mirror of https://github.com/QMCPACK/qmcpack.git
22 lines
1.0 KiB
XML
22 lines
1.0 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="vmc_long_noj" series="0">
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<parameter name="driver_version">legacy</parameter>
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</project>
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<include href="O-UHF-Triplet.structure.xml"/>
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<include href="O-UHF-Triplet.wfnoj.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="IonElec" type="coulomb" source="ion0" target="e"/>
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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" > 200 </parameter>
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<parameter name="steps" > 30000 </parameter>
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<parameter name="subSteps" > 3 </parameter>
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<parameter name="timestep" > 0.1 </parameter>
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<parameter name="warmupSteps" > 50 </parameter>
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</qmc>
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</simulation>
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