mirror of https://github.com/QMCPACK/qmcpack.git
31 lines
1.0 KiB
XML
31 lines
1.0 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="C2_TZ_PP_LONG_H5_MSDJ" series="1">
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<parameter name="driver_version">legacy</parameter>
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</project>
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<!-- input from gaussian converter -->
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<include href="C2.structure.xml"/>
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<include href="C2-H5.wfj.xml"/>
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<!-- Hamiltonian -->
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<hamiltonian name="h0" type="generic" target="e">
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<pairpot type="pseudo" name="PseudoPot" 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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<constant name="IonIon" type="coulomb" source="ion0" target="ion0"/>
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<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
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</hamiltonian>
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<qmc method="vmc" move="pbyp" checkpoint="-1">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="steps">400</parameter>
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<parameter name="substeps">10</parameter>
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<parameter name="warmupSteps">20</parameter>
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<parameter name="blocks">200</parameter>
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<parameter name="timestep">0.5</parameter>
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<parameter name="usedrift">no</parameter>
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</qmc>
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</simulation>
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