mirror of https://github.com/QMCPACK/qmcpack.git
34 lines
1.5 KiB
XML
34 lines
1.5 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="qmc_long_vmc_dmc" series="0"/>
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<include href="C_Diamond.structure.xml"/>
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<include href="C_Diamond.wfj-Twist0.xml"/>
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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="PseudoPot" type="pseudo" source="ion0" wavefunction="psi0" format="xml">
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<pseudo elementType="C" href="C.BFD.xml"/>
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</pairpot>
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</hamiltonian>
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<qmc method="vmc" move="pbyp">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="walkers"> 256 </parameter>
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<parameter name="substeps"> 1 </parameter>
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<parameter name="warmupSteps"> 20 </parameter>
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<parameter name="steps"> 1 </parameter>
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<parameter name="blocks"> 1 </parameter>
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<parameter name="timestep"> 1.0 </parameter>
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<parameter name="usedrift"> no </parameter>
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</qmc>
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<qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="targetwalkers"> 256 </parameter>
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<parameter name="reconfiguration"> no </parameter>
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<parameter name="warmupSteps"> 20 </parameter>
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<parameter name="timestep"> 0.01 </parameter>
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<parameter name="steps"> 5 </parameter>
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<parameter name="blocks"> 80 </parameter>
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<parameter name="nonlocalmoves"> no </parameter>
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</qmc>
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</simulation>
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