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update tests
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pietrodelugas committed Apr 20, 2023
1 parent 05b3daa commit 36e3b6e
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Showing 4 changed files with 91 additions and 2 deletions.
2 changes: 1 addition & 1 deletion tests/resources/epw/epw_test1.in.test
Original file line number Diff line number Diff line change
Expand Up @@ -19,7 +19,7 @@ diamond
num_iter=300
outdir='./'
prefix='diam'
proj(1)=f=0,0,0:l=3
proj(1)='f=0,0,0:l=3'
wannier_plot=.false.
wannierize=.true.
/
2 changes: 1 addition & 1 deletion tests/resources/epw/epw_test1.xml
Original file line number Diff line number Diff line change
Expand Up @@ -32,4 +32,4 @@ xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
</wannier90>
</input>

</epw:epw>
</epw:epw>
39 changes: 39 additions & 0 deletions tests/resources/epw/epw_test2.in.test
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@@ -0,0 +1,39 @@
sic
&inputepw
amass(2)= 12.011
amass(1)= 28.085
dis_frox_max=7.0
dis_win_max=12.0
elph=.true.
epbread=.false.
epbwrite=.true.
epwread=.false.
epwwrite=.true.
etcmem=1
iprint=2
iverbosity=0
lphase=.true.
lpolar=.true.
mp_mesh_k=.false.
nbndsub=4
nk1=3
nk2=3
nk3=3
nq1=3
nq2=3
nq3=3
num_iter=300
outdir='./'
prefix='sic'
proj(1)='Si:sp3'
vme='dipole'
wannier_plot=.true.
wannierize=.true.
wdata(1) ='bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'L 0.50 0.00 0.00 G 0.00 0.00 0.00'
wdata(4) = 'G 0.00 0.00 0.00 X 0.50 0.50 0.00'
wdata(5) = 'end kpoint_path'
wdata6 = 'bands_plot_format = gnuplot'
wdata(7) = 'use_ws_distance = T'
/
50 changes: 50 additions & 0 deletions tests/resources/epw/epw_test2.xml
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@@ -0,0 +1,50 @@
<?xml version="1.0" encoding="UTF-8"?>
<epw:epw xsi:schemaLocation="https://epw-code.org/ns/epw-0.1 ../../../qeschema/schemas/epw.xsd"
xmlns:epw="https://epw-code.org/ns/epw-0.1"
xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<input>
<control_variables>
<title>sic</title>
<prefix>sic</prefix>
<outdir>./</outdir>
<iverbosity>0</iverbosity>
<elph>true</elph>
<epbread>false</epbread>
<epbwrite>true</epbwrite>
<epwread>false</epwread>
<epwwrite>true</epwwrite>
<etf_mem>1</etf_mem>
<nbndsub>4</nbndsub>
<amass atom="2">12.01078</amass>
<amass atom="1">28.0855</amass>
<nq1>3</nq1>
<nq2>3</nq2>
<nq3>3</nq3>
<nk1>3</nk1>
<nk2>3</nk2>
<nk3>3</nk3>
<mp_mesh_k>false</mp_mesh_k>
<vme>dipole</vme>
<lphase>true</lphase>
<lpolar>true</lpolar>
<wannierize>true</wannierize>
</control_variables>
<wannier90>
<num_iter>300</num_iter>
<dis_win_max>12</dis_win_max>
<dis_froz_max>7</dis_froz_max>
<proj atom="1">Si:sp3</proj>
<iprint>2</iprint>
<wannier_plot>true</wannier_plot>
<wannier_plot_list segment="1">
L 0.50 0.00 0.00 G 0.00 0.00 0.00
</wannier_plot_list>
<wannier_plot_list segment="2">
G 0.00 0.00 0.00 X 0.50 0.50 0.00
</wannier_plot_list>
<use_ws>true</use_ws>
<wannier_plot_format>gnuplot</wannier_plot_format>
</wannier90>
</input>

</epw:epw>

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