mirror of https://github.com/QMCPACK/qmcpack.git
27 lines
1.1 KiB
XML
27 lines
1.1 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="det_vmc_sh_batched" series="0">
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<parameter name="driver_version">batch</parameter>
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</project>
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<random seed="17"/>
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<include href="LiH.structure.xml"/>
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<include href="LiH.wfj.xml"/>
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<qmcsystem>
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<hamiltonian name="h0" type="generic" target="e">
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<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
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<pairpot name="IonIon" type="coulomb" source="ion0" target="ion0"/>
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<pairpot name="IonElec" type="coulomb" source="ion0" target="e"/>
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</hamiltonian>
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<estimators>
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<estimator type="selfhealingoverlap" name="sh_overlap" />
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</estimators>
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</qmcsystem>
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<qmc method="vmc" move="pbyp">
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<parameter name="blocks" > 3 </parameter>
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<parameter name="steps" > 2 </parameter>
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<parameter name="subSteps" > 2 </parameter>
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<parameter name="timestep" > 0.4 </parameter>
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<parameter name="warmupSteps" > 2 </parameter>
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</qmc>
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</simulation>
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