mirror of https://github.com/QMCPACK/qmcpack.git
41 lines
1.7 KiB
XML
41 lines
1.7 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="H4" series="0">
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<parameter name="driver_version">legacy</parameter>
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</project>
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<random seed="281"/>
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<!-- input from gaussian converter -->
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<include href="H4.ptcl.xml"/>
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<include href="H4.wfs_2_RHF.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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<pairpot name="IonElec" type="coulomb" source="ion0"/>
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<constant name="IonIon" type="coulomb" source="ion0" target="ion0"/>
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</hamiltonian>
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<loop max="15">
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<qmc method="linear" move="pbyp" checkpoint="-1" gpu="no">
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<parameter name="walkers"> 1 </parameter>
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<parameter name="blocks"> 256 </parameter>
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<parameter name="warmupsteps"> 500 </parameter>
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<parameter name="steps"> 1 </parameter>
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<parameter name="substeps"> 10 </parameter>
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<parameter name="timestep"> 0.05 </parameter>
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<parameter name="samples"> 64000 </parameter>
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<parameter name="useDrift"> yes </parameter>
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<parameter name="GEVMethod"> mixed </parameter>
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<parameter name="bigchange">15.0</parameter>
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="usebuffer"> no </parameter>
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<parameter name="MinMethod">adaptive</parameter>
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<parameter name="shift_i"> 1.0 </parameter>
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<parameter name="shift_s"> 1.0 </parameter>
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<parameter name="alloweddifference"> 1.0e-4 </parameter>
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<parameter name="max_relative_cost_change"> 100.0 </parameter>
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<parameter name="max_param_change"> 3.0e-1 </parameter>
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<parameter name="targetExcited"> yes </parameter>
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<parameter name="omega"> -3.2 </parameter>
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</qmc>
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</loop>
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</simulation>
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