mirror of https://github.com/QMCPACK/qmcpack.git
32 lines
1.4 KiB
XML
32 lines
1.4 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="h.4x4x4" series="0">
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<parameter name="driver_version">legacy</parameter>
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</project>
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<include href="h.4x4x4.wfs.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"/>
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<pairpot name="IonElec" type="coulomb" source="ion0" target="e"/>
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<pairpot name="IonIon" type="coulomb" source="ion0" target="ion0"/>
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</hamiltonian>
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<init source="ion0" target="e"/>
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<qmc method="vmc" multiple="no" warp="no" checkpoint="-1" move="pbyp" gpu="yes">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="useDrift">yes</parameter>
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<parameter name="blocks">8</parameter>
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<parameter name="steps">20</parameter>
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<parameter name="walkers">1</parameter>
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<parameter name="samples">8192</parameter>
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<parameter name="warmupsteps">10</parameter>
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<parameter name="timestep">1.0</parameter>
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</qmc>
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<qmc method="dmc" multiple="no" warp="no" checkpoint="-1" move="pbyp" gpu="yes">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="nonlocalmoves"> no </parameter>
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<parameter name="warmupsteps">100</parameter>
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<parameter name="blocks">100</parameter>
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<parameter name="steps">20</parameter>
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<parameter name="timestep">0.01</parameter>
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</qmc>
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</simulation>
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