mirror of https://github.com/QMCPACK/qmcpack.git
27 lines
1.2 KiB
XML
27 lines
1.2 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="det_vmc_noj" series="0">
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<parameter name="driver_version">legacy</parameter>
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</project>
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<include href="FeCO6.structure.xml"/>
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<include href="FeCO6.wfnoj.xml"/>
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<random seed="17"/>
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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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<pseudo elementType="Fe" href="Fe.BFD.xml"/>
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<pseudo elementType="O" href="O.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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<parameter name="walkers" > 1 </parameter>
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<parameter name="blocks" > 3 </parameter>
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<parameter name="steps" > 3 </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" > 3 </parameter>
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</qmc>
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</simulation>
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