mirror of https://github.com/QMCPACK/qmcpack.git
67 lines
3.1 KiB
XML
67 lines
3.1 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<!-- all output files will be prefixed by "O.q0.opt" -->
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<project id="O.q1.opt" 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 simulationcell and particle information from pw2qmcpqack -->
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<include href="O.q1.ptcl.xml"/>
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<!-- include wavefunction information from pw2qmcpqack -->
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<include href="O.q1.wfs.xml"/>
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<!-- many body Hamiltonian (kinetic energy is implicit) -->
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<hamiltonian name="h0" type="generic" target="e">
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<!-- electron-electron Coulomb interaction-->
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<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
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<!-- ion-ion Coulomb interaction (irrelevant for a single atom, of course) -->
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<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
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<!-- electron-ion interactions (pseudopotentials) -->
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<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
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<!-- O pseudopotential read from "O.BFD.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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<!-- QMC run parameters below -->
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<!-- linear optimization method -->
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<!-- fill in MAX, ECOST, UVCOST, RVCOST, TS, SAMPLES -->
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<!-- samples MUST be a multiple of # threads (512 on Vesta) -->
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<loop max="12"> <!-- regenerate Monte Carlo samples and optimize MAX times -->
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<qmc method="linear" move="pbyp" checkpoint="-1">
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<cost name="energy" > 0.0 </cost>
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<cost name="unreweightedvariance"> 1.0 </cost>
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<cost name="reweightedvariance" > 0.0 </cost>
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<parameter name="timestep" > 0.3 </parameter>
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<parameter name="samples" > 51200 </parameter>
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<parameter name="warmupSteps" > 50 </parameter>
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<parameter name="blocks" > 200 </parameter>
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<parameter name="subSteps" > 1 </parameter>
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<parameter name="nonlocalpp" > yes </parameter>
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<parameter name="useBuffer" > yes </parameter>
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<parameter name="walkers" > 1 </parameter>
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<parameter name="minwalkers" > 0.5 </parameter>
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<parameter name="maxWeight" > 1000000000.0 </parameter>
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<parameter name="useDrift" > no </parameter>
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<parameter name="MinMethod" > quartic </parameter>
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<parameter name="beta" > 0.025 </parameter>
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<parameter name="exp0" > -16 </parameter>
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<parameter name="bigchange" > 15.0 </parameter>
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<parameter name="alloweddifference"> 0.0001 </parameter>
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<parameter name="stepsize" > 0.2 </parameter>
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<parameter name="stabilizerscale" > 1.0 </parameter>
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<parameter name="nstabilizers" > 3 </parameter>
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</qmc>
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</loop>
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</simulation>
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