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fix python script generated by kslice #154

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merged 4 commits into from
Dec 21, 2017
Merged

fix python script generated by kslice #154

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b938256
fix python script generated by kslice
qiaojunfeng Dec 20, 2017
1f9fa92
fix keyword err in .win of example18
qiaojunfeng Dec 20, 2017
9790069
fix name inconsistency of Fe-kubo_A_xy.dat
qiaojunfeng Dec 21, 2017
0060555
use floor division
qiaojunfeng Dec 21, 2017
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3 changes: 3 additions & 0 deletions CHANGE.log
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Original file line number Diff line number Diff line change
Expand Up @@ -4,6 +4,9 @@

The Maximally-Localised Generalised Wannier Functions Code

* bug fix in kslice.F90 & example17 (change to floor division in the python
scripts for plotting Fermi lines), minor bug fix in example18 & tutorial

v2.x.y (DATE)
* G0W0 interface implemented (A. Marrazzo (EPFL, CH) and S. Tsirkin (DIPC, Spain)).
Added two utilities (gw2wannier90.py and k_mapper.py) and example 23 on
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4 changes: 2 additions & 2 deletions doc/tutorial/tutorial.tex
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Expand Up @@ -2127,7 +2127,7 @@ \subsection*{Optical conductivity}
\begin{quote}
myshell> gnuplot

gnuplot> plot `Fe-kubo-A\_xy.dat' u 1:2 w l
gnuplot> plot `Fe-kubo\_A\_xy.dat' u 1:2 w l
\end{quote} }

Comapare the $\omega\rightarrow 0$ limit with the result obtained
Expand All @@ -2147,7 +2147,7 @@ \subsection*{Optical conductivity}
\begin{quote}
gnuplot> set yrange[-5:15]

gnuplot> plot `Fe-kubo-A\_xy.dat' u 1:(\$1)*(\$3)*0.0137 w l
gnuplot> plot `Fe-kubo\_A\_xy.dat' u 1:(\$1)*(\$3)*0.0137 w l
\end{quote} }

\subsection*{Further ideas}
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2 changes: 1 addition & 1 deletion examples/example17/iron_updn-kslice-fermi_lines.py
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Expand Up @@ -20,7 +20,7 @@

bands_up=np.loadtxt('iron_up-kslice-bands.dat')
bands_dn=np.loadtxt('iron_dn-kslice-bands.dat')
numbands=bands_up.size/num_pt
numbands=bands_up.size//num_pt
bbands_up=bands_up.reshape((dimx,dimy,numbands))
bbands_dn=bands_dn.reshape((dimx,dimy,numbands))
for i in range(numbands):
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2 changes: 1 addition & 1 deletion examples/example18/Fe.win
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Expand Up @@ -34,7 +34,7 @@ end kpoint_path

#kslice = true
#kslice_task = curv+fermi_lines
#kslice_kmesh = 200
#kslice_2dkmesh = 200
#kslice_corner = 0.0 0.0 0.0
#kslice_b1 = 0.5 -0.5 -0.5
#kslice_b2 = 0.5 0.5 0.5
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2 changes: 1 addition & 1 deletion src/postw90/kslice.F90
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Expand Up @@ -668,7 +668,7 @@ subroutine script_fermi_lines(scriptunit)
write(scriptunit,'(a)') " "
write(scriptunit,'(a)')&
"bands=np.loadtxt('"//trim(seedname)//"-kslice-bands.dat')"
write(scriptunit,'(a)') "numbands=bands.size/num_pt"
write(scriptunit,'(a)') "numbands=bands.size//num_pt"
write(scriptunit,'(a)') "if square:"
write(scriptunit,'(a)')&
" bbands=bands.reshape((dimy,dimx,numbands))"
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