mirror of https://github.com/QMCPACK/qmcpack.git
93 lines
3.9 KiB
XML
93 lines
3.9 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="H4-OneShiftOnly" series="0">
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<parameter name="driver_version">batch</parameter>
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</project>
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<!--random seed="605"/-->
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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_j123.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="4">
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<qmc method="linear" move="pbyp" checkpoint="-1" gpu="no">
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<parameter name="walkers_per_rank"> 16 </parameter>
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<parameter name="blocks"> 128 </parameter>
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<parameter name="warmupsteps"> 5 </parameter>
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<parameter name="steps"> 128 </parameter>
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<parameter name="substeps"> 5 </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"> 262144 </parameter>
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<cost name="energy"> 1.00 </cost>
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<cost name="unreweightedvariance"> 0.00 </cost>
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<cost name="reweightedvariance"> 0.00 </cost>
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="MinMethod">OneShiftOnly</parameter>
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<parameter name="variational_subset"> uu ud </parameter>
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</qmc>
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</loop>
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<loop max="4">
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<qmc method="linear" move="pbyp" checkpoint="-1" gpu="no">
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<parameter name="walkers_per_rank"> 16 </parameter>
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<parameter name="blocks"> 128 </parameter>
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<parameter name="warmupsteps"> 5 </parameter>
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<parameter name="steps"> 128 </parameter>
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<parameter name="substeps"> 5 </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"> 262144 </parameter>
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<cost name="energy"> 1.00 </cost>
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<cost name="unreweightedvariance"> 0.00 </cost>
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<cost name="reweightedvariance"> 0.00 </cost>
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="MinMethod">OneShiftOnly</parameter>
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<parameter name="variational_subset"> uu ud eH </parameter>
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</qmc>
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</loop>
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<loop max="4">
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<qmc method="linear" move="pbyp" checkpoint="-1" gpu="no">
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<parameter name="walkers_per_rank"> 16 </parameter>
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<parameter name="blocks"> 128 </parameter>
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<parameter name="warmupsteps"> 5 </parameter>
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<parameter name="steps"> 128 </parameter>
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<parameter name="substeps"> 5 </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"> 262144 </parameter>
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<cost name="energy"> 1.00 </cost>
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<cost name="unreweightedvariance"> 0.00 </cost>
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<cost name="reweightedvariance"> 0.00 </cost>
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="MinMethod">OneShiftOnly</parameter>
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<parameter name="variational_subset"> uu ud eH CI </parameter>
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</qmc>
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</loop>
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<loop max="4">
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<qmc method="linear" move="pbyp" checkpoint="-1" gpu="no">
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<parameter name="walkers_per_rank"> 16 </parameter>
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<parameter name="blocks"> 128 </parameter>
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<parameter name="warmupsteps"> 5 </parameter>
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<parameter name="steps"> 128 </parameter>
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<parameter name="substeps"> 5 </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"> 262144 </parameter>
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<cost name="energy"> 1.00 </cost>
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<cost name="unreweightedvariance"> 0.00 </cost>
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<cost name="reweightedvariance"> 0.00 </cost>
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="MinMethod">OneShiftOnly</parameter>
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<parameter name="variational_subset"> uu ud eH uuH udH </parameter>
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</qmc>
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</loop>
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</simulation>
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