mirror of https://github.com/QMCPACK/qmcpack.git
71 lines
2.6 KiB
XML
71 lines
2.6 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="H4-batched-hybrid" series="0">
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<parameter name="driver_version">batched</parameter>
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</project>
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<!--random seed="7819"/-->
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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.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" physical="true"/>
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<pairpot name="IonElec" type="coulomb" source="ion0" target="e"/>
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<pairpot name="IonIon" type="coulomb" source="ion0" target="ion0"/>
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</hamiltonian>
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<loop max="9">
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<qmc method="linear" move="pbyp" checkpoint="-1" gpu="no">
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<parameter name="Minmethod"> hybrid </parameter>
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<optimizer num_updates="6">
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<parameter name="blocks">2000</parameter>
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<parameter name="steps">1</parameter>
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<parameter name="walkers_per_rank">16</parameter>
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<parameter name="warmupsteps">1000</parameter>
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<parameter name="timestep">0.05</parameter>
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="Minmethod"> descent </parameter>
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<parameter name="Stored_Vectors">1</parameter>
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<parameter name="flavor">RMSprop</parameter>
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<parameter name="TJF_2Body_eta">.01</parameter>
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<parameter name="TJF_1Body_eta">.01</parameter>
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<parameter name="CI_eta">.01</parameter>
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<parameter name="Ramp_eta">no</parameter>
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<parameter name="Ramp_num">10</parameter>
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</optimizer>
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<optimizer num_updates="3">
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<parameter name="blocks">2000</parameter>
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<parameter name="steps">1</parameter>
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<parameter name="walkers_per_rank">16</parameter>
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<parameter name="warmupsteps">1000</parameter>
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<parameter name="timestep">0.05</parameter>
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="Minmethod"> adaptive </parameter>
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<parameter name="max_relative_cost_change">10.0</parameter>
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<parameter name="max_param_change">3</parameter>
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<parameter name="shift_i">0.01</parameter>
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<parameter name="shift_s">1.00</parameter>
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<parameter name="block_lm">yes</parameter>
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<parameter name="nblocks">2</parameter>
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<parameter name="nolds">1</parameter>
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<parameter name="nkept">5</parameter>
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</optimizer>
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</qmc>
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</loop>
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<qmc method="vmc" move="pbyp" checkpoint="-1" gpu="no">
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<parameter name="blocks">100</parameter>
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<parameter name="steps">500</parameter>
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<parameter name="warmupsteps">100</parameter>
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<parameter name="timestep">0.05</parameter>
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<parameter name="useDrift">yes</parameter>
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</qmc>
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</simulation>
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