qmcpack/labs/lab1_qmc_statistics/blocking/H.xml

<?xml version="1.0"?>
<simulation>
  <project id="H" series="0">
  <application name="qmcapp" role="molecu" class="serial" version="0.2">
      QMC of H atom
    </application>
  </project>
  <random seed="-1"/>
  <particleset name="e">
    <group name="u" size="1">
      <parameter name="charge">-1</parameter>
      <attrib name="position" datatype="posArray">
        -0.500000  0.5000000  -0.50000
      </attrib>
    </group>
  </particleset>
  <particleset name="ion0" size="1">
    <group name="H">
      <parameter name="charge">1</parameter>
    </group>
    <attrib name="position" datatype="posArray">
      0.0 0.0 0.0
    </attrib>
  </particleset>
  <wavefunction name="psi0" target="e">
    <determinantset name="LCAOBSet" type="MolecularOrbital" transform="yes" source="ion0">
       <basisset name="LCAOBSet">
         <atomicBasisSet name="3-21G" angular="cartesian" type="Gaussian" elementType="H" normalized="no">
           <grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
           <basisGroup rid="H00" n="0" l="0" type="Gaussian">
             <radfunc exponent="1.309756377000e+00" contraction="4.301284940000e-01"/>
             <radfunc exponent="2.331359740000e-01" contraction="6.789135310000e-01"/>
           </basisGroup>
         </atomicBasisSet>
       </basisset>
      <slaterdeterminant>
        <determinant id="updet" spin="1" size="1">
        </determinant>
      </slaterdeterminant>
    </determinantset>
  </wavefunction>
  <hamiltonian name="h0" type="generic" target="e">
    <pairpot name="ElecElec" type="coulomb" source="e" target="e"/>
    <pairpot name="Coulomb" type="coulomb" source="ion0" target="e"/>
    <constant name="IonIon" type="coulomb" source="ion0" target="ion0"/>
  </hamiltonian>
  <qmc method="vmc" target="e">
    <parameter name="blocks">50000</parameter>
    <parameter name="steps">1</parameter>
    <parameter name="samples">1600</parameter>
    <parameter name="warmupsteps">100</parameter>
    <parameter name="timestep">0.001</parameter>
  </qmc>
  <qmc method="vmc" target="e">
    <parameter name="blocks">25000</parameter>
    <parameter name="steps">2</parameter>
    <parameter name="samples">1600</parameter>
    <parameter name="warmupsteps">100</parameter>
    <parameter name="timestep">0.001</parameter>
  </qmc>
  <qmc method="vmc" target="e">
    <parameter name="blocks">12500</parameter>
    <parameter name="steps">4</parameter>
    <parameter name="samples">1600</parameter>
    <parameter name="warmupsteps">100</parameter>
    <parameter name="timestep">0.001</parameter>
  </qmc>
  <qmc method="vmc" target="e">
    <parameter name="blocks">6250</parameter>
    <parameter name="steps">8</parameter>
    <parameter name="samples">1600</parameter>
    <parameter name="warmupsteps">100</parameter>
    <parameter name="timestep">0.001</parameter>
  </qmc>
  <qmc method="vmc" target="e">
    <parameter name="blocks">3125</parameter>
    <parameter name="steps">16</parameter>
    <parameter name="samples">1600</parameter>
    <parameter name="warmupsteps">100</parameter>
    <parameter name="timestep">0.001</parameter>
  </qmc>
  <qmc method="vmc" target="e">
    <parameter name="blocks">2500</parameter>
    <parameter name="steps">20</parameter>
    <parameter name="samples">1600</parameter>
    <parameter name="warmupsteps">100</parameter>
    <parameter name="timestep">0.001</parameter>
  </qmc>
  <qmc method="vmc" target="e">
    <parameter name="blocks">1250</parameter>
    <parameter name="steps">40</parameter>
    <parameter name="samples">1600</parameter>
    <parameter name="warmupsteps">100</parameter>
    <parameter name="timestep">0.001</parameter>
  </qmc>
  <qmc method="vmc" target="e">
    <parameter name="blocks">1000</parameter>
    <parameter name="steps">50</parameter>
    <parameter name="samples">1600</parameter>
    <parameter name="warmupsteps">100</parameter>
    <parameter name="timestep">0.001</parameter>
  </qmc>
  <qmc method="vmc" target="e">
    <parameter name="blocks">500</parameter>
    <parameter name="steps">100</parameter>
    <parameter name="samples">1600</parameter>
    <parameter name="warmupsteps">100</parameter>
    <parameter name="timestep">0.001</parameter>
  </qmc>
  <qmc method="vmc" target="e">
    <parameter name="blocks">250</parameter>
    <parameter name="steps">200</parameter>
    <parameter name="samples">1600</parameter>
    <parameter name="warmupsteps">100</parameter>
    <parameter name="timestep">0.001</parameter>
  </qmc>
  <qmc method="vmc" target="e">
    <parameter name="blocks">125</parameter>
    <parameter name="steps">400</parameter>
    <parameter name="samples">1600</parameter>
    <parameter name="warmupsteps">100</parameter>
    <parameter name="timestep">0.001</parameter>
  </qmc>
  <qmc method="vmc" target="e">
    <parameter name="blocks">100</parameter>
    <parameter name="steps">500</parameter>
    <parameter name="samples">1600</parameter>
    <parameter name="warmupsteps">100</parameter>
    <parameter name="timestep">0.001</parameter>
  </qmc>
  <qmc method="vmc" target="e">
    <parameter name="blocks"> 50</parameter>
    <parameter name="steps">1000</parameter>
    <parameter name="samples">1600</parameter>
    <parameter name="warmupsteps">100</parameter>
    <parameter name="timestep">0.001</parameter>
  </qmc>
  <qmc method="vmc" target="e">
    <parameter name="blocks"> 40</parameter>
    <parameter name="steps">1250</parameter>
    <parameter name="samples">1600</parameter>
    <parameter name="warmupsteps">100</parameter>
    <parameter name="timestep">0.001</parameter>
  </qmc>
  <qmc method="vmc" target="e">
    <parameter name="blocks"> 20</parameter>
    <parameter name="steps">2500</parameter>
    <parameter name="samples">1600</parameter>
    <parameter name="warmupsteps">100</parameter>
    <parameter name="timestep">0.001</parameter>
  </qmc>
  <qmc method="vmc" target="e">
    <parameter name="blocks"> 10</parameter>
    <parameter name="steps">5000</parameter>
    <parameter name="samples">1600</parameter>
    <parameter name="warmupsteps">100</parameter>
    <parameter name="timestep">0.001</parameter>
  </qmc>
</simulation>