mirror of https://github.com/QMCPACK/qmcpack.git
101 lines
4.1 KiB
XML
101 lines
4.1 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<!-- Name and Series number of the project.
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-->
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<project id="gold" 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="gold.structure.xml"/>
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<include href="gold.wfnoj.xml"/>
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<!-- Hamiltonian of the system. Default ECP name is assumed. Please rename for the type of ECP you will be using.-->
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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="C" href="C.qmcpp.xml"/>
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<pseudo elementType="H" href="H.qmcpp.xml"/>
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<pseudo elementType="N" href="N.qmcpp.xml"/>
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</pairpot>
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</hamiltonian>
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<!--
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OPTIMIZATION BLOCK!!!!.
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First VMC Block helps with equilibration!!!.
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-->
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<qmc method="vmc" move="pbyp" checkpoint="-1" gpu="no">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="walkers">1</parameter>
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<parameter name="samplesperthread">1</parameter>
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<parameter name="stepsbetweensamples">10</parameter>
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<parameter name="substeps">5</parameter>
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<parameter name="warmupSteps">20</parameter>
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<parameter name="blocks">10</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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<!--
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First loop to optimize the Jastrow Coefficients!!!.
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This First loop has a loose acceptance criterion for cases
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cases where the starting Jastrow parameters are too far off
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-->
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<loop max="4">
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<qmc method="linear" move="pbyp" checkpoint="-1" gpu="no">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="blocks">20</parameter>
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<parameter name="warmupSteps">2</parameter>
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<parameter name="timestep">0.5</parameter>
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<parameter name="walkers">1</parameter>
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<parameter name="samples">8000</parameter>
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<parameter name="substeps">5</parameter>
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<parameter name="usedrift">no</parameter>
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<parameter name="MinMethod">OneShiftOnly</parameter>
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<parameter name="minwalkers">0.0001</parameter>
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</qmc>
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</loop>
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<!--
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Final loops to optimize the Jastrow Coefficients!!!.
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This loop has a strict acceptance criterion
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-->
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<loop max="10">
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<qmc method="linear" move="pbyp" checkpoint="-1" gpu="no">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="blocks">40</parameter>
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<parameter name="warmupSteps">5</parameter>
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<parameter name="timestep">0.5</parameter>
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<parameter name="walkers">1</parameter>
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<parameter name="samples">16000</parameter>
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<parameter name="substeps">5</parameter>
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<parameter name="usedrift">no</parameter>
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<parameter name="MinMethod">OneShiftOnly</parameter>
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<parameter name="minwalkers">0.5</parameter>
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</qmc>
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</loop>
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<!--
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VMC AND DMC BLOCKS.
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==================.
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Update JASTROW Parameters in the Wavefunction file
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to the one that minimize the energy before runing
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these blocks. Otherwise, you will be running the last
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set of Jastrows which are not necesseraly the best ones.
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-->
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<qmc method="vmc" move="pbyp" checkpoint="-1" gpu="no">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="walkers">1</parameter>
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<parameter name="samplesperthread">1</parameter>
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<parameter name="stepsbetweensamples">10</parameter>
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<parameter name="substeps">30</parameter>
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<parameter name="warmupSteps">100</parameter>
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<parameter name="blocks">200</parameter>
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<parameter name="timestep">0.1</parameter>
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<parameter name="usedrift">no</parameter>
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</qmc>
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<qmc method="dmc" move="pbyp" checkpoint="20" gpu="no">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="targetwalkers">16000</parameter>
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<parameter name="reconfiguration">no</parameter>
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<parameter name="warmupSteps">100</parameter>
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<parameter name="timestep">0.001</parameter>
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<parameter name="steps">20</parameter>
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<parameter name="blocks">1000</parameter>
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<parameter name="nonlocalmoves">yes</parameter>
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</qmc>
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</simulation>
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