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Add new test for TDDFPT as example. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13218 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sponce 2017-01-03 21:49:35 +00:00
parent 9d90e15323
commit c6091ced79
12 changed files with 14944 additions and 1 deletions
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85
test-suite/extract-tddfpt.x Executable file
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@ -0,0 +1,85 @@
#!/bin/sh
#
# Copyright (C) 2001-2016 Quantum ESPRESSO group
#
# This program is free software; you can redistribute it and/or
# modify it under the terms of the GNU General Public License
# as published by the Free Software Foundation; either version 2
# of the License. See the file `License' in the root directory
# of the present distribution.
#
# Maintainers: Filippo Spiga (filippo.spiga@quantum-espresso.org)
# Samuel Ponce
#
# SP: This can lead to issue if you reach the OS pipe buffer
# You can increase the buffer in /proc/sys/fs/pipe-max-size
fname=$1
args=$(echo $fname | awk -F= '{print $NF}')
### if [[ "$args" == "1" ]]
## then
# SCF
e1=`grep ! $fname | tail -1 | awk '{printf "%12.6f\n", $5}'`
n1=`grep 'convergence has' $fname | tail -1 | awk '{print $6}'`
f1=`grep "Total force" $fname | head -1 | awk '{printf "%8.4f\n", $4}'`
p1=`grep "P= " $fname | tail -1 | awk '{print $6}'`
### fi
# turbo_lanczos.x
alpha=`grep "alpha" $fname | awk '{print $2}'`
beta=`grep "beta " $fname | awk '{print $3}'`
gamma=`grep "gamma" $fname | awk '{print $2}'`
# turbo_spectrum.x
average=`grep "Average =" $fname | awk '{print $3}'`
averageosc=`grep "Average oscillation amplitude" $fname | awk '{print $5}'`
if test "$average" != ""; then
echo average
for x in $average; do echo $x; done
fi
if test "$averageosc" != ""; then
echo averageosc
for x in $averageosc; do echo $x; done
fi
if test "$alpha" != ""; then
echo alpha
for x in $alpha; do echo $x; done
fi
if test "$beta" != ""; then
echo beta
for x in $beta; do echo $x; done
fi
if test "$gamma" != ""; then
echo gamma
for x in $gamma; do echo $x; done
fi
if test "$e1" != ""; then
echo e1
echo $e1
fi
if test "$n1" != ""; then
echo n1
echo $n1
fi
if test "$f1" != ""; then
echo f1
echo $f1
fi
if test "$p1" != ""; then
echo p1
echo $p1

10
test-suite/jobconfig
View File

@ -50,6 +50,10 @@ inputs_args = ('scf_epw.in', '1'), ('nscf_epw.in', '1'), ('epw.in', '3')
program = EPW program = EPW
inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('scf_epw.in', '1'), ('nscf_epw.in', '1'), ('epw_iso.in', '3'), ('epw_aniso.in', '3'), inputs_args = ('scf.in', '1'), ('ph.in', '2'), ('scf_epw.in', '1'), ('nscf_epw.in', '1'), ('epw_iso.in', '3'), ('epw_aniso.in', '3'),
[tddfpt_CH4/]
program = TDDFPT
inputs_args = ('CH4.pw-in', '1'), ('CH4.tddfpt-in', '2'), ('CH4.tddfpt_pp-in', '3'),
[pw_*/] [pw_*/]
program = PW program = PW
@ -59,8 +63,12 @@ program = CP
[epw_*/] [epw_*/]
program = EPW program = EPW
[tddfpt_*/]
program = TDDFPT
[categories] [categories]
pw_all = pw_*?? pw_all = pw_*??
cp_all = cp_*?? cp_all = cp_*??
epw_all = epw_*?? epw_all = epw_*??
_default_ = pw_*?? cp_*?? epw_*?? tddfpt_all = tddfpt_*??
_default_ = pw_*?? cp_*?? epw_*?? tddfpt_*??

52
test-suite/run-tddfpt.sh Executable file
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@ -0,0 +1,52 @@
#!/bin/bash
#
# Copyright (C) 2001-2016 Quantum ESPRESSO group
#
# This program is free software; you can redistribute it and/or
# modify it under the terms of the GNU General Public License
# as published by the Free Software Foundation; either version 2
# of the License. See the file `License' in the root directory
# of the present distribution.
#
# Maintainer: Filippo Spiga (filippo.spiga@quantum-espresso.org)
bash ../ENVIRONMENT
if [[ $QE_USE_MPI == 1 ]]; then
export PARA_PREFIX="mpirun -np ${TESTCODE_NPROCS}"
export PARA_SUFFIX="-npool ${TESTCODE_NPROCS}"
else
unset PARA_PREFIX
unset PARA_SUFFIX
fi
echo $0" "$@
if [[ "$1" == "1" ]]
then
echo "Running PW ..."
echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x ${PARA_SUFFIX} < $2 > $3 2> $4"
${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x ${PARA_SUFFIX} < $2 > $3 2> $4
if [[ -e CRASH ]]
then
cat $3
fi
elif [[ "$1" == "2" ]]
then
echo "Running TURBO LANCZOS ..."
echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/turbo_lanczos.x < $2 > $3 2> $4"
${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/turbo_lanczos.x < $2 > $3 2> $4
if [[ -e CRASH ]]
then
cat $3
fi
elif [[ "$1" == "3" ]]
then
echo "Running TURBO SPECTRUM ..."
echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/turbo_spectrum.x ${PARA_SUFFIX} < $2 > $3 2> $4"
${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/turbo_spectrum.x ${PARA_SUFFIX} < $2 > $3 2> $4
if [[ -e CRASH ]]
then
cat $3
fi
fi

525
test-suite/tddfpt_CH4/C.pz-vbc.UPF Normal file
View File

@ -0,0 +1,525 @@
<PP_INFO>
Generated using ld1 code
Author: P. Giannozzi Generation date: 1990
Info: C LDA 2s2 2p2 VonBarth-Car, l=1 local
0 The Pseudo was generated with a Non-Relativistic Calculation
0.00000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E pseu
2S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000
2P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000
</PP_INFO>
<PP_HEADER>
0 Version Number
C Element
NC Norm - Conserving pseudopotential
F Nonlinear Core Correction
SLA PZ NOGX NOGC PZ Exchange-Correlation functional
4.00000000000 Z valence
0.00000000000 Total energy
0.0000000 0.0000000 Suggested cutoff for wfc and rho
0 Max angular momentum component
269 Number of points in mesh
2 1 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
2S 0 2.00
2P 1 2.00
</PP_HEADER>
<PP_MESH>
<PP_R>
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9.70370971477E+01
</PP_R>
<PP_RAB>
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3.64734884922E+00 3.81522851109E+00 3.99083531452E+00 4.17452492329E+00
4.36666937165E+00
</PP_RAB>
</PP_MESH>
<PP_LOCAL>
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-2.97232711465E+01 -2.97232644586E+01 -2.97232571408E+01 -2.97232491339E+01
-2.97232403730E+01 -2.97232307870E+01 -2.97232202983E+01 -2.97232088218E+01
-2.97231962645E+01 -2.97231825247E+01 -2.97231674909E+01 -2.97231510414E+01
-2.97231330427E+01 -2.97231133490E+01 -2.97230918008E+01 -2.97230682232E+01
-2.97230424253E+01 -2.97230141980E+01 -2.97229833124E+01 -2.97229495182E+01
-2.97229125416E+01 -2.97228720827E+01 -2.97228278138E+01 -2.97227793760E+01
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-2.97008176604E+01 -2.96986977224E+01 -2.96963783951E+01 -2.96938409515E+01
-2.96910649105E+01 -2.96880278744E+01 -2.96847053500E+01 -2.96810705546E+01
-2.96770942036E+01 -2.96727442786E+01 -2.96679857750E+01 -2.96627804264E+01
-2.96570864043E+01 -2.96508579906E+01 -2.96440452213E+01 -2.96365934982E+01
-2.96284431665E+01 -2.96195290552E+01 -2.96097799777E+01 -2.95991181891E+01
-2.95874587969E+01 -2.95747091224E+01 -2.95607680076E+01 -2.95455250658E+01
-2.95288598702E+01 -2.95106410780E+01 -2.94907254849E+01 -2.94689570073E+01
-2.94451655867E+01 -2.94191660146E+01 -2.93907566733E+01 -2.93597181900E+01
-2.93258120033E+01 -2.92887788384E+01 -2.92483370943E+01 -2.92041811419E+01
-2.91559795373E+01 -2.91033731569E+01 -2.90459732622E+01 -2.89833595069E+01
-2.89150779038E+01 -2.88406387727E+01 -2.87595146990E+01 -2.86711385380E+01
-2.85749015095E+01 -2.84701514398E+01 -2.83561912153E+01 -2.82322775312E+01
-2.80976200300E+01 -2.79513809446E+01 -2.77926753801E+01 -2.76205723877E+01
-2.74340970108E+01 -2.72322335051E+01 -2.70139299592E+01 -2.67781045684E+01
-2.65236538364E+01 -2.62494629971E+01 -2.59544189625E+01 -2.56374261068E+01
-2.52974251837E+01 -2.49334156482E+01 -2.45444815981E+01 -2.41298214709E+01
-2.36887815042E+01 -2.32208928061E+01 -2.27259116571E+01 -2.22038623889E+01
-2.16550818419E+01 -2.10802640029E+01 -2.04805029652E+01 -1.98573318636E+01
-1.92127549344E+01 -1.85492693831E+01 -1.78698733791E+01 -1.71780562968E+01
-1.64777674065E+01 -1.57733596623E+01 -1.50695061691E+01 -1.43710883999E+01
-1.36830573315E+01 -1.30102713364E+01 -1.23573177725E+01 -1.17283284789E+01
-1.11268023961E+01 -1.05554507350E+01 -1.00160808847E+01 -9.50953398522E+00
-9.03568737431E+00 -8.59352689059E+00 -8.18128576655E+00 -7.79663764757E+00
-7.43692277738E+00 -7.09938050338E+00 -6.78135969854E+00 -6.48048242196E+00
-6.19474483595E+00 -5.92255131515E+00 -5.66268995596E+00 -5.41426716178E+00
-5.17662327195E+00 -4.94924963820E+00 -4.73172139457E+00 -4.52365205933E+00
-4.32466891129E+00 -4.13440371905E+00 -3.95249226997E+00 -3.77857735393E+00
-3.61231199438E+00 -3.45336163328E+00 -3.30140514752E+00 -3.15613503599E+00
-3.01725715251E+00 -2.88449024086E+00 -2.75756540678E+00 -2.63622558490E+00
-2.52022502071E+00 -2.40932877345E+00 -2.30331224032E+00 -2.20196070163E+00
-2.10506888585E+00 -2.01244055396E+00 -1.92388810192E+00 -1.83923218077E+00
-1.75830133332E+00 -1.68093164696E+00 -1.60696642162E+00 -1.53625585246E+00
-1.46865672641E+00 -1.40403213212E+00 -1.34225118272E+00 -1.28318875067E+00
-1.22672521436E+00 -1.17274621582E+00 -1.12114242916E+00 -1.07180933905E+00
-1.02464702914E+00 -9.79559979624E-01 -9.36456873825E-01 -8.95250413222E-01
-8.55857140650E-01 -8.18197271270E-01 -7.82194530977E-01 -7.47776001918E-01
-7.14871974809E-01 -6.83415807750E-01 -6.53343791254E-01 -6.24595019210E-01
-5.97111265530E-01 -5.70836866221E-01 -5.45718606645E-01 -5.21705613742E-01
-4.98749252996E-01 -4.76803029930E-01 -4.55822495944E-01 -4.35765158285E-01
-4.16590393991E-01 -3.98259367611E-01 -3.80734952553E-01 -3.63981655886E-01
-3.47965546461E-01 -3.32654186181E-01 -3.18016564310E-01 -3.04023034662E-01
-2.90645255556E-01 -2.77856132418E-01 -2.65629762904E-01 -2.53941384436E-01
-2.42767324054E-01 -2.32084950467E-01 -2.21872628218E-01 -2.12109673864E-01
-2.02776314086E-01 -1.93853645642E-01 -1.85323597078E-01 -1.77168892131E-01
-1.69373014736E-01 -1.61920175578E-01 -1.54795280111E-01 -1.47983897985E-01
-1.41472233826E-01 -1.35247099287E-01 -1.29295886344E-01 -1.23606541756E-01
-1.18167542657E-01 -1.12967873214E-01 -1.07997002321E-01 -1.03244862264E-01
-9.87018283368E-02 -9.43586993423E-02 -9.02066789603E-02 -8.62373579305E-02
-8.24426970215E-02
</PP_LOCAL>
<PP_NONLOCAL>
<PP_BETA>
1 0 Beta L
219
1.09119164250E-02 1.14141682567E-02 1.19395372411E-02 1.24890883887E-02
1.30639335918E-02 1.36652383221E-02 1.42942192368E-02 1.49521508762E-02
1.56403651833E-02 1.63602567647E-02 1.71132833675E-02 1.79009697042E-02
1.87249117559E-02 1.95867777263E-02 2.04883128226E-02 2.14313440354E-02
2.24177801346E-02 2.34496197971E-02 2.45289520792E-02 2.56579635859E-02
2.68389403770E-02 2.80742741769E-02 2.93664671488E-02 3.07181361880E-02
3.21320186492E-02 3.36109780717E-02 3.51580094237E-02 3.67762457792E-02
3.84689649919E-02 4.02395939732E-02 4.20917191858E-02 4.40290918706E-02
4.60556342237E-02 4.81754522666E-02 5.03928338776E-02 5.27122740862E-02
5.51384716514E-02 5.76763304148E-02 6.03309974813E-02 6.31078487573E-02
6.60125031801E-02 6.90508417131E-02 7.22290167528E-02 7.55534662947E-02
7.90309185058E-02 8.26684106172E-02 8.64733125671E-02 9.04533266809E-02
9.46165064431E-02 9.89712799992E-02 1.03526459246E-01 1.08291272770E-01
1.13275355656E-01 1.18488796603E-01 1.23942141893E-01 1.29646437497E-01
1.35613213655E-01 1.41854545825E-01 1.48383058059E-01 1.55211954874E-01
1.62355048099E-01 1.69826778680E-01 1.77642257306E-01 1.85817275986E-01
1.94368367049E-01 2.03312794737E-01 2.12668641907E-01 2.22454795713E-01
2.32691018669E-01 2.43397975881E-01 2.54597270950E-01 2.66311495169E-01
2.78564270758E-01 2.91380292739E-01 3.04785383599E-01 3.18806536603E-01
3.33471966638E-01 3.48811177823E-01 3.64854990224E-01 3.81635639943E-01
3.99186794490E-01 4.17543654874E-01 4.36742981469E-01 4.56823200530E-01
4.77824437834E-01 4.99788612210E-01 5.22759511567E-01 5.46782855048E-01
5.71906344793E-01 5.98179810565E-01 6.25655197729E-01 6.54386777629E-01
6.84431054295E-01 7.15847078689E-01 7.48696311060E-01 7.83042741609E-01
8.18953122070E-01 8.56496781721E-01 8.95746066180E-01 9.36775970383E-01
9.79664569977E-01 1.02449277469E+00 1.07134457739E+00 1.12030703095E+00
1.17147003668E+00 1.22492668215E+00 1.28077288844E+00 1.33910733649E+00
1.40003150700E+00 1.46364938723E+00 1.53006700548E+00 1.59939240875E+00
1.67173497490E+00 1.74720489842E+00 1.82591247195E+00 1.90796715133E+00
1.99347642841E+00 2.08254443362E+00 2.17527031529E+00 2.27174606928E+00
2.37205402307E+00 2.47626388713E+00 2.58442905244E+00 2.69658211322E+00
2.81272966021E+00 2.93284598230E+00 3.05686569645E+00 3.18467472687E+00
3.31610011638E+00 3.45089805737E+00 3.58873964402E+00 3.72919488236E+00
3.87171473869E+00 4.01560936397E+00 4.16002775495E+00 4.30393047489E+00
4.44606476658E+00 4.58493808565E+00 4.71879127054E+00 4.84557496510E+00
4.96293187144E+00 5.06818462457E+00 5.15833922433E+00 5.23010336647E+00
5.27992998877E+00 5.30408959717E+00 5.29877811997E+00 5.26026736806E+00
5.18509924185E+00 5.07032501099E+00 4.91378342041E+00 4.71440417631E+00
4.47251535633E+00 4.19012251658E+00 3.87111916315E+00 3.52138354493E+00
3.14871523455E+00 2.76257689930E+00 2.37362465447E+00 1.99304073912E+00
1.63171975386E+00 1.29939594463E+00 1.00382759520E+00 7.50163583134E-01
5.40600675885E-01 3.74396433541E-01 2.48238825614E-01 1.56904914202E-01
9.40843674598E-02 5.32167425136E-02 2.82014768880E-02 1.38831641636E-02
6.27743891557E-03 2.56461220912E-03 9.21317345749E-04 2.75433412799E-04
5.83029321428E-05 1.16326157773E-06 -6.94000232033E-06 -4.55795263725E-06
-1.99740477429E-06 -6.97140527485E-07 -2.03130279228E-07 -5.00983511413E-08
-1.04600475256E-08 -1.83553171967E-09 -2.67484430064E-10 -3.18760278112E-11
-3.05102136875E-12 -2.29888676828E-13 -1.33861922524E-14 -6.11328854205E-16
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
</PP_BETA>
<PP_DIJ>
1 Number of nonzero Dij
1 1 1.16957606628E+00
</PP_DIJ>
</PP_NONLOCAL>
<PP_PSWFC>
2S 0 2.00 Wavefunction
2.28061240000E-04 2.38558440000E-04 2.49538800000E-04 2.61024580000E-04
2.73039020000E-04 2.85606480000E-04 2.98752390000E-04 3.12503390000E-04
3.26887320000E-04 3.41933330000E-04 3.57671890000E-04 3.74134870000E-04
3.91355630000E-04 4.09369040000E-04 4.28211580000E-04 4.47921440000E-04
4.68538520000E-04 4.90104600000E-04 5.12663350000E-04 5.36260480000E-04
5.60943780000E-04 5.86763250000E-04 6.13771200000E-04 6.42022340000E-04
6.71573900000E-04 7.02485750000E-04 7.34820510000E-04 7.68643690000E-04
8.04023830000E-04 8.41032590000E-04 8.79744970000E-04 9.20239420000E-04
9.62597970000E-04 1.00690650000E-03 1.05325470000E-03 1.10173660000E-03
1.15245050000E-03 1.20549900000E-03 1.26098980000E-03 1.31903540000E-03
1.37975340000E-03 1.44326690000E-03 1.50970470000E-03 1.57920160000E-03
1.65189850000E-03 1.72794280000E-03 1.80748890000E-03 1.89069820000E-03
1.97773950000E-03 2.06878950000E-03 2.16403300000E-03 2.26366360000E-03
2.36788350000E-03 2.47690450000E-03 2.59094810000E-03 2.71024640000E-03
2.83504180000E-03 2.96558830000E-03 3.10215160000E-03 3.24500980000E-03
3.39445400000E-03 3.55078880000E-03 3.71433320000E-03 3.88542090000E-03
4.06440160000E-03 4.25164090000E-03 4.44752220000E-03 4.65244650000E-03
4.86683400000E-03 5.09112480000E-03 5.32577980000E-03 5.57128190000E-03
5.82813710000E-03 6.09687560000E-03 6.37805320000E-03 6.67225250000E-03
6.98008430000E-03 7.30218940000E-03 7.63923960000E-03 7.99194030000E-03
8.36103140000E-03 8.74729010000E-03 9.15153220000E-03 9.57461520000E-03
1.00174400000E-02 1.04809540000E-02 1.09661540000E-02 1.14740890000E-02
1.20058630000E-02 1.25626400000E-02 1.31456460000E-02 1.37561760000E-02
1.43955950000E-02 1.50653480000E-02 1.57669610000E-02 1.65020480000E-02
1.72723210000E-02 1.80795920000E-02 1.89257890000E-02 1.98129560000E-02
2.07432710000E-02 2.17190510000E-02 2.27427690000E-02 2.38170670000E-02
2.49447670000E-02 2.61288960000E-02 2.73726990000E-02 2.86796610000E-02
3.00535350000E-02 3.14983670000E-02 3.30185220000E-02 3.46187250000E-02
3.63040940000E-02 3.80801840000E-02 3.99530350000E-02 4.19292250000E-02
4.40159300000E-02 4.62209910000E-02 4.85529910000E-02 5.10213370000E-02
5.36363540000E-02 5.64093920000E-02 5.93529420000E-02 6.24807640000E-02
6.58080320000E-02 6.93514920000E-02 7.31296380000E-02 7.71628970000E-02
8.14738390000E-02 8.60874020000E-02 9.10311230000E-02 9.63353900000E-02
1.02033710000E-01 1.08162940000E-01 1.14763610000E-01 1.21880100000E-01
1.29560890000E-01 1.37858740000E-01 1.46830770000E-01 1.56538460000E-01
1.67047540000E-01 1.78427610000E-01 1.90751620000E-01 2.04094960000E-01
2.18534240000E-01 2.34145590000E-01 2.51002410000E-01 2.69172570000E-01
2.88714910000E-01 3.09675080000E-01 3.32080720000E-01 3.55936040000E-01
3.81216000000E-01 4.07860320000E-01 4.35767680000E-01 4.64790660000E-01
4.94731850000E-01 5.25341850000E-01 5.56319700000E-01 5.87316160000E-01
6.17940180000E-01 6.47768460000E-01 6.76357740000E-01 7.03259030000E-01
7.28032750000E-01 7.50263620000E-01 7.69573940000E-01 7.85634540000E-01
7.98172620000E-01 8.06976450000E-01 8.11897290000E-01 8.12848980000E-01
8.09806150000E-01 8.02801390000E-01 7.91922100000E-01 7.77307050000E-01
7.59142580000E-01 7.37658640000E-01 7.13124220000E-01 6.85842340000E-01
6.56144670000E-01 6.24385610000E-01 5.90936210000E-01 5.56177930000E-01
5.20496240000E-01 4.84274450000E-01 4.47887530000E-01 4.11696340000E-01
3.76042110000E-01 3.41241450000E-01 3.07581890000E-01 2.75318040000E-01
2.44668500000E-01 2.15813570000E-01 1.88893830000E-01 1.64009610000E-01
1.41221420000E-01 1.20551280000E-01 1.01984980000E-01 8.54750970000E-02
7.09447920000E-02 5.82921310000E-02 4.73948360000E-02 3.81152710000E-02
3.03054550000E-02 2.38119420000E-02 1.84803600000E-02 1.41594970000E-02
1.07047720000E-02 7.98103950000E-03 5.86466740000E-03 4.24489950000E-03
3.02452910000E-03 2.11996200000E-03 1.46075900000E-03 9.88770080000E-04
6.56975680000E-04 4.28149640000E-04 2.73446490000E-04 1.71001470000E-04
1.04611490000E-04 6.25449480000E-05 3.65088500000E-05 2.07842100000E-05
1.15267480000E-05 6.21992080000E-06 3.26108620000E-06 1.65956250000E-06
8.18667970000E-07 3.90913520000E-07 1.80412660000E-07 8.03596320000E-08
3.45152480000E-08 1.43387890000E-08 5.93228830000E-09 2.35424230000E-09
8.94471490000E-10 3.24711200000E-10 1.12391220000E-10 3.70099790000E-11
1.15680410000E-11 3.42383290000E-12 9.57164160000E-13 2.52081250000E-13
6.23708290000E-14 1.44564310000E-14 3.12948980000E-15 6.30743890000E-16
1.17969830000E-16 2.04048250000E-17 3.25218780000E-18 4.75843400000E-19
6.36631050000E-20 7.75635790000E-21 8.56845860000E-22 8.54407110000E-23
7.65414440000E-24 6.12994000000E-25 4.36619470000E-26 2.75101980000E-27
1.52467280000E-28 7.38903300000E-30 3.11203400000E-31 1.13172540000E-32
3.52974210000E-34 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00
2P 1 2.00 Wavefunction
8.98957130000E-07 9.83615700000E-07 1.07624690000E-06 1.17760160000E-06
1.28850130000E-06 1.40984480000E-06 1.54261580000E-06 1.68789030000E-06
1.84684590000E-06 2.02077100000E-06 2.21107530000E-06 2.41930140000E-06
2.64713680000E-06 2.89642840000E-06 3.16919680000E-06 3.46765280000E-06
3.79421550000E-06 4.15153180000E-06 4.54249780000E-06 4.97028250000E-06
5.43835320000E-06 5.95050370000E-06 6.51088500000E-06 7.12403930000E-06
7.79493630000E-06 8.52901360000E-06 9.33222110000E-06 1.02110690000E-05
1.11726800000E-05 1.22248480000E-05 1.33761020000E-05 1.46357710000E-05
1.60140660000E-05 1.75221570000E-05 1.91722670000E-05 2.09777700000E-05
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3.54099120000E-26
</PP_PSWFC>
<PP_RHOATOM>
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</PP_RHOATOM>

31
test-suite/tddfpt_CH4/CH4.pw-in Normal file
View File

@ -0,0 +1,31 @@
&control
calculation = 'scf'
title = 'TDDFPT CH4 Test'
restart_mode='from_scratch',
pseudo_dir = './',
outdir='./out',
prefix='CH4'
/
&system
ibrav = 1,
celldm(1) = 30,
nat = 5,
ntyp = 2,
ecutwfc = 25
/
&electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-10
/
ATOMIC_SPECIES
C 1.0 C.pz-vbc.UPF
H 1.0 H.pz-vbc.UPF
ATOMIC_POSITIONS {Angstrom}
C 0.000000000 0.000000000 0.000000000
H 0.642814093 0.642814093 0.642814093
H -0.642814093 -0.642814093 0.642814093
H 0.642814093 -0.642814093 -0.642814093
H -0.642814093 0.642814093 -0.642814093
K_POINTS {gamma}

10
test-suite/tddfpt_CH4/CH4.tddfpt-in Normal file
View File

@ -0,0 +1,10 @@
&lr_input
prefix="CH4",
outdir='./out',
restart_step=250,
restart=.false.
/
&lr_control
itermax=500,
ipol=4
/

12
test-suite/tddfpt_CH4/CH4.tddfpt_pp-in Normal file
View File

@ -0,0 +1,12 @@
&lr_input
prefix='CH4',
outdir='./out',
itermax0 = 500
itermax = 10000
extrapolation="osc"
epsil=0.01
start=0.0d0
end=3.50d0
increment=0.001d0
ipol=4
/

219
test-suite/tddfpt_CH4/H.pz-vbc.UPF Normal file
View File

@ -0,0 +1,219 @@
<PP_INFO>
Generated using ld1 code
Author: P. Giannozzi Generation date: 1990
Info: H LDA 1s1 VonBarth-Car local
0 The Pseudo was generated with a Non-Relativistic Calculation
0.00000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E pseu
1S 0 0 1.00 0.00000000000 0.00000000000 0.00000000000
</PP_INFO>
<PP_HEADER>
0 Version Number
H Element
NC Norm - Conserving pseudopotential
F Nonlinear Core Correction
SLA PZ NOGX NOGC PZ Exchange-Correlation functional
1.00000000000 Z valence
0.00000000000 Total energy
0.0000000 0.0000000 Suggested cutoff for wfc and rho
-1 Max angular momentum component
131 Number of points in mesh
1 0 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
1S 0 1.00
</PP_HEADER>
<PP_MESH>
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1.03045079419E-01 1.09690916060E-01 1.16765372340E-01 1.24296091849E-01
1.32312501038E-01 1.40845924201E-01 1.49929705873E-01 1.59599341129E-01
1.69892614279E-01 1.80849746511E-01 1.92513553057E-01 2.04929610496E-01
2.18146434841E-01 2.32215671121E-01 2.47192295183E-01 2.63134828509E-01
2.80105566896E-01 2.98170823873E-01 3.17401189824E-01 3.37871807821E-01
3.59662667250E-01 3.82858916368E-01 4.07551195021E-01 4.33835988825E-01
4.61816006183E-01 4.91600579622E-01 5.23306093008E-01 5.57056436325E-01
5.92983489772E-01 6.31227639093E-01 6.71938324130E-01 7.15274622771E-01
7.61405872544E-01 8.10512332311E-01 8.62785886629E-01 9.18430795549E-01
9.77664492762E-01 1.04071843523E+00 1.10783900759E+00 1.17928848495E+00
1.25534605770E+00 1.33630892245E+00 1.42249344335E+00 1.51423638829E+00
1.61189624482E+00 1.71585462097E+00 1.82651773633E+00 1.94431800944E+00
2.06971574742E+00 2.20320094466E+00 2.34529519748E+00 2.49655374224E+00
2.65756762500E+00 2.82896601102E+00 3.01141864319E+00 3.20563845916E+00
3.41238437707E+00 3.63246426109E+00 3.86673807815E+00
</PP_RAB>
</PP_MESH>
<PP_LOCAL>
-1.28520734427E+01 -1.28477738461E+01 -1.28429043374E+01 -1.28373897623E+01
-1.28311451659E+01 -1.28240745458E+01 -1.28160694557E+01 -1.28070074434E+01
-1.27967503082E+01 -1.27851421602E+01 -1.27720072639E+01 -1.27571476510E+01
-1.27403404858E+01 -1.27213351692E+01 -1.26998501721E+01 -1.26755695914E+01
-1.26481394325E+01 -1.26171636282E+01 -1.25821998225E+01 -1.25427549619E+01
-1.24982807663E+01 -1.24481691770E+01 -1.23917479276E+01 -1.23282764256E+01
-1.22569422046E+01 -1.21768582750E+01 -1.20870617994E+01 -1.19865146239E+01
-1.18741063179E+01 -1.17486605129E+01 -1.16089454723E+01 -1.14536899624E+01
-1.12816056190E+01 -1.10914170789E+01 -1.08819011471E+01 -1.06519361513E+01
-1.04005623252E+01 -1.01270535093E+01 -9.83099956200E+00 -9.51239758030E+00
-9.17174826485E+00 -8.81015154043E+00 -8.42939293729E+00 -8.03200948773E+00
-7.62132142072E+00 -7.20141440844E+00 -6.77705742491E+00 -6.35354445007E+00
-5.93645523944E+00 -5.53134165780E+00 -5.14336112886E+00 -4.77689553020E+00
-4.43520848186E+00 -4.12020105875E+00 -3.83231994255E+00 -3.57064956816E+00
-3.33318260449E+00 -3.11721972628E+00 -2.91981450742E+00 -2.73816754273E+00
-2.56989350774E+00 -2.41313003425E+00 -2.26650901749E+00 -2.12904646842E+00
-2.00001310323E+00 -1.87882857167E+00 -1.76499416977E+00 -1.65805827847E+00
-1.55760156978E+00 -1.46323125812E+00 -1.37457855759E+00 -1.29129705286E+00
-1.21306131943E+00 -1.13956564946E+00 -1.07052285704E+00 -1.00566315594E+00
-9.44733105482E-01 -8.87494620162E-01 -8.33724039357E-01 -7.83211253354E-01
-7.35758882343E-01 -6.91181505154E-01 -6.49304934717E-01 -6.09965537422E-01
-5.73009593720E-01 -5.38292697458E-01 -5.05679191609E-01 -4.75041638191E-01
-4.46260320297E-01 -4.19222774302E-01 -3.93823350408E-01 -3.69962799815E-01
-3.47547886901E-01 -3.26491024908E-01 -3.06709933690E-01 -2.88127318203E-01
-2.70670566473E-01 -2.54271465864E-01 -2.38865936533E-01 -2.24393781041E-01
-2.10798449124E-01 -1.98026816728E-01 -1.86028978421E-01 -1.74758052391E-01
-1.64169997248E-01 -1.54223439937E-01 -1.44879514069E-01 -1.36101708050E-01
-1.27855722413E-01 -1.20109335791E-01 -1.12832279008E-01 -1.05996116807E-01
-9.95741367357E-02 -9.35412447679E-02 -8.78738672468E-02 -8.25498587716E-02
-7.75484156634E-02 -7.28499946747E-02 -6.84362366233E-02 -6.42898946538E-02
-6.03947668446E-02 -5.67356328994E-02 -5.32981946727E-02 -5.00690202999E-02
-4.70354917120E-02 -4.41857553301E-02 -4.15086757474E-02 -3.89937922172E-02
-3.66312777775E-02 -3.44119008517E-02 -3.23269891763E-02
</PP_LOCAL>
<PP_NONLOCAL>
<PP_DIJ>
0 Number of nonzero Dij
</PP_DIJ>
</PP_NONLOCAL>
<PP_PSWFC>
1S 0 1.00 Wavefunction
2.88417980000E-02 3.06992250000E-02 3.26758880000E-02 3.47793630000E-02
3.70176890000E-02 3.93993980000E-02 4.19335360000E-02 4.46296930000E-02
4.74980260000E-02 5.05492900000E-02 5.37948600000E-02 5.72467610000E-02
6.09176880000E-02 6.48210330000E-02 6.89709010000E-02 7.33821290000E-02
7.80702990000E-02 8.30517390000E-02 8.83435240000E-02 9.39634680000E-02
9.99300930000E-02 1.06262600000E-01 1.12980800000E-01 1.20105060000E-01
1.27656180000E-01 1.35655270000E-01 1.44123610000E-01 1.53082380000E-01
1.62552520000E-01 1.72554300000E-01 1.83107100000E-01 1.94228900000E-01
2.05935850000E-01 2.18241720000E-01 2.31157310000E-01 2.44689750000E-01
2.58841850000E-01 2.73611310000E-01 2.88989960000E-01 3.04963070000E-01
3.21508570000E-01 3.38596550000E-01 3.56188710000E-01 3.74238100000E-01
3.92689030000E-01 4.11477200000E-01 4.30530040000E-01 4.49767230000E-01
4.69101320000E-01 4.88438290000E-01 5.07678040000E-01 5.26714510000E-01
5.45435510000E-01 5.63722120000E-01 5.81447800000E-01 5.98477370000E-01
6.14666190000E-01 6.29859740000E-01 6.43894030000E-01 6.56596810000E-01
6.67789700000E-01 6.77290980000E-01 6.84919040000E-01 6.90496050000E-01
6.93851860000E-01 6.94828030000E-01 6.93282060000E-01 6.89091610000E-01
6.82158800000E-01 6.72414560000E-01 6.59822730000E-01 6.44383970000E-01
6.26139280000E-01 6.05172840000E-01 5.81614290000E-01 5.55639920000E-01
5.27472870000E-01 4.97381950000E-01 4.65679080000E-01 4.32715040000E-01
3.98873460000E-01 3.64563110000E-01 3.30208380000E-01 2.96238340000E-01
2.63074440000E-01 2.31117590000E-01 2.00735080000E-01 1.72248160000E-01
1.45921080000E-01 1.21952430000E-01 1.00469460000E-01 8.15259110000E-02
6.51037310000E-02 5.11184740000E-02 3.94280920000E-02 2.98443810000E-02
2.21461340000E-02 1.60929310000E-02 1.14384770000E-02 7.94251530000E-03
5.38057890000E-03 3.55111180000E-03 2.27982720000E-03 1.42143930000E-03
8.59150620000E-04 5.02420710000E-04 2.83624610000E-04 1.54298730000E-04
8.07158740000E-05 4.05091800000E-05 1.94783590000E-05 9.00917540000E-06
4.14767900000E-06 1.81282520000E-06 7.49686700000E-07 2.92297650000E-07
1.07038760000E-07 3.66664760000E-08 1.16987270000E-08 3.46064980000E-09
9.44509430000E-10 2.36607150000E-10 5.41028540000E-11 1.12260320000E-11
2.10050760000E-12 3.52060130000E-13 5.24831520000E-14 6.90637980000E-15
7.95818150000E-16 7.96141140000E-17 6.85203010000E-18
</PP_PSWFC>
<PP_RHOATOM>
8.31849311873E-04 9.42442415601E-04 1.06771365659E-03 1.20960409069E-03
1.37030929890E-03 1.55231256276E-03 1.75842144146E-03 1.99180949727E-03
2.25606247390E-03 2.55523071950E-03 2.89388696242E-03 3.27719164499E-03
3.71096471127E-03 4.20176631919E-03 4.75698518475E-03 5.38493685657E-03
6.09497158595E-03 6.89759135092E-03 7.80457823274E-03 8.82913331859E-03
9.98602348699E-03 1.12917401588E-02 1.27646611686E-02 1.44252254376E-02
1.62961002922E-02 1.84023522788E-02 2.07716149594E-02 2.34342150665E-02
2.64233217584E-02 2.97749864485E-02 3.35282100704E-02 3.77248655952E-02
4.24095743152E-02 4.76294483486E-02 5.34337019664E-02 5.98730737551E-02
6.69991033114E-02 7.48631489599E-02 8.35151969808E-02 9.30024740638E-02
1.03367760583E-01 1.14647623672E-01 1.26870397131E-01 1.40054155492E-01
1.54204674282E-01 1.69313486120E-01 1.85356115342E-01 2.02290561182E-01
2.20056048426E-01 2.38571963138E-01 2.57736992298E-01 2.77428175045E-01
2.97499895569E-01 3.17782628577E-01 3.38081544125E-01 3.58175162402E-01
3.77814525129E-01 3.96723292073E-01 4.14599521870E-01 4.31119370902E-01
4.45943083426E-01 4.58723071589E-01 4.69114091355E-01 4.76784795066E-01
4.81430403625E-01 4.82785991274E-01 4.80640014718E-01 4.74847246972E-01
4.65340628417E-01 4.52141340500E-01 4.35366035025E-01 4.15230700793E-01
3.92050397959E-01 3.66234166274E-01 3.38275182332E-01 3.08735720698E-01
2.78227628586E-01 2.47388804186E-01 2.16857005550E-01 1.87242305842E-01
1.59100037092E-01 1.32906261173E-01 1.09037574222E-01 8.77571540860E-02
6.92081609813E-02 5.34153404074E-02 4.02945723426E-02 2.96694286234E-02
2.12929615884E-02 1.48723951829E-02 1.00941123927E-02 6.64647416438E-03
4.23849579012E-03 2.61309838409E-03 1.55457443876E-03 8.90687077273E-04
4.90451251146E-04 2.58982428171E-04 1.30838756080E-04 6.30835492907E-05
2.89506292991E-05 1.26103950161E-05 5.19761206186E-06 2.02048968358E-06
7.38139787846E-07 2.52426569837E-07 8.04429193977E-08 2.38080980796E-08
6.51505231558E-09 1.64099366427E-09 3.79406469333E-10 8.11652413880E-11
1.72032410870E-11 3.28633520576E-12 5.62030148157E-13 8.54379161955E-14
1.14572961423E-14 1.34443046226E-15 1.36860213421E-16 1.19760970382E-17
8.92098063359E-19 5.59829434311E-20 2.92711881095E-21 1.26023794465E-22
4.41213217766E-24 1.23946335136E-25 2.75448124386E-27 4.76980819418E-29
6.33326527869E-31 6.33840714800E-33 4.69503164913E-35
</PP_RHOATOM>

318
test-suite/tddfpt_CH4/benchmark.out.SVN.inp=CH4.pw-in.args=1 Normal file
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@ -0,0 +1,318 @@
Program PWSCF v.6.0 (svn rev. 13217) starts on 3Jan2017 at 15:35:20
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
gamma-point specific algorithms are used
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 7153 7153 1789 455863 455863 57051
Title:
TDDFPT CH4 Test
bravais-lattice index = 1
lattice parameter (alat) = 30.0000 a.u.
unit-cell volume = 27000.0000 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 30.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for C read from file:
./C.pz-vbc.UPF
MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 269 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for H read from file:
./H.pz-vbc.UPF
MD5 check sum: 90becb985b714f09656c73597998d266
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 131 points, 0 beta functions with:
atomic species valence mass pseudopotential
C 4.00 1.00000 C ( 1.00)
H 1.00 1.00000 H ( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 H tau( 2) = ( 0.0404914 0.0404914 0.0404914 )
3 H tau( 3) = ( -0.0404914 -0.0404914 0.0404914 )
4 H tau( 4) = ( 0.0404914 -0.0404914 -0.0404914 )
5 H tau( 5) = ( -0.0404914 0.0404914 -0.0404914 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 227932 G-vectors FFT dimensions: ( 96, 96, 96)
Estimated max dynamical RAM per process > 164.66Mb
Initial potential from superposition of free atoms
Check: negative starting charge= -0.039302
starting charge 7.99987, renormalised to 8.00000
negative rho (up, down): 3.930E-02 0.000E+00
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 1.0 secs
per-process dynamical memory: 118.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 1.153E-02 0.000E+00
total cpu time spent up to now is 1.8 secs
total energy = -15.61261627 Ry
Harris-Foulkes estimate = -15.99153253 Ry
estimated scf accuracy < 0.55731226 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.97E-03, avg # of iterations = 2.0
negative rho (up, down): 6.103E-03 0.000E+00
total cpu time spent up to now is 2.6 secs
total energy = -15.73681308 Ry
Harris-Foulkes estimate = -15.83963051 Ry
estimated scf accuracy < 0.18806303 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.35E-03, avg # of iterations = 2.0
negative rho (up, down): 1.929E-04 0.000E+00
total cpu time spent up to now is 3.4 secs
total energy = -15.77581384 Ry
Harris-Foulkes estimate = -15.77833421 Ry
estimated scf accuracy < 0.00499913 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.25E-05, avg # of iterations = 2.0
negative rho (up, down): 3.189E-04 0.000E+00
total cpu time spent up to now is 4.2 secs
total energy = -15.77711042 Ry
Harris-Foulkes estimate = -15.77736409 Ry
estimated scf accuracy < 0.00055354 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.92E-06, avg # of iterations = 1.0
negative rho (up, down): 1.260E-05 0.000E+00
total cpu time spent up to now is 4.9 secs
total energy = -15.77714188 Ry
Harris-Foulkes estimate = -15.77714835 Ry
estimated scf accuracy < 0.00001356 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.69E-07, avg # of iterations = 3.0
negative rho (up, down): 8.347E-08 0.000E+00
total cpu time spent up to now is 5.7 secs
total energy = -15.77714618 Ry
Harris-Foulkes estimate = -15.77714970 Ry
estimated scf accuracy < 0.00000894 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.12E-07, avg # of iterations = 1.0
negative rho (up, down): 1.030E-08 0.000E+00
total cpu time spent up to now is 6.3 secs
total energy = -15.77714675 Ry
Harris-Foulkes estimate = -15.77714700 Ry
estimated scf accuracy < 0.00000068 Ry
iteration # 8 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.51E-09, avg # of iterations = 2.0
total cpu time spent up to now is 6.9 secs
total energy = -15.77714687 Ry
Harris-Foulkes estimate = -15.77714688 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 9 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.55E-10, avg # of iterations = 2.0
total cpu time spent up to now is 7.5 secs
total energy = -15.77714687 Ry
Harris-Foulkes estimate = -15.77714688 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 10 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.28E-10, avg # of iterations = 1.0
total cpu time spent up to now is 8.1 secs
total energy = -15.77714687 Ry
Harris-Foulkes estimate = -15.77714687 Ry
estimated scf accuracy < 3.6E-09 Ry
iteration # 11 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.46E-11, avg # of iterations = 2.0
total cpu time spent up to now is 8.7 secs
total energy = -15.77714687 Ry
Harris-Foulkes estimate = -15.77714687 Ry
estimated scf accuracy < 4.0E-10 Ry
iteration # 12 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.97E-12, avg # of iterations = 2.0
total cpu time spent up to now is 9.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 28526 PWs) bands (ev):
-16.9088 -9.3076 -9.3076 -9.3076
highest occupied level (ev): -9.3076
! total energy = -15.77714687 Ry
Harris-Foulkes estimate = -15.77714687 Ry
estimated scf accuracy < 5.8E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -46.10024465 Ry
hartree contribution = 23.71656347 Ry
xc contribution = -6.06421408 Ry
ewald contribution = 12.67074838 Ry
convergence has been achieved in 12 iterations
Writing output data file CH4.save
init_run : 1.90s CPU 0.96s WALL ( 1 calls)
electrons : 16.50s CPU 8.27s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.62s CPU 0.31s WALL ( 1 calls)
potinit : 0.65s CPU 0.33s WALL ( 1 calls)
Called by electrons:
c_bands : 7.37s CPU 3.69s WALL ( 12 calls)
sum_band : 3.39s CPU 1.70s WALL ( 12 calls)
v_of_rho : 3.76s CPU 1.88s WALL ( 13 calls)
mix_rho : 2.04s CPU 1.03s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.08s CPU 0.04s WALL ( 25 calls)
regterg : 7.32s CPU 3.66s WALL ( 12 calls)
Called by sum_band:
Called by *egterg:
h_psi : 7.23s CPU 3.62s WALL ( 35 calls)
g_psi : 0.02s CPU 0.02s WALL ( 22 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 34 calls)
Called by h_psi:
h_psi:pot : 7.18s CPU 3.60s WALL ( 35 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 35 calls)
vloc_psi : 7.16s CPU 3.58s WALL ( 35 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 35 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 35 calls)
fft : 4.24s CPU 2.12s WALL ( 51 calls)
fftw : 7.60s CPU 3.81s WALL ( 168 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 0.99s CPU 0.51s WALL ( 219 calls)
PWSCF : 18.58s CPU 9.33s WALL
This run was terminated on: 15:35:29 3Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

13605
test-suite/tddfpt_CH4/benchmark.out.SVN.inp=CH4.tddfpt-in.args=2 Normal file
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64
test-suite/tddfpt_CH4/benchmark.out.SVN.inp=CH4.tddfpt_pp-in.args=3 Normal file
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@ -0,0 +1,64 @@
Warning: Only a single CPU will be used!
Program TDDFPT_PP v.6.0 (svn rev. 13217) starts on 3Jan2017 at 15:42:23
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Reading 500 Lanczos steps for direction 1
500 steps will be considered
Reading 500 Lanczos steps for direction 2
500 steps will be considered
Reading 500 Lanczos steps for direction 3
500 steps will be considered
Polarization direction:1
Lanczos coefficients:
Average = 13.08055113
Average oscillation amplitude = 0.33575665
Polarization direction:2
Lanczos coefficients:
Average = 13.08055113
Average oscillation amplitude = 0.33575667
Polarization direction:3
Lanczos coefficients:
Average = 13.08055113
Average oscillation amplitude = 0.33575667
Data ready, starting to calculate observables...
Broadening = 0.01000000 Ry
Output file name: CH4.plot_chi.dat
chi_i_j: dipole polarizability tensor in units of e^2*a_0^2/energy
S: oscillator strength in units of 1/energy
S(\hbar \omega) = 2m/( 3 \pi e^2 \hbar) \omega sum_j chi_j_j
S(\hbar \omega) satisfies the f-sum rule: \int_0^\infty dE S(E) = N_el
Functions are reported in \hbar.\omega Energy unit is (Ry)
TDDFPT_PP : 21.62s CPU 10.83s WALL
This run was terminated on: 15:42:34 3Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

14
test-suite/userconfig.tmp
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@ -62,6 +62,20 @@ tolerance = ( (1.0e-6, 5.0e-3, 'e1'),
(2.0e-2, 5.0e-4, 'allDyn'), (2.0e-2, 5.0e-4, 'allDyn'),
(1.0e-4, 5.0e-4, 'bcsgap')) (1.0e-4, 5.0e-4, 'bcsgap'))
[TDDFPT]
exe = XXXXXX/test-suite/run-tddfpt.sh
extract_program = XXXXXX/test-suite/extract-tddfpt.x
inputs_args = ('*.in', '')
run_cmd_template = tc.program tc.args tc.input tc.output tc.error
tolerance = ( (1.0e-6, 5.0e-3, 'e1'),
(3.0e+0, 5.0e-1, 'n1'),
(1.0e-3, 1.0e-5, 'f1'),
(1.0e-1, 1.0e-3, 'p1'),
(1.0e-1, 1.0e-3, 'alpha'),
(1.0e-1, 1.0e-3, 'beta'),
(1.0e-1, 1.0e-3, 'gamma'),
(1.0e-1, 1.0e-3, 'average'),
(1.0e-4, 5.0e-4, 'averageosc'))
skip_program = grep skip_program = grep
skip_args = 'not present in this version' skip_args = 'not present in this version'