mirror of https://github.com/QMCPACK/qmcpack.git
45 lines
1.8 KiB
XML
45 lines
1.8 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="bench" series="0">
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<parameter name="driver_version">legacy</parameter>
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</project>
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<random seed="13"/>
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<!--
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<include href="water.8.ptcl.xml"/>
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-->
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<include href="h2o.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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<constant name="IonIon" type="coulomb" source="ion0" target="ion0"/>
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<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
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<!--<pseudo elementType="H" href="H_lda.fsatom.xml" format="xml"/>-->
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<pseudo elementType="O" href="TrailNeeds.O_HF.xml" format="xml"/>
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<pseudo elementType="H">
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<header symbol="H" atomic-number="1" zval="1.0" />
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<local>
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<grid type="linear" ri="0.0" rf="1" npts="101" />
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</local>
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</pseudo>
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</pairpot>
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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">VMCBLOCKS</parameter>
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<parameter name="steps">10</parameter>
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<parameter name="walkers">VMCWALKERS</parameter>
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<parameter name="samples">DMCSAMPLES</parameter>
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<parameter name="warmupsteps">10</parameter>
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<parameter name="timestep">2.0</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"> yes </parameter>
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<parameter name="warmupsteps">100</parameter>
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<parameter name="blocks">200</parameter>
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<parameter name="steps">10</parameter>
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<parameter name="timestep">0.02</parameter>
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</qmc>
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</simulation>
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