qmcpack/tests/heg/heg_14_gamma/batch/short-heg-SJ-dmc-eden-batch.xml at 2e8e9d9cc6aaf1a76e2b83465f26caf536513a27 · QMCPACK/qmcpack · GitHub

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<?xml version="1.0"?>
<simulation>
   <project id="short_heg_SJ_dmc_eden_batch" series="0">
     <parameter name="driver_version">batch</parameter>
   </project>
   <random seed="49154"/>
   <qmcsystem>
     <simulationcell>
         <parameter name="bconds">
            p p p
         </parameter>
         <parameter name="LR_dim_cutoff"       >    6                  </parameter>
         <parameter name="rs"                  >    5.0                </parameter>
         <parameter name="nparticles"          >    14                 </parameter>
      </simulationcell>
      <particleset name="e" random="yes">
         <group name="u" size="7" mass="1.0">
            <parameter name="charge"              >    -1                    </parameter>
            <parameter name="mass"                >    1.0                   </parameter>
         </group>
         <group name="d" size="7" mass="1.0">
            <parameter name="charge"              >    -1                    </parameter>
            <parameter name="mass"                >    1.0                   </parameter>
         </group>
      </particleset>
      <wavefunction name="psi0" target="e">
         <sposet_collection type="heg">
            <sposet type="heg" name="spo_ud" size="7"/>
         </sposet_collection>
         <determinantset>
            <slaterdeterminant>
               <determinant id="updet" group="u" sposet="spo_ud" size="7"/>
               <determinant id="downdet" group="d" sposet="spo_ud" size="7"/>
            </slaterdeterminant>
         </determinantset>
         <jastrow name="J2" type="Two-Body" function="Bspline" optimize="yes">
           <correlation speciesA="u" speciesB="u" size="5">
             <coefficients id="uu" type="Array" optimize="yes">
               1.082858193 0.6653279375 0.4358910287 0.2243616172 0.1102948764
             </coefficients>
           </correlation>
           <correlation speciesA="u" speciesB="d" size="5">
             <coefficients id="ud" type="Array" optimize="yes">
               1.696171854 1.047722154 0.6275148566 0.3175982878 0.1446706214
             </coefficients>
           </correlation>
         </jastrow>
      </wavefunction>
      <hamiltonian name="h0" type="generic" target="e">
         <pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
      </hamiltonian>
   </qmcsystem>
   <qmc method="vmc" move="pbyp">
      <parameter name="warmupsteps"         >    200             </parameter>
      <parameter name="blocks"              >    80             </parameter>
      <parameter name="steps"               >    40              </parameter>
      <parameter name="tau"                 >    5.0      </parameter>
      <parameter name="total_walkers" > 64 </parameter>
      <estimators>
      <estimator name="LocalEnergy" hdf5="no" />
      </estimators>
   </qmc>
   <qmc method="dmc" move="pbyp">
      <parameter name="warmupsteps"         >    200             </parameter>
      <parameter name="blocks"              >    800             </parameter>
      <parameter name="steps"               >    100              </parameter>
      <parameter name="tau"                 >    0.06      </parameter>
      <parameter name="total_walkers" > 64 </parameter>
      <estimators>
      <estimator type="EnergyDensity" name="EDcell" dynamic="e">
        <spacegrid coord="cartesian">
          <origin p1="zero" />
          <axis p1="a1" scale=".5" label="x" grid="-1 (.25) 1" />
          <axis p1="a2" scale=".5" label="y" grid="-1 (.25) 1" />
          <axis p1="a3" scale=".5" label="z" grid="-1 (.25) 1" />
        </spacegrid>
      </estimator>
      <estimator name="LocalEnergy" hdf5="no" />
      </estimators>
   </qmc>
</simulation>