mirror of https://github.com/QMCPACK/qmcpack.git
60 lines
2.7 KiB
XML
60 lines
2.7 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="heg_long_SJ_new" series="0">
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<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
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<parameter name="driver_version">legacy</parameter>
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</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_collection type="heg">
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<sposet type="heg" name="spo_ud" size="7"/>
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</sposet_collection>
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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>
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<qmc method="vmc" move="pbyp">
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<parameter name="warmupsteps" > 200 </parameter>
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<parameter name="blocks" > 800 </parameter>
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<parameter name="steps" > 400 </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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