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="H2O" series="1">
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<application name="qmcapp" role="molecu" class="serial" version="0.2">
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Simple Example of moleculear H2O
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</application>
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<parameter name="driver_version">legacy</parameter>
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</project>
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<include href="H2O.ptcl.xml"/>
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<include href="H2O.wfs.xml"/>
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<!-- Hamiltonian -->
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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="ELEMENT-ECP" type="pseudo" source="ion0" target="e" format="xml" wavefunction="psi0" >
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<pseudo elementType="O" format="xml" href="O.BFD.xml" />
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<pseudo elementType="H" format="xml" href="H.BFD.xml" />
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</pairpot>
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<constant name="IonIon" type="coulomb" source="ion0" target="ion0"/>
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</hamiltonian>
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<qmc method="vmc" move="pbyp" gpu="yes">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="walkers"> 1 </parameter>
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<parameter name="substeps"> 5 </parameter>
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<parameter name="warmupSteps"> 10 </parameter>
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<parameter name="steps"> 10 </parameter>
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<parameter name="blocks"> 10 </parameter>
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<parameter name="samples"> 512 </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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<qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="reconfiguration"> no </parameter>
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<parameter name="warmupSteps"> 100 </parameter>
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<parameter name="timestep"> 0.2 </parameter>
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<parameter name="steps"> 50 </parameter>
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<parameter name="blocks"> 200 </parameter>
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<parameter name="nonlocalmoves"> v0 </parameter>
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</qmc>
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</simulation>
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