mirror of https://github.com/QMCPACK/qmcpack.git
62 lines
3.0 KiB
XML
62 lines
3.0 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="ref" series="0">
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<parameter name="driver_version">legacy</parameter>
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</project>
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<random seed="-1"/>
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<wavefunction name="psi0" target="e">
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<determinantset type="bspline" href="lda.pwscf.h5" sort="1" tilematrix="4 0 0 0 4 0 0 0 1"
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twistnum="0" source="ion0" version="0.10" gpu="yes" LR_dim_cutoff="15">
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<slaterdeterminant>
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<determinant id="updet" size="128">
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<occupation mode="ground" spindataset="0">
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</occupation>
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</determinant>
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<determinant id="downdet" size="128">
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<occupation mode="ground" spindataset="0">
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</occupation>
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</determinant>
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</slaterdeterminant>
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</determinantset>
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<jastrow name="J1" type="One-Body" function="Bspline" print="yes" source="ion0">
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<correlation elementType="C" cusp="0.0" rcut="6.4" size="10">
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<coefficients id="ce" type="Array"> -0.8269243054 -0.6979354501 -0.5859097154 -0.4357887352 -0.3021893751 -0.2006991622 -0.1254697295 -0.06755847334 -0.02921669005 -0.008280690139</coefficients>
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</correlation>
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</jastrow>
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<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
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<correlation speciesA="u" speciesB="u" size="10" rcut="6.4">
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<coefficients id="uu" type="Array"> 0.4711034598 0.3477682534 0.2444507503 0.167705049 0.1117919405 0.0732871982 0.04620784578 0.02729812651 0.01452638626 0.006319218188</coefficients>
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</correlation>
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<correlation speciesA="u" speciesB="d" size="10" rcut="6.4">
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<coefficients id="ud" type="Array"> 0.6714508243 0.443347866 0.2901393541 0.1889089821 0.1227261701 0.07930574137 0.04958333177 0.02924651889 0.01515786303 0.006069726798</coefficients>
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</correlation>
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</jastrow>
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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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<pairpot name="IonIon" type="coulomb" source="ion0" target="ion0"/>
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<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
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<pseudo elementType="C" href="C.BFD.xml" format="xml"/>
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</pairpot>
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</hamiltonian>
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<init source="ion0"/>
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<qmc method="vmc" multiple="no" warp="no" checkpoint="-1" move="pbyp" gpu="yes">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="useDrift">yes</parameter>
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<parameter name="blocks">8</parameter>
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<parameter name="steps">10</parameter>
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<parameter name="walkers">1</parameter>
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<parameter name="samples">8192</parameter>
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<parameter name="warmupsteps">10</parameter>
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<parameter name="timestep">2.0</parameter>
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</qmc>
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<qmc method="dmc" multiple="no" warp="no" checkpoint="-1" move="pbyp" gpu="yes">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="nonlocalmoves"> yes </parameter>
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<parameter name="warmupsteps">100</parameter>
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<parameter name="blocks">50</parameter>
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<parameter name="steps">10</parameter>
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<parameter name="timestep">0.02</parameter>
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</qmc>
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</simulation>
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