mirror of https://github.com/QMCPACK/qmcpack.git
59 lines
2.6 KiB
XML
59 lines
2.6 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="heg_SJ_new" series="1">
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<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
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<host>nid00301</host><date>Tue Sep 26 16:35:27 2017
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</date></project>
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<qmcsystem>
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<simulationcell>
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<parameter name="bconds">
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p p p
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</parameter>
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<parameter name="LR_dim_cutoff"> 6 </parameter>
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<parameter name="rs"> 5.0 </parameter>
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<parameter name="nparticles"> 14 </parameter>
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</simulationcell>
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<particleset name="e" random="yes">
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<group name="u" size="7" mass="1.0">
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<parameter name="charge"> -1 </parameter>
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<parameter name="mass"> 1.0 </parameter>
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</group>
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<group name="d" size="7" mass="1.0">
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<parameter name="charge"> -1 </parameter>
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<parameter name="mass"> 1.0 </parameter>
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</group>
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</particleset>
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<wavefunction name="psi0" target="e">
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<sposet_builder type="heg">
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<sposet type="heg" name="spo_ud" size="7"/>
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</sposet_builder>
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<determinantset>
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<slaterdeterminant>
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<determinant id="updet" group="u" sposet="spo_ud" size="7"/>
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<determinant id="downdet" group="d" sposet="spo_ud" size="7"/>
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</slaterdeterminant>
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</determinantset>
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<jastrow name="J2" type="Two-Body" function="Bspline" optimize="yes">
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<correlation speciesA="u" speciesB="u" size="5">
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<coefficients id="uu" type="Array" optimize="yes">
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1.082858193 0.6653279375 0.4358910287 0.2243616172 0.1102948764
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</coefficients>
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</correlation>
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<correlation speciesA="u" speciesB="d" size="5">
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<coefficients id="ud" type="Array" optimize="yes">
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1.696171854 1.047722154 0.6275148566 0.3175982878 0.1446706214
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</coefficients>
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</correlation>
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</jastrow>
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</wavefunction>
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<hamiltonian name="h0" type="generic" target="e">
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<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
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</hamiltonian>
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</qmcsystem><mcwalkerset fileroot="heg_SJ_new.s000" node="-1" nprocs="16" version="3 1" collected="yes"/>
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<qmc method="vmc" move="pbyp">
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<parameter name="blocks"> 800 </parameter>
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<parameter name="steps"> 4000 </parameter>
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<parameter name="tau"> 5.0 </parameter>
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</qmc>
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</simulation>
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