mirror of https://github.com/QMCPACK/qmcpack.git
44 lines
1.6 KiB
XML
44 lines
1.6 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="vmc_hf_sdj_spindens_long" series="0">
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<parameter name="driver_version">legacy</parameter>
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</project>
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<include href="LiH_pp-ptcl.xml"/>
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<include href="LiH_pp-xml.wfs.xml"/>
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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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<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
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<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
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<pseudo elementType="H" href="H.BFD.xml"/>
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<pseudo elementType="Li" href="Li.BFD.xml"/>
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</pairpot>
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<estimator type="flux" name="Flux"/>
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<estimator type="spindensity" name="SpinDensity" report="yes">
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<parameter name="grid"> 10 10 10 </parameter>
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<parameter name="center"> 0.0 0.0 0.0 </parameter>
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<parameter name="cell">
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20.0 0.0 0.0
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0.0 20.0 0.0
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0.0 0.0 20.0
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</parameter>
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</estimator>
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</hamiltonian>
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<init source="ion0" target="e"/>
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<qmc method="vmc" move="pbyp">
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<parameter name="walkers" > 1 </parameter>
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<parameter name="blocks" > 2000 </parameter>
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<parameter name="steps" > 100 </parameter>
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<parameter name="subSteps" > 3 </parameter>
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<parameter name="timestep" > 0.4 </parameter>
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<parameter name="warmupSteps" > 50 </parameter>
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<parameter name="samples" > 4000 </parameter>
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</qmc>
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</simulation>
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