qmcpack/examples/molecules/H2O/H.BFD.xml

<?xml version="1.0" encoding="UTF-8"?>
<pseudo version="0.5">
  <header symbol="H" atomic-number="1" zval="1" relativistic="no" 
   polarized="no" creator="ppconvert" flavor="Troullier-Martins" 
   core-corrections="no" xc-functional-type="GGA" 
   xc-functional-parametrization="Perdew-Burke-Ernzerhof"/>
  <grid type="linear" units="bohr" ri="0" rf="1.00000000000000e+01" 
   npts="10001"/>
  <semilocal units="hartree" format="r*V" npots-down="1" npots-up="0" 
   l-local="0">
    <vps principal-n="0" l="s" spin="-1" cutoff="1.17" occupation="1">
      <radfunc>
        <grid type="linear" units="bohr" ri="0" rf="10" npts="10001"/>
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        </data>
      </radfunc>
    </vps>
  </semilocal>
  <pseudowave-functions units="electrons/bohr^(-3/2)" 
   format="u_n,l (r) = 1/r R_n,l (r)" n-pseudowave-functions-down="1" 
   n-pseudowave-functions-up="0">
    <pswf principal-n="0" l="s" spin="-1">
      <radfunc>
        <grid type="linear" units="bohr" ri="0" rf="10" npts="10001"/>
        <data>
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          4.70919456279333e-03  4.70600090801981e-03  4.70280940741554e-03
          4.69962005961469e-03  4.69643286324086e-03  4.69324781687531e-03
          4.69006491908871e-03  4.68688416845173e-03  4.68370556353504e-03
          4.68052910290130e-03  4.67735478508115e-03  4.67418260859724e-03
          4.67101257197218e-03  4.66784467372861e-03  4.66467891241606e-03
          4.66151528669162e-03  4.65835379523927e-03  4.65519443674298e-03
          4.65203720988674e-03  4.64888211331689e-03  4.64572914552912e-03
          4.64257830498152e-03  4.63942959013215e-03  4.63628299943906e-03
          4.63313853139376e-03  4.62999618462148e-03  4.62685595778088e-03
          4.62371784953066e-03  4.62058185852945e-03  4.61744798340480e-03
          4.61431622265966e-03  4.61118657476582e-03  4.60805903819509e-03
          4.60493361141927e-03  4.60181029296792e-03  4.59868908160151e-03
          4.59556997613826e-03  4.59245297539641e-03  4.58933807819416e-03
          4.58622528327856e-03  4.58311458911182e-03  4.58000599408499e-03
          4.57689949658910e-03  4.57379509501518e-03  4.57069278780097e-03
          4.56759257357094e-03  4.56449445099629e-03  4.56139841874820e-03
          4.55830447549785e-03  4.55521261990662e-03  4.55212285059665e-03
          4.54903516618027e-03  4.54594956526979e-03  4.54286604647757e-03
          4.53978460840848e-03  4.53670524963754e-03  4.53362796873239e-03
          4.53055276426060e-03  4.52747963478977e-03  4.52440857891254e-03
          4.52133959532171e-03  4.51827268273513e-03  4.51520783987061e-03
          4.51214506544602e-03  4.50908435814400e-03  4.50602571650652e-03
          4.50296913904034e-03  4.49991462425225e-03  4.49686217064900e-03
          4.49381177676903e-03  4.49076344127728e-03  4.48771716287036e-03
          4.48467294024486e-03  4.48163077209739e-03  4.47859065709461e-03
          4.47555259378346e-03  4.47251658068095e-03  4.46948261630409e-03
          4.46645069916988e-03  4.46342082785113e-03  4.46039300114384e-03
          4.45736721789976e-03  4.45434347697070e-03  4.45132177720841e-03
          4.44830211739580e-03  4.44528449604024e-03  4.44226891158019e-03
          4.43925536245413e-03  4.43624384710055e-03  4.43323436400312e-03
          4.43022691182639e-03  4.42722148928013e-03  4.42421809507407e-03
          4.42121672791799e-03  4.41821738651222e-03  4.41522006951946e-03
          4.41222477559302e-03  4.40923150338616e-03  4.40624025155218e-03
          4.40325101873682e-03  4.40026380355549e-03  4.39727860461610e-03
          4.39429542052651e-03  4.39131424989459e-03  4.38833509135331e-03
          4.38535794363594e-03  4.38238280550080e-03  4.37940967570627e-03
          4.37643855301067e-03  4.37346943613719e-03  4.37050232366824e-03
          4.36753721415110e-03  4.36457410613303e-03  4.36161299816126e-03
          4.35865388881471e-03  4.35569677679876e-03  4.35274166085045e-03
          4.34978853970682e-03  4.34683741210491e-03  4.34388827675132e-03
          4.34094113223103e-03  4.33799597709860e-03  4.33505280990859e-03
          4.33211162921555e-03  4.32917243363099e-03  4.32623522199415e-03
          4.32329999320122e-03  4.32036674614841e-03  4.31743547973189e-03
          4.31450619277770e-03  4.31157888383127e-03  4.30865355136784e-03
          4.30573019386268e-03  4.30280880979104e-03  4.29988939767392e-03
          4.29697195621528e-03  4.29405648416484e-03  4.29114298027227e-03
          4.28823144328730e-03  4.28532187195027e-03  4.28241426496413e-03
          4.27950862102249e-03  4.27660493881894e-03  4.27370321704711e-03
          4.27080345439224e-03  4.26790564950623e-03  4.26500980103264e-03
          4.26211590761501e-03  4.25922396789691e-03  4.25633398054884e-03
          4.25344594434920e-03  4.25055985810331e-03  4.24767572061653e-03
          4.24479353069420e-03  4.24191328710406e-03  4.23903498846345e-03
          4.23615863335212e-03  4.23328422034980e-03  4.23041174803623e-03
          4.22754121502453e-03  4.22467262006128e-03  4.22180596192646e-03
          4.21894123940004e-03  4.21607845126198e-03  4.21321759625965e-03
          4.21035867301000e-03  4.20750168009738e-03  4.20464661610613e-03
          4.20179347962061e-03  4.19894226928638e-03  4.19609298399388e-03
          4.19324562269477e-03  4.19040018434072e-03  4.18755666788339e-03
          4.18471507219937e-03  4.18187539586510e-03  4.17903763738191e-03
          4.17620179525118e-03  4.17336786797425e-03  4.17053585410079e-03
          4.16770575237356e-03  4.16487756158364e-03  4.16205128052209e-03
          4.15922690797997e-03  4.15640444273872e-03  4.15358388354119e-03
          4.15076522912057e-03  4.14794847821008e-03  4.14513362954293e-03
          4.14232068184261e-03  4.13950963379377e-03  4.13670048407136e-03
          4.13389323135029e-03  4.13108787430552e-03  4.12828441164231e-03
          4.12548284218718e-03  4.12268316479702e-03  4.11988537832867e-03
          4.11708948163901e-03  4.11429547354443e-03  4.11150335269945e-03
          4.10871311771813e-03  4.10592476721452e-03  4.10313829980268e-03
          4.10035371412552e-03  4.09757100894136e-03  4.09479018303735e-03
          4.09201123520068e-03  4.08923416421850e-03  4.08645896887172e-03
          4.08368564791619e-03  4.08091420010148e-03  4.07814462417716e-03
          4.07537691889283e-03  4.07261108299427e-03  4.06984711521208e-03
          4.06708501427310e-03  4.06432477890415e-03  4.06156640783205e-03
          4.05880989979726e-03  4.05605525359487e-03  4.05330246803359e-03
          4.05055154192212e-03  4.04780247406920e-03  4.04505526326373e-03
          4.04230990821544e-03  4.03956640761424e-03  4.03682476015005e-03
          4.03408496451280e-03  4.03134701941263e-03  4.02861092364058e-03
          4.02587667600792e-03  4.02314427532593e-03  4.02041372040588e-03
          4.01768501003871e-03  4.01495814293414e-03  4.01223311778153e-03
          4.00950993327028e-03  4.00678858808977e-03  4.00406908096822e-03
          4.00135141078926e-03  3.99863557647536e-03  3.99592157694900e-03
          3.99320941113265e-03  3.99049907789995e-03  3.98779057592923e-03
          3.98508390384998e-03  3.98237906029170e-03  3.97967604388388e-03
          3.97697485328934e-03  3.97427548730421e-03  3.97157794475795e-03
          3.96888222448001e-03  3.96618832529984e-03  3.96349624603996e-03
          3.96080598549507e-03  3.95811754245296e-03  3.95543091570138e-03
          3.95274610402811e-03  3.95006310621538e-03  3.94738192102328e-03
          3.94470254720635e-03  3.94202498351916e-03  3.93934922871625e-03
          3.93667528157065e-03  3.93400314092928e-03  3.93133280565754e-03
          3.92866427462083e-03  3.92599754668455e-03  3.92333262068779e-03
          3.92066949536438e-03  3.91800816942188e-03  3.91534864156782e-03
          3.91269091050972e-03  3.91003497498023e-03  3.90738083381229e-03
          3.90472848586393e-03  3.90207792999320e-03  3.89942916505815e-03
          3.89678218989124e-03  3.89413700322277e-03  3.89149360375744e-03
          3.88885199019999e-03  3.88621216125512e-03  3.88357411567636e-03
          3.88093785241245e-03  3.87830337046088e-03  3.87567066881921e-03
          3.87303974648495e-03  3.87041060239514e-03  3.86778323524489e-03
          3.86515764366885e-03  3.86253382630162e-03  3.85991178177787e-03
          3.85729150877193e-03  3.85467300611712e-03  3.85205627268646e-03
          3.84944130735300e-03  3.84682810898975e-03  3.84421667646185e-03
          3.84160700860283e-03  3.83899910423833e-03  3.83639296219397e-03
          3.83378858129538e-03  3.83118596036006e-03  3.82858509817297e-03
          3.82598599351097e-03  3.82338864515088e-03  3.82079305186954e-03
          3.81819921246913e-03  3.81560712585322e-03  3.81301679095072e-03
          3.81042820669053e-03  3.80784137200158e-03
        </data>
      </radfunc>
    </pswf>
  </pseudowave-functions>
</pseudo>