite_read_final_alloc((num_bands > num_wann), dis_window, wann_data, num_wann, &
num_bands, num_kpts, error, comm)
if (allocated(error)) call prterr(error, ierr, stdout, stderr, comm)
if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm)

if (on_root) then
call w90_postw90_readwrite_write(verbose, system, fermi_energy_list, atoms, num_wann, &
Expand Down Expand Up @@ -308,7 +309,7 @@ program postw90

call kmesh_get(kmesh_data, kmesh_info, verbose, kpt_latt, real_lattice, &
num_kpts, gamma_only, stdout, timer, error, comm)
if (allocated(error)) call prterr(error, ierr, stdout, stderr, comm)
if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm)

if (on_root) then
time2 = io_time()
Expand Down Expand Up @@ -349,7 +350,7 @@ program postw90
! pw90_ham, kpath, kslice, dos_data, berry, &
! spin_hall, gyrotropic, geninterp, &
! boltz, eig_found, error, comm)
! if (allocated(error)) call prterr(error, ierr, stdout, stderr, comm)
! if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm)
!
fermi_n = 0
if (allocated(fermi_energy_list)) fermi_n = size(fermi_energy_list)
Expand Down Expand Up @@ -378,7 +379,7 @@ program postw90
omega_invariant, mp_grid, num_bands, num_exclude_bands, &
num_kpts, num_wann, checkpoint, have_disentangled, .true., &
seedname, stdout, error, comm)
if (allocated(error)) call prterr(error, ierr, stdout, stderr, comm)
if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm)
!endif

! Distribute the information in the um and chk files to the other nodes
Expand All @@ -390,7 +391,7 @@ program postw90
call pw90common_wanint_data_dist(num_wann, num_kpts, num_bands, u_matrix_opt, u_matrix, &
dis_window, wann_data, scissors_shift, v_matrix, &
system%num_valence_bands, have_disentangled, error, comm)
if (allocated(error)) call prterr(error, ierr, stdout, stderr, comm)
if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm)

end if
! Read list of k-points in irreducible BZ and their weights
Expand All @@ -399,14 +400,13 @@ program postw90
!
if (berry%wanint_kpoint_file) then
call pw90common_wanint_get_kpoint_file(kpt_dist, error, comm)
if (allocated(error)) call prterr(error, ierr, stdout, stderr, comm)
if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm)
endif

! Setup a number of common variables for all interpolation tasks

call pw90common_wanint_setup(num_wann, verbose, real_lattice, mp_grid, effective_model, &
ws_region, ws_vec, stdout, seedname, timer, error, comm)
if (allocated(error)) call prterr(error, ierr, stdout, stderr, comm)
if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm)

if (on_root) then
time1 = io_time()
Expand All @@ -426,7 +426,7 @@ program postw90
SS_R, u_matrix, v_matrix, eigval, real_lattice, scissors_shift, &
mp_grid, num_bands, num_kpts, num_wann, effective_model, have_disentangled, &
pw90_calcs%spin_decomp, seedname, stdout, timer, error, comm)
if (allocated(error)) call prterr(error, ierr, stdout, stderr, comm)
if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm)
endif

! find_fermi_level commented for the moment in dos.F90
Expand All @@ -442,7 +442,7 @@ program postw90
SBB_R, v_matrix, u_matrix, physics%bohr, eigval, real_lattice, scissors_shift, &
mp_grid, fermi_n, num_wann, num_bands, num_kpts, system%num_valence_bands, &
effective_model, have_disentangled, seedname, stdout, timer, error, comm)
if (allocated(error)) call prterr(error, ierr, stdout, stderr, comm)
if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm)
end if

! ---------------------------------------------------------------------------
Expand All @@ -456,7 +456,7 @@ program postw90
u_matrix, physics%bohr, eigval, real_lattice, scissors_shift, mp_grid, fermi_n, &
num_bands, num_kpts, num_wann, system%num_valence_bands, effective_model, &
have_disentangled, seedname, stdout, timer, error, comm)
if (allocated(error)) call prterr(error, ierr, stdout, stderr, comm)
if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm)
end if

! --------------------
Expand All @@ -470,7 +470,7 @@ program postw90
num_wann, num_bands, num_kpts, system%num_valence_bands, effective_model, &
have_disentangled, berry%wanint_kpoint_file, seedname, stdout, timer, &
error, comm)
if (allocated(error)) call prterr(error, ierr, stdout, stderr, comm)
if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm)
end if

! -------------------------------------------------------------------
Expand Down Expand Up @@ -499,7 +499,7 @@ program postw90
mp_grid, fermi_n, num_wann, num_kpts, num_bands, system%num_valence_bands, &
effective_model, have_disentangled, pw90_calcs%spin_decomp, seedname, stdout, &
timer, error, comm)
if (allocated(error)) call prterr(error, ierr, stdout, stderr, comm)
if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm)
end if
! -----------------------------------------------------------------
! Boltzmann transport coefficients (BoltzWann module)
Expand All @@ -515,7 +515,7 @@ program postw90
scissors_shift, mp_grid, num_bands, num_kpts, num_wann, &
system%num_valence_bands, effective_model, have_disentangled, seedname, &
stdout, timer, error, comm)
if (allocated(error)) call prterr(error, ierr, stdout, stderr, comm)
if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm)
end if

if (pw90_calcs%boltzwann) then
Expand All @@ -524,7 +524,7 @@ program postw90
SS_R, v_matrix, u_matrix, eigval, real_lattice, scissors_shift, mp_grid, &
num_wann, num_bands, num_kpts, effective_model, have_disentangled, &
pw90_calcs%spin_decomp, seedname, stdout, timer, error, comm)
if (allocated(error)) call prterr(error, ierr, stdout, stderr, comm)
if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm)
end if

if (pw90_calcs%gyrotropic) then
Expand All @@ -534,7 +534,7 @@ program postw90
eigval, real_lattice, scissors_shift, mp_grid, num_bands, num_kpts, &
num_wann, effective_model, have_disentangled, seedname, stdout, timer, &
error, comm)
if (allocated(error)) call prterr(error, ierr, stdout, stderr, comm)
if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm)
endif

if (on_root .and. pw90_calcs%boltzwann) then
Expand Down

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