EPW-code.zip
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EPW-code
code
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EPW
License
18.0 kB
README
15.1 kB
src
Makefile
4.0 kB
allocate_epwq.f90
5.5 kB
bcast_epw_input.f90
14.9 kB
bte.f90
10.3 kB
bte_check.f90
9.8 kB
bte_driver.f90
44.4 kB
bte_export.f90
93.1 kB
bte_impurity.f90
6.9 kB
bte_io.f90
44.3 kB
bte_iteration.f90
16.1 kB
bte_phcheck.f90
5.4 kB
bte_symm.f90
40.5 kB
bte_transpt.f90
18.0 kB
constants_epw.f90
2.9 kB
dynbloch2wan.f90
11.6 kB
dynwan2bloch.f90
21.1 kB
edos.f90
18.0 kB
eimpbloch2wane.f90
5.3 kB
eimpbloch2wanp.f90
7.4 kB
eimpmat_shuffle.f90
31.0 kB
eimpwan2bloch2.f90
1.7 kB
eimpwan2bloche.f90
2.5 kB
elph2.f90
11.5 kB
elphon_shuffle_wrap.f90
71.6 kB
ephbloch2wanp.f90
8.7 kB
ephwan2bloch2.f90
2.1 kB
ephwan2bloche.f90
2.2 kB
ephwan2blochp.f90
2.2 kB
ephwann_shuffle.f90
155.5 kB
epw.f90
6.5 kB
epw_explore.f90
3.7 kB
epw_readin.f90
34.4 kB
epwcom.f90
13.3 kB
evcbloch2wan.f90
5.2 kB
evcwan2bloch.f90
2.1 kB
fermilocation.f90
18.1 kB
fermiwindow.f90
9.3 kB
interp_thl.f90
5.3 kB
io_dyn_mat2.f90
6.7 kB
io_epw.f90
5.8 kB
loadumat.f90
4.5 kB
make.depend
6.3 kB
nesting_fn.f90
17.6 kB
para_thl.f90
2.1 kB
phdrag_shuffle.f90
38.4 kB
pw2wan90epw.f90
65.0 kB
readmat_shuffle2.f90
19.6 kB
rigid_epw.f90
23.5 kB
selfen_elec.f90
37.0 kB
selfen_phon.f90
9.3 kB
spectral_func.f90
27.9 kB
tetra.f90
21.7 kB
velwan2bloch.f90
4.0 kB
vgwan2bloch.f90
5.3 kB
wannier_lib.f90
16.0 kB
wannierize.f90
8.5 kB
write_ephmat.f90
13.9 kB
wsweight.f90
1.5 kB
LR_Modules
Makefile
1.0 kB
cft_wave_2.f90
2.3 kB
dv_of_drho.f90
14.8 kB
lrcom.f90
5.3 kB
make.depend
10.2 kB
Modules
plot_io.f90
4.9 kB
xsf.f90
6.9 kB
PHonon
PH
allocate_phq.f90
4.7 kB
bcast_ph_input.f90
5.9 kB
close_phq.f90
3.5 kB
do_phonon.f90
3.9 kB
elphon.f90
41.5 kB
openfilq.f90
8.6 kB
ph_restart.f90
52.7 kB
phcom.f90
14.4 kB
phq_readin.f90
29.0 kB
phqscf.f90
4.2 kB
solve_linter.f90
25.2 kB
make.sys
5.1 kB
espresso-5.4.0-ref
COUPLE
Makefile
578 Bytes
README
580 Bytes
examples
Makefile.gfortran
1.3 kB
Makefile.ifort
1.3 kB
README
1.0 kB
c2cp.cpp
3.1 kB
c2pw.cpp
3.1 kB
f2cp.f90
2.9 kB
f2pw.f90
2.9 kB
include
libqecouple.h
1.0 kB
src
Makefile
1.2 kB
libcpv.f90
3.6 kB
libpwscf.f90
2.9 kB
libqemod.f90
1.6 kB
tests
check-couple.j
13.2 kB
clean_all
75 Bytes
h2o-mt-blyp.cp.c-0.ref
25.5 kB
h2o-mt-blyp.cp.c-16.ref
200 Bytes
h2o-mt-blyp.cp.c-2.ref
25.5 kB
h2o-mt-blyp.cp.c-4.ref
25.5 kB
h2o-mt-blyp.cp.f-0.ref
25.3 kB
h2o-mt-blyp.cp.f-16.ref
384 Bytes
h2o-mt-blyp.cp.f-2.ref
25.4 kB
h2o-mt-blyp.cp.f-4.ref
25.5 kB
h2o-mt-blyp.cp.in
1.0 kB
metal.pw.c-0.ref
11.1 kB
metal.pw.c-16.ref
200 Bytes
metal.pw.c-2.ref
11.1 kB
metal.pw.c-4.ref
11.1 kB
metal.pw.f-0.ref
11.0 kB
metal.pw.f-16.ref
384 Bytes
metal.pw.f-2.ref
11.0 kB
metal.pw.f-4.ref
11.1 kB
metal.pw.in
741 Bytes
scf.pw.c-0.ref
10.3 kB
scf.pw.c-16.ref
200 Bytes
scf.pw.c-2.ref
10.3 kB
scf.pw.c-4.ref
10.3 kB
scf.pw.f-0.ref
10.2 kB
scf.pw.f-16.ref
384 Bytes
scf.pw.f-2.ref
10.2 kB
scf.pw.f-4.ref
10.3 kB
scf.pw.in
347 Bytes
Doc
ChangeLog.cp
25.9 kB
ChangeLog.old
23.0 kB
ChangeLog.pw
85.2 kB
INPUT_BANDS.html
12.0 kB
INPUT_BANDS.txt
5.3 kB
INPUT_BANDS.xml
3.6 kB
INPUT_CP.html
219.6 kB
INPUT_CP.txt
114.7 kB
INPUT_CP.xml
80.9 kB
INPUT_CPPP.html
20.3 kB
INPUT_CPPP.txt
9.0 kB
INPUT_CPPP.xml
6.3 kB
INPUT_D3.html
13.7 kB
INPUT_D3.txt
5.1 kB
INPUT_D3.xml
3.4 kB
INPUT_DOS.html
10.0 kB
INPUT_DOS.txt
4.4 kB
INPUT_DOS.xml
3.4 kB
INPUT_PH.html
70.1 kB
INPUT_PH.txt
34.6 kB
INPUT_PH.xml
24.6 kB
INPUT_PP.html
39.9 kB
INPUT_PP.txt
20.8 kB
INPUT_PP.xml
14.8 kB
INPUT_PROJWFC.html
24.6 kB
INPUT_PROJWFC.txt
12.4 kB
INPUT_PROJWFC.xml
9.4 kB
INPUT_PW.html
233.8 kB
INPUT_PW.txt
139.1 kB
INPUT_PW.xml
98.7 kB
INPUT_bgw2pw.html
10.5 kB
INPUT_bgw2pw.txt
4.2 kB
INPUT_bgw2pw.xml
3.1 kB
INPUT_molecularpdos.html
19.1 kB
INPUT_molecularpdos.txt
8.3 kB
INPUT_molecularpdos.xml
6.2 kB
INPUT_pw2bgw.html
39.7 kB
INPUT_pw2bgw.txt
16.5 kB
INPUT_pw2bgw.xml
11.5 kB
INPUT_pw_export.html
9.9 kB
INPUT_pw_export.txt
3.7 kB
INPUT_pw_export.xml
2.6 kB
Makefile
1.9 kB
README
1.8 kB
brillouin_zones.aux
1.9 kB
brillouin_zones.log
20.0 kB
brillouin_zones.pdf
1.1 MB
brillouin_zones.tex
21.9 kB
constraints_HOWTO.aux
8 Bytes
constraints_HOWTO.log
10.0 kB
constraints_HOWTO.pdf
129.5 kB
constraints_HOWTO.tex
3.9 kB
developer_man
WARNINGS
246 Bytes
developer_man.css
891 Bytes
developer_man.html
107.2 kB
images.aux
8 Bytes
images.log
7.5 kB
images.pl
5.6 kB
images.tex
12.1 kB
img1.png
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img10.png
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img11.png
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img12.png
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img13.png
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img14.png
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img15.png
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img16.png
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img17.png
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img18.png
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img19.png
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img2.png
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img20.png
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img21.png
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img22.png
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img23.png
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img24.png
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img25.png
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img26.png
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img27.png
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img28.png
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img29.png
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img3.png
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img4.png
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img5.png
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img6.png
287 Bytes
img7.png
327 Bytes
img8.png
636 Bytes
img9.png
638 Bytes
index.html
107.2 kB
internals.pl
1.3 kB
labels.pl
2.7 kB
nx_grp_g.png
311 Bytes
prev_g.png
280 Bytes
up_g.png
212 Bytes
developer_man.aux
7.0 kB
developer_man.log
19.5 kB
developer_man.out
3.3 kB
developer_man.pdf
332.5 kB
developer_man.tex
88.2 kB
developer_man.toc
4.5 kB
images
bcc_bi.png
20.0 kB
bco_1.png
26.3 kB
bco_2.png
25.0 kB
bco_3.png
22.2 kB
bco_4.png
24.4 kB
bco_5.png
21.7 kB
bco_6.png
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cubic_bi.png
16.7 kB
fcc_bi.png
27.6 kB
fcc_sc.png
24.0 kB
hex.png
17.9 kB
monob.png
21.8 kB
monoc.png
17.7 kB
ofc_1.png
23.7 kB
ofc_10.png
22.5 kB
ofc_11.png
17.6 kB
ofc_12.png
21.7 kB
ofc_13.png
26.6 kB
ofc_14.png
18.4 kB
ofc_15.png
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ofc_16.png
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ofc_17.png
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ofc_18.png
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ofc_2.png
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ofc_3.png
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ofc_4.png
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ofc_5.png
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ofc_6.png
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ofc_7.png
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ofc_8.png
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ofc_9.png
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ofco_1.png
28.9 kB
ofco_2.png
23.6 kB
so.png
18.4 kB
st.png
20.1 kB
stc1.png
15.8 kB
stc2.png
25.4 kB
stc2_sc.png
23.6 kB
tri_1.png
23.6 kB
tri_2.png
18.9 kB
pic
hh_fes.pdf
7.4 kB
sn2_fes.pdf
150.3 kB
sn2_reaction.pdf
108.5 kB
sn2cv.pdf
71.9 kB
sn2cvs.pdf
41.8 kB
plumed_quick_ref.aux
4.1 kB
plumed_quick_ref.log
22.0 kB
plumed_quick_ref.out
1.1 kB
plumed_quick_ref.pdf
558.6 kB
plumed_quick_ref.tex
30.5 kB
plumed_quick_ref.toc
1.3 kB
qe-on-win7.jpg
105.1 kB
quantum_espresso.pdf
46.3 kB
quantum_espresso.png
38.5 kB
release-notes
61.3 kB
user_guide
WARNINGS
246 Bytes
contents.png
278 Bytes
footnode.html
1.1 kB
images.aux
8 Bytes
images.log
5.5 kB
images.pl
247 Bytes
images.tex
8.2 kB
img1.png
0 Bytes
img2.png
203 Bytes
index.html
6.8 kB
internals.pl
1.3 kB
labels.pl
2.7 kB
next.png
245 Bytes
next_g.png
246 Bytes
node1.html
4.3 kB
node10.html
13.9 kB
node11.html
8.1 kB
node12.html
6.8 kB
node13.html
6.7 kB
node14.html
27.7 kB
node15.html
3.3 kB
node16.html
5.3 kB
node17.html
3.1 kB
node18.html
13.7 kB
node19.html
7.9 kB
node2.html
8.0 kB
node20.html
2.6 kB
node3.html
5.9 kB
node4.html
4.6 kB
node5.html
4.8 kB
node6.html
3.2 kB
node7.html
5.6 kB
node8.html
6.7 kB
node9.html
4.7 kB
prev.png
279 Bytes
prev_g.png
280 Bytes
up.png
211 Bytes
up_g.png
212 Bytes
user_guide.css
891 Bytes
user_guide.html
6.8 kB
user_guide.aux
6.4 kB
user_guide.log
15.7 kB
user_guide.out
1.9 kB
user_guide.pdf
285.6 kB
user_guide.tex
77.7 kB
user_guide.toc
4.0 kB
EPW
.dependencies
16.8 kB
License
18.0 kB
Makefile
578 Bytes
README
3.7 kB
bin
epw.x
16.7 MB
examples
diamond
epw
epw.in
1.8 kB
epw2.in
1.8 kB
epw3.in
2.0 kB
meshes
kgen.py
256 Bytes
path.dat
6.3 kB
nscf.in
15.1 kB
out.ref
decay.H
13.7 kB
decay.P
13.7 kB
decay.dynmat
13.7 kB
decay.epmat_wanep
3.6 MB
decay.epwane
13.7 kB
diam.wout
1.1 MB
epw.out
1.0 MB
epw2.out
169.6 kB
lifetime.phself_34
12.4 kB
linewidth.elself_50
13.7 kB
linewidth.phself_50
24.7 kB
nscf.out
6.2 kB
scf.out
10.1 kB
scf.in
748 Bytes
phonons
Ref
ph.out
1.5 MB
scf.out
20.8 kB
ph.in
174 Bytes
pp.py
922 Bytes
save
scf.in
747 Bytes
pp
C_3.98148.UPF
78.6 kB
gan
epw
epw.in
2.3 kB
gan_band.qpt
9.0 kB
nscf.in
13.0 kB
scf.in
713 Bytes
phonons
ph.in
214 Bytes
pp.py
918 Bytes
scf.in
692 Bytes
pp
Ga_ONCV_LDA-1.0.upf
290.5 kB
N_ONCV_LDA-1.0.upf
137.1 kB
mgb2
epw
epw.in
3.1 kB
nscf.in
12.0 kB
scf.in
801 Bytes
phonons
ph.in
234 Bytes
pp.py
943 Bytes
scf.in
801 Bytes
pp
B.pz-vbc.UPF
22.2 kB
Mg.pz-n-vbc.UPF
30.2 kB
pb
pp
pb_s.UPF
410.1 kB
wSOC
epw
epw.in
2.4 kB
nscf.in
14.8 kB
scf.in
573 Bytes
phonons
ph.in
170 Bytes
pp.py
929 Bytes
scf.in
573 Bytes
woSOC
epw
epw.in
2.5 kB
nscf.in
11.8 kB
scf.in
536 Bytes
phonons
ph.in
170 Bytes
pp.py
930 Bytes
scf.in
541 Bytes
sic
epw
epw.in
1.9 kB
meshes
10.dat
60.0 kB
nscf.in
11.9 kB
out.ref
decay.H
13.7 kB
decay.P
13.7 kB
decay.dynmat
13.7 kB
decay.epmat_wanep
3.6 MB
decay.epwane
13.7 kB
epw.out
6.7 MB
nscf.out
43.7 kB
scf.out
20.0 kB
sic.wout
279.8 kB
scf.in
771 Bytes
phonons
job_hpc
363 Bytes
out.ref
scf.out
21.1 kB
ph.in
146 Bytes
pp.py
922 Bytes
save
scf.in
770 Bytes
pp
C.UPF
78.5 kB
Si.pz-vbc.UPF
65.3 kB
src
Makefile
3.5 kB
a2f.f90
9.5 kB
allocate_epwq.f90
5.2 kB
bcast_epw_input.f90
11.0 kB
broyden.f90
18.8 kB
change.sh
210 Bytes
check_deps.sh
573 Bytes
close_epw.f90
2.1 kB
constants_epw.f90
1.9 kB
create_mesh.f90
16.6 kB
createkmap.f90
25.3 kB
dasmio.f90
1.8 kB
deallocate_eliashberg.f90
6.3 kB
deallocate_epw.f90
5.6 kB
distribution.f90
2.0 kB
dmebloch2wan.f90
4.5 kB
dmewan2bloch.f90
5.4 kB
dvanqq2.f90
11.2 kB
dvqpsi_us3.f90
7.1 kB
dvqpsi_us_only3.f90
9.8 kB
dynbloch2wan.f90
4.6 kB
dynwan2bloch.f90
5.3 kB
eliashberg.f90
2.9 kB
eliashberg_aniso_cont_raxis.f90
16.3 kB
eliashberg_aniso_iaxis.f90
23.6 kB
eliashberg_iso_cont_raxis.f90
7.6 kB
eliashberg_iso_iaxis.f90
10.6 kB
eliashberg_iso_raxis.f90
11.2 kB
eliashberg_pp.f90
5.3 kB
eliashberg_readfiles.f90
24.8 kB
eliashberg_setup.f90
28.9 kB
eliashberg_write.f90
14.5 kB
eliashbergcom.f90
7.7 kB
elph2.f90
6.7 kB
elphel2_shuffle.f90
18.0 kB
elphon_shuffle.f90
5.8 kB
elphon_shuffle_wrap.f90
30.4 kB
ephbloch2wane.f90
5.2 kB
ephbloch2wanp.f90
8.3 kB
ephwan2bloch.f90
3.2 kB
ephwan2blochp.f90
6.6 kB
ephwann_shuffle.f90
48.9 kB
epw.f90
6.5 kB
epw.x
16.7 MB
epw_init.f90
5.8 kB
epw_readin.f90
26.0 kB
epw_setup.f90
14.1 kB
epw_summary.f90
9.3 kB
epwcom.f90
12.0 kB
fermiwindow.f90
2.4 kB
gen_freqgrid.f90
3.8 kB
gmap_sym.f90
4.0 kB
hambloch2wan.f90
5.1 kB
hamwan2bloch.f90
4.2 kB
io_dyn_mat2.f90
6.7 kB
io_epw.f90
5.6 kB
kernels_aniso_iaxis.f90
19.7 kB
kernels_iso_iaxis.f90
5.5 kB
kernels_raxis.f90
4.2 kB
kfold.f90
1.7 kB
kgen.f90.prog
1.4 kB
kpointdivision.f90
3.2 kB
ktokpmq.f90
7.7 kB
libepw.a
4.0 MB
loadkmesh.f90
14.8 kB
loadqmesh.f90
10.9 kB
loadumat.f90
4.3 kB
make.depend
4.6 kB
make.libs
6.4 kB
make.sys
1.7 kB
nesting_fn.f90
13.4 kB
openfilepw.f90
4.6 kB
pade.f90
4.3 kB
plot_band.f90
5.1 kB
poolgather.f90
4.0 kB
print_clock_epw.f90
2.6 kB
printout_base.f90
9.2 kB
pw2wan90epw.f90
64.7 kB
readdvscf.f90
3.2 kB
readgmap.f90
5.0 kB
readigk.f90
2.6 kB
readmat_shuffle2.f90
19.6 kB
readwfc.f90
2.4 kB
refold.f90
4.7 kB
reset_sym.f90
6.7 kB
rigid_epw.f90
16.1 kB
rotate_eigenm.f90
9.4 kB
rotate_epmat.f90
5.3 kB
selfen_elec.f90
28.8 kB
selfen_phon.f90
30.1 kB
set_ndnmbr.f90
2.0 kB
setphases.f90
18.2 kB
setphases_wrap.f90
4.6 kB
sgam_at2.f90
8.9 kB
sgam_at_mag2.f90
10.3 kB
sgama2.f90
39.6 kB
sort.f90
4.5 kB
spectral_func.f90
27.7 kB
star_q2.f90
4.0 kB
stop_epw.f90
1.3 kB
vmebloch2wan.f90
6.7 kB
vmewan2bloch.f90
4.1 kB
wannier.f90
3.2 kB
wannier_lib.f90
16.0 kB
wannierize.f90
8.2 kB
wigner_seitz.f90
7.0 kB
wigner_seitz2.f90
4.3 kB
write_ephmat.f90
13.9 kB
tests
Inputs
t01
RUN.sh
588 Bytes
epw.in
1.3 kB
nscf_epw.in
2.8 kB
ph.in
175 Bytes
pp.in
7 Bytes
pp.py
943 Bytes
scf.in
750 Bytes
scf_epw.in
778 Bytes
t02
RUN.sh
588 Bytes
epw.in
1.3 kB
nscf_epw.in
2.8 kB
ph.in
146 Bytes
pp.in
6 Bytes
pp.py
943 Bytes
scf.in
773 Bytes
scf_epw.in
774 Bytes
t03
RUN.sh
588 Bytes
epw.in
1.7 kB
nscf_epw.in
2.7 kB
ph.in
144 Bytes
pp.in
5 Bytes
pp.py
943 Bytes
scf.in
748 Bytes
scf_epw.in
749 Bytes
t04
RUN.sh
588 Bytes
epw.in
1.7 kB
nscf_epw.in
2.8 kB
ph.in
144 Bytes
pp.in
5 Bytes
pp.py
954 Bytes
scf.in
808 Bytes
scf_epw.in
809 Bytes
t05
RUN.sh
726 Bytes
epw_aniso.in
1.8 kB
epw_iso.in
1.9 kB
nscf_epw.in
2.8 kB
ph.in
147 Bytes
pp.in
7 Bytes
pp.py
943 Bytes
scf.in
842 Bytes
scf_epw.in
842 Bytes
README.txt
839 Bytes
Refs
t01
paral
epw.out
433.6 kB
nscf_epw.out
40.3 kB
ph.out
91.8 kB
scf.out
12.8 kB
scf_epw.out
43.3 kB
seq
epw.out
436.2 kB
nscf_epw.out
42.0 kB
ph.out
91.2 kB
scf.out
12.9 kB
scf_epw.out
42.8 kB
t02
paral
epw.out
433.9 kB
nscf_epw.out
11.3 kB
ph.out
91.0 kB
scf.out
13.9 kB
scf_epw.out
11.3 kB
seq
epw.out
436.5 kB
nscf_epw.out
11.3 kB
ph.out
90.3 kB
scf.out
13.6 kB
scf_epw.out
11.1 kB
t03
paral
epw.out
330.7 kB
nscf_epw.out
12.6 kB
pb.a2f.01
66.9 kB
ph.out
63.3 kB
scf.out
42.0 kB
scf_epw.out
36.6 kB
seq
epw.out
332.0 kB
nscf_epw.out
12.6 kB
pb.a2f.01
66.9 kB
ph.out
62.6 kB
scf.out
41.8 kB
scf_epw.out
36.4 kB
t04
paral
epw.out
467.1 kB
nscf_epw.out
15.5 kB
pb.a2f.01
66.9 kB
ph.out
74.1 kB
scf.out
46.0 kB
scf_epw.out
38.1 kB
seq
epw.out
468.3 kB
nscf_epw.out
15.4 kB
pb.a2f.01
66.9 kB
ph.out
73.7 kB
scf.out
45.8 kB
scf_epw.out
37.9 kB
t05
paral
MgB2.a2f
66.9 kB
epw_aniso.out
20.6 kB
epw_iso.out
20.9 kB
nscf_epw.out
12.3 kB
ph.out
132.4 kB
scf.out
38.3 kB
scf_epw.out
29.0 kB
seq
MgB2.a2f
66.9 kB
epw_aniso.out
21.9 kB
epw_iso.out
22.2 kB
nscf_epw.out
12.3 kB
ph.out
131.4 kB
scf.out
38.1 kB
scf_epw.out
29.1 kB
pp
B.pz-vbc.UPF
22.2 kB
C.UPF
78.5 kB
C_3.98148.UPF
78.6 kB
Mg.pz-n-vbc.UPF
30.2 kB
Si.pz-vbc.UPF
65.3 kB
pb_s.UPF
410.1 kB
FFTXlib
FFTXlib.md
350 Bytes
Makefile
1.1 kB
README.TEST
628 Bytes
fft_error.f90
1.4 kB
fft_interfaces.f90
11.7 kB
fft_parallel.f90
20.5 kB
fft_param.f90
510 Bytes
fft_scalar.ARM_LIB.f90
19.9 kB
fft_scalar.DFTI.f90
18.1 kB
fft_scalar.ESSL.f90
20.2 kB
fft_scalar.FFTW.f90
21.4 kB
fft_scalar.FFTW3.f90
21.2 kB
fft_scalar.SX6.f90
15.4 kB
fft_scalar.f90
1.2 kB
fft_smallbox.f90
8.1 kB
fft_stick.c
6.6 kB
fft_support.f90
4.8 kB
fft_types.f90
20.5 kB
fftw.c
951.2 kB
fftw.h
13.9 kB
konst.h
86.7 kB
make.depend
784 Bytes
scatter_mod.f90
40.1 kB
stick_base.f90
32.7 kB
stick_set.f90
24.2 kB
test.f90
14.7 kB
PW
examples
ESM_example
README
4.1 kB
reference
Al001_bc2.esm1
5.6 kB
Al001_bc2.out
15.4 kB
Al001_bc2_efield.esm1
5.6 kB
Al001_bc2_efield.out
16.2 kB
Al001_bc3.esm1
5.6 kB
Al001_bc3.out
15.7 kB
Al001_bc3_m002.esm1
5.6 kB
Al001_bc3_m002.out
18.5 kB
Al001_bc3_p002.esm1
5.6 kB
Al001_bc3_p002.out
18.9 kB
Al001_bc3_v00.esm1
5.6 kB
Al001_bc3_v00.out
16.8 kB
Al001_bc3_vm05.esm1
5.6 kB
Al001_bc3_vm05.out
56.0 kB
Al001_bc3_vp05.esm1
5.6 kB
Al001_bc3_vp05.out
63.6 kB
Al001_pbc.esm1
5.6 kB
Al001_pbc.out
15.4 kB
H2O_bc1.esm1
9.3 kB
H2O_bc1.out
15.6 kB
H2O_pbc.esm1
9.3 kB
H2O_pbc.out
12.3 kB
run_example
14.9 kB
EXX_example
Pseudo
CPBE085nlcc.RRKJ3
220.0 kB
CPBE1nlcc.RRKJ3
221.1 kB
NPBE085nlcc.RRKJ3
222.8 kB
NPBE1nlcc.RRKJ3
223.8 kB
OPBE085nlcc.RRKJ3
225.2 kB
OPBE1nlcc.RRKJ3
226.1 kB
reference
c.pbe0.1nlcc.out-80
17.4 kB
co.pbe0.1nlcc.out-80
12.8 kB
n.gaupbe.1nlcc.out-80
18.5 kB
n2.gaupbe.1nlcc.out-80
18.6 kB
n2.hse.1nlcc.out-80
14.9 kB
n2.pbe0.1nlcc.out-80
13.5 kB
o.gaupbe.1nlcc.out-80
15.2 kB
o.hse.1nlcc.out-80
12.3 kB
o.pbe0.1nlcc.out-80
17.6 kB
o2.gaupbe.1nlcc.out-80
14.8 kB
si.PBE0_nq=1.out
18.1 kB
si.PBE0_nq=4.out
18.1 kB
si.gaupbe_nq=1.out
20.1 kB
si.gaupbe_nq=2.out
20.5 kB
si.hse_nq=1.out
18.5 kB
si.hse_nq=4.out
18.9 kB
VCSexample
README
1.4 kB
reference
As.bfgs00.out
97.6 kB
As.bfgs500.out
116.7 kB
As.vcs00.out
464.0 kB
As.vcs500.out
359.0 kB
run_example
8.4 kB
clean_all
45 Bytes
cluster_example
README
623 Bytes
reference
h2o.eigenvalues
312 Bytes
h2o.in
610 Bytes
h2o.out-12
49.5 kB
h2o.out-16
49.6 kB
h2o.out-20
48.7 kB
h2o.out-24
48.2 kB
n.eigenvalues
336 Bytes
n.in
528 Bytes
n.out-12
10.2 kB
n.out-16
10.2 kB
n.out-20
10.2 kB
n.out-24
10.3 kB
nh4+.eigenvalues
312 Bytes
nh4+.in
645 Bytes
nh4+.out-12
29.2 kB
nh4+.out-16
29.6 kB
nh4+.out-20
25.7 kB
nh4+.out-24
25.3 kB
run_example
5.8 kB
example02
README
2.5 kB
reference
al001.mm.out
58.9 kB
al001.rx.out
69.2 kB
co.rx.out
27.5 kB
run_example
5.4 kB
run_xml_example
10.5 kB
example03
README
1.7 kB
reference
si.md2.out
212.9 kB
si.md2_G3X.out
238.6 kB
si.md8.out
319.7 kB
run_example
5.0 kB
run_xml_example
10.0 kB
example04
README
1.2 kB
reference
BP.out
17.7 kB
chg.out
16.3 kB
run_example
3.9 kB
run_xml_example
7.7 kB
example05
README
794 Bytes
reference
Ni_gamma_d8s2.out
14.6 kB
Ni_gamma_d9s1.out
16.8 kB
O.out
11.9 kB
O_gamma.out
12.0 kB
al.out
9.4 kB
run_example
6.1 kB
run_xml_example
8.6 kB
example07
README
1.0 kB
reference
bands.pt.co
34 Bytes
bands.pt.im
533 Bytes
bands.pt.re
281 Bytes
pt.bands.out
14.1 kB
pt.nscf.out
7.7 kB
pt.ph.out
10.1 kB
pt.phX.out
16.8 kB
pt.scf.out
12.1 kB
pt.scf_ph.out
9.7 kB
run_example
3.9 kB
run_xml_example
6.9 kB
example09
README
81 Bytes
reference
c4h6.cp.metaGGA.out
33.0 kB
c4h6.pw.metaGGA.out
10.9 kB
run_example
3.0 kB
run_xml_example
5.1 kB
example10
README
5.4 kB
reference
si.scf.efield.out
34.2 kB
si.scf.efield2.out
35.7 kB
run_example
4.1 kB
run_xml_example
8.1 kB
example11
README
306 Bytes
reference
Fe.band_pbe.out
30.3 kB
Fe.scf_pbe.out
36.6 kB
run_example
3.9 kB
run_xml_example
6.5 kB
example12
README
495 Bytes
reference
Fe.band_pbe.out
39.2 kB
Fe.scf_pbe.out
54.3 kB
run_example
4.3 kB
run_xml_example
7.9 kB
run_all_examples
482 Bytes
tools
Makefile
1.4 kB
bs.awk
2.0 kB
castep2qe.sh
3.5 kB
cif2qe.sh
16.6 kB
dist.f90
7.4 kB
ev.f90
15.6 kB
ev_xml.f90
3.7 kB
kpoints.f90
7.8 kB
make.depend
814 Bytes
md_analyzer.sh
2.7 kB
mv.awk
487 Bytes
pwi2xsf.f90
19.9 kB
pwi2xsf.sh
3.4 kB
pwo2xsf.sh
12.8 kB
qeout2axsf.sh
3.3 kB
xsf2pwi.sh
952 Bytes
configure
2.3 kB
configure_command
109 Bytes
environment_variables
3.4 kB
install
EnvVarUpdate.nsh
10.6 kB
Make.BGP
4.9 kB
Make.BGP-openMP
4.9 kB
Make.BGP-openMP+FFTW
5.0 kB
Make.altix
3.3 kB
Makefile_iotk
63.5 kB
Makefile_lapack
20.6 kB
Makefile_lapack_testing_lin
11.2 kB
README.CINECA_fermi
1.9 kB
README.CRAY-XC30
2.0 kB
README.CRAY-XK7
4.9 kB
README.IDRIS_ADA
5.2 kB
README.IDRIS_TURING
5.5 kB
README.MinGW
1.6 kB
aclocal.m4
1.5 kB
addsonpatch.sh
2.2 kB
addsontool.sh
4.8 kB
build-mingw-cross.sh
5.8 kB
clean
81 Bytes
clean.sh
81 Bytes
config.guess
43.4 kB
config.sub
36.1 kB
configure
389.2 kB
configure-new
375.9 kB
configure.ac
2.7 kB
configure.msg.in
840 Bytes
espresso.nsis
4.2 kB
extlibs_makefile
3.5 kB
includedep.sh
1.8 kB
install-sh
7.1 kB
iotk_config.h
3.3 kB
m4
x_ac_qe_aix_dflags.m4
457 Bytes
x_ac_qe_ar.m4
805 Bytes
x_ac_qe_arch.m4
1.9 kB
x_ac_qe_blas.m4
26.1 kB
x_ac_qe_cc.m4
2.2 kB
x_ac_qe_cpp.m4
747 Bytes
x_ac_qe_default_env.m4
2.5 kB
x_ac_qe_elpa.m4
1.3 kB
x_ac_qe_environ.m4
438 Bytes
x_ac_qe_f77.m4
758 Bytes
x_ac_qe_f90.m4
10.5 kB
x_ac_qe_f90rule.m4
464 Bytes
x_ac_qe_fft.m4
9.1 kB
x_ac_qe_fftw_pointer.m4
596 Bytes
x_ac_qe_lapack.m4
6.4 kB
x_ac_qe_ld.m4
541 Bytes
x_ac_qe_mass.m4
4.6 kB
x_ac_qe_mpi.m4
1.6 kB
x_ac_qe_mpif90.m4
8.6 kB
x_ac_qe_openmp.m4
443 Bytes
x_ac_qe_ranlib.m4
318 Bytes
x_ac_qe_scalapack.m4
3.6 kB
x_ac_qe_signal.m4
489 Bytes
x_ac_qe_wget.m4
251 Bytes
x_ac_qe_wrappers.m4
429 Bytes
make.sys.in
4.9 kB
make_blas.inc.in
1.1 kB
make_lapack.inc.in
2.5 kB
make_wannier90.sys.in
192 Bytes
makedeps.sh
4.7 kB
moduledep.sh
2.2 kB
namedep.sh
3.4 kB
plugins_list
2.3 kB
plugins_makefile
19.3 kB
refresh-configure.sh
483 Bytes
sync-mingw-to-repo.sh
3.3 kB
update_version
839 Bytes
upftools
HGH2QE
README
741 Bytes
hgh2qe.f90
25.1 kB
lininterpol.f90
2.7 kB
Makefile
2.6 kB
README
3.7 kB
casino2upf.f90
2.7 kB
casino_pp.f90
17.0 kB
cpmd2upf.f90
22.9 kB
fhi2upf.f90
13.0 kB
fpmd2upf.f90
29.5 kB
interpolate.f90
21.3 kB
make.depend
1.6 kB
ncpp2upf.f90
10.1 kB
oldcp2upf.f90
6.5 kB
read_upf.f90
12.2 kB
read_upf_tofile.f90
2.8 kB
rrkj2upf.f90
7.5 kB
upf2casino.f90
1.8 kB
upf2upf2.f90
2.9 kB
uspp2upf.f90
1.3 kB
vanderbilt.f90
9.7 kB
vdb2upf.f90
1.2 kB
virtual.f90
23.2 kB
write_upf.f90
15.6 kB