mirror of https://github.com/QMCPACK/qmcpack.git
34 lines
1.3 KiB
XML
34 lines
1.3 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="H4-OneShiftOnly-general" series="0">
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<parameter name="driver_version">batch</parameter>
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</project>
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<!--random seed="605"/-->
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<!-- input from gaussian converter -->
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<include href="H4.ptcl.xml"/>
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<include href="H4.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"/>
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<constant name="IonIon" type="coulomb" source="ion0" target="ion0"/>
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</hamiltonian>
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<loop max="6">
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<qmc method="linear" move="pbyp" checkpoint="-1" gpu="no">
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<parameter name="blocks"> 128 </parameter>
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<parameter name="warmupsteps"> 10 </parameter>
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<parameter name="substeps"> 10 </parameter>
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<parameter name="timestep"> 0.5 </parameter>
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<parameter name="useDrift"> yes </parameter>
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<parameter name="samples"> 262144 </parameter>
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<parameter name="eigensolver"> general </parameter>
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<cost name="energy"> 1.00 </cost>
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<cost name="unreweightedvariance"> 0.00 </cost>
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<cost name="reweightedvariance"> 0.00 </cost>
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="MinMethod">OneShiftOnly</parameter>
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</qmc>
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</loop>
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</simulation>
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