mirror of https://github.com/QMCPACK/qmcpack.git
51 lines
1.9 KiB
XML
51 lines
1.9 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="jopt-h2o" series="0">
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<parameter name="driver_version">legacy</parameter>
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</project>
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<!-- input from gaussian converter -->
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<include href="ptcl.xml"/>
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<include href="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"
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format="xml" wavefunction="psi0" >
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<pseudo elementType="O" format="xml" href="../../pseudo/O.xml" />
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<pseudo elementType="H" format="xml" href="../../pseudo/H.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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<init source="ion0" target="e"/>
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<!-- Wavefunction Optimization -->
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<loop max="8">
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<qmc method="linear" move="pbyp" checkpoint="-1" gpu="no">
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<parameter name="blocks"> 100 </parameter>
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<parameter name="warmupsteps"> 25 </parameter>
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<parameter name="substeps"> 20 </parameter>
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<parameter name="steps"> 1 </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"> 51200 </parameter>
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<cost name="energy"> 0.95 </cost>
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<cost name="unreweightedvariance"> 0.0 </cost>
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<cost name="reweightedvariance"> 0.05 </cost>
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<parameter name="bigchange">10.0</parameter>
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="usebuffer"> yes </parameter>
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<parameter name="nonlocalpp"> yes </parameter>
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<parameter name="MinMethod">quartic</parameter>
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<parameter name="exp0">-6</parameter>
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<parameter name="alloweddifference"> 1.0e-5 </parameter>
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<parameter name="stepsize"> 0.15 </parameter>
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<parameter name="nstabilizers"> 1 </parameter>
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</qmc>
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</loop>
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</simulation>
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