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Fix U matrices not being written #177

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merged 2 commits into from
May 24, 2018
Merged

Fix U matrices not being written #177

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ee1954e
Removing the unneeded checks in wannier_prog for plotting
giovannipizzi May 24, 2018
2e6e850
Adding a test to check that the _u.mat file is generated
giovannipizzi May 24, 2018
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12 changes: 8 additions & 4 deletions src/plot.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -47,10 +47,14 @@ subroutine plot_main( )

if (timing_level>0) call io_stopwatch('plot: main',1)

write(stdout,'(1x,a)') '*---------------------------------------------------------------------------*'
write(stdout,'(1x,a)') '| PLOTTING |'
write(stdout,'(1x,a)') '*---------------------------------------------------------------------------*'
write(stdout,*)
! Print the header only if there is something to plot
if(bands_plot .or. dos_plot .or. fermi_surface_plot .or. write_hr .or. &
wannier_plot .or. write_u_matrices) then
write(stdout,'(1x,a)') '*---------------------------------------------------------------------------*'
write(stdout,'(1x,a)') '| PLOTTING |'
write(stdout,'(1x,a)') '*---------------------------------------------------------------------------*'
write(stdout,*)
end if

if(bands_plot .or. dos_plot .or. fermi_surface_plot .or. write_hr) then
! Check if the kmesh includes the gamma point
Expand Down
12 changes: 7 additions & 5 deletions src/wannier_prog.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -242,12 +242,14 @@ program wannier

2002 continue
if (on_root) then
! I call the routine always; the if statements to decide if/what
! to plot are inside the function
time2=io_time()
if (wannier_plot .or. bands_plot .or. fermi_surface_plot .or. write_hr) then
call plot_main()
time1=io_time()
write(stdout,'(1x,a25,f11.3,a)') 'Time for plotting ',time1-time2,' (sec)'
end if
call plot_main()
time1=io_time()
! Now time is always printed, even if no plotting is done/required, but
! it shouldn't be a problem.
write(stdout,'(1x,a25,f11.3,a)') 'Time for plotting ',time1-time2,' (sec)'
endif

3003 continue
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5 changes: 5 additions & 0 deletions test-suite/tests/jobconfig
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Original file line number Diff line number Diff line change
Expand Up @@ -102,6 +102,11 @@ program = WANNIER90_WOUT_OK
inputs_args = ('gaas2.win', '')
output = gaas2.wout

[testw90_write_u_matrices]
program = WANNIER90_UMAT
inputs_args = ('gaas.win', '')
output = gaas_u.mat

# Benzene, valence and conduction
[testw90_benzene_gamma_valcond/]
program = WANNIER90_WOUT_OK
Expand Down
1 change: 1 addition & 0 deletions test-suite/tests/testw90_write_u_matrices/.gitignore
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Original file line number Diff line number Diff line change
@@ -0,0 +1 @@
gaas.wout
146 changes: 146 additions & 0 deletions test-suite/tests/testw90_write_u_matrices/benchmark.out.default.inp=gaas.win
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@@ -0,0 +1,146 @@
written on 24May2018 at 11:39:22
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130 changes: 130 additions & 0 deletions test-suite/tests/testw90_write_u_matrices/gaas.amn
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@@ -0,0 +1,130 @@
File Created on 18th April 2006
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