mirror of https://github.com/QMCPACK/qmcpack.git
43 lines
1.6 KiB
XML
43 lines
1.6 KiB
XML
<?xml version="1.0"?>
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<simulation xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
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xsi:noNamespaceSchemaLocation="http://www.mcc.uiuc.edu/qmc/schema/molecu.xsd">
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<project id="eg" series="0">
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<application name="qmcapp" role="molecu" class="serial" version="0.2">
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Sample qmc runs for HEG. See Note 1 and 2 to modify the number of
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particles.
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</application>
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<parameter name="driver_version">legacy</parameter>
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</project>
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<!-- set seed to -1 for random seems -->
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<random seed="11"/>
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<qmcsystem>
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<simulationcell>
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<parameter name="rs" condition="14">5</parameter>
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<parameter name="bconds">p p p</parameter>
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<parameter name="LR_dim_cutoff">6</parameter>
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</simulationcell>
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<particleset name="e" random="yes">
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<group name="u" size="7">
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<parameter name="charge">-1</parameter>
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<parameter name="mass">1</parameter>
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</group>
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<group name="d" size="7">
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<parameter name="charge">-1</parameter>
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<parameter name="mass">1</parameter>
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</group>
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</particleset>
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<wavefunction name="psi0" target="e">
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<determinantset type="electron-gas" shell="1" randomize="true"/>
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</wavefunction>
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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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</hamiltonian>
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</qmcsystem>
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<qmc method="vmc" move="walker">
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<parameter name="blocks">100</parameter>
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<parameter name="steps">1000</parameter>
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<parameter name="walkers">1</parameter>
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<parameter name="time_step">2.0</parameter>
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</qmc>
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</simulation>
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