mirror of https://github.com/QMCPACK/qmcpack.git
69 lines
3.4 KiB
XML
69 lines
3.4 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="O.q0.dmc" series="0">
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<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
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</project>
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<include href="O.q0.ptcl.xml"/>
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<!-- OPT_XML is from optimization, e.g. O.q0.opt.s008.opt.xml -->
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<include href="O.q0.opt.s003.opt.xml"/>
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<hamiltonian name="h0" type="generic" target="e">
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<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
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<pairpot type="coulomb" name="IonIon" 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="O" href="O.BFD.xml"/>
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</pairpot>
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</hamiltonian>
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<!-- fill in VWARMUP, VBLOCKS, VSTEPS, VTIMESTEP, DWALKERS -->
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<qmc method="vmc" move="pbyp">
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<parameter name="walkers" > 1 </parameter>
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<parameter name="warmupSteps" > 30 </parameter>
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<parameter name="blocks" > 20 </parameter>
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<parameter name="steps" > 10 </parameter>
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<parameter name="timestep" > 0.3 </parameter>
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<parameter name="samples" > 2048 </parameter>
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</qmc>
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<!-- fill in DWARMUP, DBLOCKS, DSTEPS, DTIMESTEP -->
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<!-- make multiple copies w/ different timesteps (largest first) -->
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<!-- (blocks*steps*timestep = const1, warmup*timestep = const2) -->
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<qmc method="dmc" move="pbyp">
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<parameter name="warmupSteps" > 100 </parameter>
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<parameter name="blocks" > 400 </parameter>
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<parameter name="steps" > 4 </parameter>
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<parameter name="timestep" > 0.04 </parameter>
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<parameter name="nonlocalmoves" > yes </parameter>
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</qmc>
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<qmc method="dmc" move="pbyp">
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<parameter name="warmupSteps" > 40 </parameter>
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<parameter name="blocks" > 400 </parameter>
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<parameter name="steps" > 8 </parameter>
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<parameter name="timestep" > 0.02 </parameter>
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<parameter name="nonlocalmoves" > yes </parameter>
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</qmc>
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<qmc method="dmc" move="pbyp">
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<parameter name="warmupSteps" > 80 </parameter>
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<parameter name="blocks" > 400 </parameter>
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<parameter name="steps" > 16 </parameter>
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<parameter name="timestep" > 0.01 </parameter>
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<parameter name="nonlocalmoves" > yes </parameter>
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</qmc>
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<qmc method="dmc" move="pbyp">
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<parameter name="warmupSteps" > 160 </parameter>
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<parameter name="blocks" > 400 </parameter>
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<parameter name="steps" > 32 </parameter>
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<parameter name="timestep" > 0.005 </parameter>
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<parameter name="nonlocalmoves" > yes </parameter>
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</qmc>
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<qmc method="dmc" move="pbyp">
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<parameter name="warmupSteps" > 320 </parameter>
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<parameter name="blocks" > 400 </parameter>
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<parameter name="steps" > 64 </parameter>
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<parameter name="timestep" > 0.0025 </parameter>
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<parameter name="nonlocalmoves" > yes </parameter>
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</qmc>
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</simulation>
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