Commit 5d871973 by Francois Gygi

upf2qso translation program


git-svn-id: http://qboxcode.org/svn/qb/trunk@1434 cba15fb0-1239-40c8-b417-11db7ca47a34
parent a48d8450
upf2qso.C is a program that converts norm-conserving pseudopotentials
written in the UPF format (see http://www.pwscf.org) to the
www.quantum-simulation.org (QSO) format.
upf2qso only works for norm-conserving potentials. Ultrasoft potentials
are not supported
Test:
$ src/upf2qso 5.0 < data/C.pz-vbc.UPF > C.pz-vbc.xml
$ src/upf2qso 8.0 < data/Si.pz-vbc.UPF > Si.pz-vbc.xml
$ src/upf2qso 8.0 < data/30-Zn.LDA.fhi.UPF > Zn_FHI_LDA.xml
Additional files v.dat, vlin.dat, upf.dat contain various functions in
gnuplot compatible format
This program was written by F. Gygi
Debugging of version 1.2 was provided by Stefan Wippermann
Version 1.4, 2014-02-24. Fixed bug in 1.3 in calc of lmax
<
<PP_INFO>
Generated using Fritz-Haber code
Author: unknown Generation date: as well
zinc, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), local channel l=0
1 The Pseudo was generated with a Scalar-Relativistic Calculation
nl pn l occ Rcut Rcut US E pseu
4s 0 0 2.00 0.00000000000 0.00000000000 0.00000000000
4p 0 1 0.00 0.00000000000 0.00000000000 0.00000000000
3d 0 2 10.00 0.00000000000 0.00000000000 0.00000000000
</PP_INFO>
<PP_HEADER>
0 Version Number
Zn Element
NC Norm - Conserving pseudopotential
F Nonlinear Core Correction
SLA PZ NOGX NOGC Exchange-Correlation functional
12.00000000000 Z valence
0.00000000000 Total energy
0.00000 0.00000 Suggested cutoff for wfc and rho
2 Max angular momentum component
527 Number of points in mesh
3 2 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
4s 0 2.00
4p 1 0.00
3d 2 10.00
</PP_HEADER>
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<PP_NONLOCAL>
<PP_BETA>
1 1 Beta L
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<PP_BETA>
2 2 Beta L
443
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-3.51054773228E-03 -3.77695902891E-03 -4.06357726316E-03 -4.37193371475E-03
-4.70367552316E-03 -5.06057443033E-03 -5.44453618006E-03 -5.85761062295E-03
-6.30200257950E-03 -6.78008351764E-03 -7.29440410527E-03 -7.84770770255E-03
-8.44294486384E-03 -9.08328892369E-03 -9.77215274727E-03 -1.05132067309E-02
-1.13103981450E-02 -1.21679719180E-02 -1.30904929673E-02 -1.40828701903E-02
-1.51503822372E-02 -1.62987051957E-02 -1.75339423269E-02 -1.88626560008E-02
-2.02919019927E-02 -2.18292663087E-02 -2.34829047255E-02 -2.52615852373E-02
-2.71747336207E-02 -2.92324823378E-02 -3.14457230184E-02 -3.38261627729E-02
-3.63863846082E-02 -3.91399122351E-02 -4.21012795758E-02 -4.52861052988E-02
-4.87111727313E-02 -5.23945155201E-02 -5.63555094367E-02 -6.06149707461E-02
-6.51952615841E-02 -7.01204028172E-02 -7.54161948845E-02 -8.11103471516E-02
-8.72326163382E-02 -9.38149546088E-02 -1.00891667953E-01 -1.08499585513E-01
-1.16678240544E-01 -1.25470063742E-01 -1.34920589694E-01 -1.45078677244E-01
-1.55996744609E-01 -1.67731020107E-01 -1.80341809386E-01 -1.93893780092E-01
-2.08456264923E-01 -2.24103584046E-01 -2.40915387885E-01 -2.58977021290E-01
-2.78379910116E-01 -2.99221971238E-01 -3.21608047015E-01 -3.45650365210E-01
-3.71469025318E-01 -3.99192512238E-01 -4.28958238106E-01 -4.60913113067E-01
-4.95214145609E-01 -5.32029072951E-01 -5.71537021789E-01 -6.13929199470E-01
-6.59409615415E-01 -7.08195832256E-01 -7.60519745779E-01 -8.16628392317E-01
-8.76784781660E-01 -9.41268752957E-01 -1.01037785032E+00 -1.08442821397E+00
-1.16375548190E+00 -1.24871569558E+00 -1.33968620238E+00 -1.43706654550E+00
-1.54127933062E+00 -1.65277105665E+00 -1.77201289566E+00 -1.89950140458E+00
-2.03575914851E+00 -2.18133521247E+00 -2.33680557464E+00 -2.50277331064E+00
-2.67986859371E+00 -2.86874845133E+00 -3.07009623305E+00 -3.28462073927E+00
-3.51305495401E+00 -3.75615431822E+00 -4.01469447326E+00 -4.28946839631E+00
-4.58128284184E+00 -4.89095399499E+00 -5.21930223452E+00 -5.56714589455E+00
-5.93529390670E+00 -6.32453719648E+00 -6.73563870172E+00 -7.16932187562E+00
-7.62625753422E+00 -8.10704890785E+00 -8.61221475947E+00 -9.14217044086E+00
-9.69720677109E+00 -1.02774666429E+01 -1.08829192916E+01 -1.15133322005E+01
-1.21682406698E+01 -1.28469151394E+01 -1.35483264414E+01 -1.42711092529E+01
-1.50135241446E+01 -1.57734187590E+01 -1.65481888141E+01 -1.73347398187E+01
-1.81294505893E+01 -1.89281398888E+01 -1.97260377472E+01 -2.05177632792E+01
-2.12973110610E+01 -2.20580483676E+01 -2.27927257773E+01 -2.34935038073E+01
-2.41519983210E+01 -2.47593474256E+01 -2.53063024121E+01 -2.57833449585E+01
-2.61808322739E+01 -2.64891710850E+01 -2.66990203258E+01 -2.68015210761E+01
-2.67885507051E+01 -2.66529963441E+01 -2.63890407833E+01 -2.59924517628E+01
-2.54608635161E+01 -2.47940375108E+01 -2.39940877865E+01 -2.30656553615E+01
-2.20160160741E+01 -2.08551071765E+01 -1.95954601620E+01 -1.82520307971E+01
-1.68419221218E+01 -1.53840021360E+01 -1.38984246997E+01 -1.24060693780E+01
-1.09279229588E+01 -9.48443146755E+00 -8.09485597776E+00 -6.77666771652E+00
-5.54501739466E+00 -4.41231010999E+00 -3.38791078964E+00 -2.47799536874E+00
-1.68555390852E+00 -1.01053828645E+00 -4.50137208164E-01 8.48627364723E-04
3.49565511186E-01 6.04638189005E-01 7.75712702746E-01 8.73046540391E-01
9.07175639372E-01 8.88678082282E-01 8.28041228194E-01 7.35622248276E-01
6.21671266117E-01 4.96361791868E-01 3.69746730499E-01 2.51534604861E-01
1.50567868226E-01 7.38932871006E-02 2.53495888424E-02 3.65247415499E-03
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 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 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>
2 Number of nonzero Dij
1 1 1.64424388919E+01
2 2 -7.21764841325E-02
</PP_DIJ>
</PP_NONLOCAL>
<PP_PSWFC>
4s 0 2.00 Wavefunction
3.24621654375E-05 3.32639809238E-05 3.40856012526E-05 3.49275156035E-05
3.57902252488E-05 3.66742438285E-05 3.75800976727E-05 3.85083261131E-05
3.94594818026E-05 4.04341310448E-05 4.14328541310E-05 4.24562456857E-05
4.35049150208E-05 4.45794864979E-05 4.56805999008E-05 4.68089108158E-05
4.79650910223E-05 4.91498288926E-05 5.03638298020E-05 5.16078165486E-05
5.28825297837E-05 5.41887284527E-05 5.55271902472E-05 5.68987120677E-05
5.83041104982E-05 5.97442222928E-05 6.12199048732E-05 6.27320368396E-05
6.42815184939E-05 6.58692723754E-05 6.74962438105E-05 6.91634014752E-05
7.08717379721E-05 7.26222704211E-05 7.44160410654E-05 7.62541178916E-05
7.81375952660E-05 8.00675945860E-05 8.20452649477E-05 8.40717838303E-05
8.61483577970E-05 8.82762232135E-05 9.04566469842E-05 9.26909273062E-05
9.49803944428E-05 9.73264115152E-05 9.97303753142E-05 1.02193717132E-04
1.04717903614E-04 1.07304437632E-04 1.09954859181E-04 1.12670746294E-04
1.15453715980E-04 1.18305425193E-04 1.21227571811E-04 1.24221895653E-04
1.27290179512E-04 1.30434250215E-04 1.33655979718E-04 1.36957286209E-04
1.40340135263E-04 1.43806541002E-04 1.47358567300E-04 1.50998329010E-04
1.54727993225E-04 1.58549780566E-04 1.62465966507E-04 1.66478882726E-04
1.70590918499E-04 1.74804522119E-04 1.79122202353E-04 1.83546529941E-04
1.88080139120E-04 1.92725729201E-04 1.97486066167E-04 2.02363984329E-04
2.07362388009E-04 2.12484253270E-04 2.17732629690E-04 2.23110642176E-04
2.28621492829E-04 2.34268462847E-04 2.40054914481E-04 2.45984293036E-04
2.52060128928E-04 2.58286039780E-04 2.64665732581E-04 2.71203005894E-04
2.77901752117E-04 2.84765959801E-04 2.91799716031E-04 2.99007208852E-04
3.06392729774E-04 3.13960676318E-04 3.21715554646E-04 3.29661982239E-04
3.37804690650E-04 3.46148528323E-04 3.54698463481E-04 3.63459587090E-04
3.72437115888E-04 3.81636395495E-04 3.91062903601E-04 4.00722253227E-04
4.10620196073E-04 4.20762625945E-04 4.31155582267E-04 4.41805253682E-04
4.52717981743E-04 4.63900264690E-04 4.75358761326E-04 4.87100294987E-04
4.99131857611E-04 5.11460613906E-04 5.24093905626E-04 5.37039255945E-04
5.50304373948E-04 5.63897159227E-04 5.77825706598E-04 5.92098310924E-04
6.06723472070E-04 6.21709899975E-04 6.37066519847E-04 6.52802477492E-04
6.68927144776E-04 6.85450125218E-04 7.02381259726E-04 7.19730632472E-04
7.37508576920E-04 7.55725681994E-04 7.74392798411E-04 7.93521045159E-04
8.13121816150E-04 8.33206787025E-04 8.53787922143E-04 8.74877481733E-04
8.96488029226E-04 9.18632438781E-04 9.41323902981E-04 9.64575940740E-04
9.88402405393E-04 1.01281749300E-03 1.03783575084E-03 1.06347208615E-03
1.08974177505E-03 1.11666047171E-03 1.14424421775E-03 1.17250945185E-03
1.20147301964E-03 1.23115218382E-03 1.26156463452E-03 1.29272849997E-03
1.32466235734E-03 1.35738524403E-03 1.39091666901E-03 1.42527662469E-03
1.46048559890E-03 1.49656458728E-03 1.53353510594E-03 1.57141920450E-03
1.61023947936E-03 1.65001908744E-03 1.69078176014E-03 1.73255181776E-03
1.77535418424E-03 1.81921440232E-03 1.86415864900E-03 1.91021375154E-03
1.95740720374E-03 2.00576718273E-03 2.05532256618E-03 2.10610294992E-03
2.15813866606E-03 2.21146080158E-03 2.26610121743E-03 2.32209256805E-03