mirror of https://github.com/QMCPACK/qmcpack.git
41 lines
1.5 KiB
XML
41 lines
1.5 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<!--
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Example QMCPACK input file produced by convert4qmc
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It is recommend to start with only the initial VMC block and adjust
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parameters based on the measured energies, variance, and statistics.
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-->
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<!--Name and Series number of the project.-->
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<project id="test" series="0"/>
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<!--Link to the location of the Atomic Coordinates and the location of the Wavefunction.-->
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<include href="test.structure.xml"/>
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<include href="test.wfnoj.xml"/>
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<!--Hamiltonian of the system. Default ECP filenames are assumed.-->
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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="IonIon" type="coulomb" source="ion0" target="ion0"/>
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<pairpot name="PseudoPot" type="pseudo" source="ion0" wavefunction="psi0" format="xml">
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<pseudo elementType="O" href="O.qmcpp.xml"/>
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</pairpot>
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<pairpot name="MPC" type="MPC" source="e" target="e" ecut="60.0" physical="false"/>
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<estimator name="KEcorr" type="chiesa" source="e" psi="psi0"/>
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</hamiltonian>
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<!--
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Example initial VMC to measure initial energy and variance
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-->
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<qmc method="vmc" move="pbyp" checkpoint="-1">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="warmupSteps">100</parameter>
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<parameter name="blocks">20</parameter>
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<parameter name="steps">50</parameter>
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<parameter name="substeps">8</parameter>
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<parameter name="timestep">0.5</parameter>
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<parameter name="usedrift">no</parameter>
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</qmc>
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</simulation>
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