mirror of https://github.com/QMCPACK/qmcpack.git
60 lines
2.9 KiB
XML
60 lines
2.9 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="bench" 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"
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tilematrix="4 0 0 0 4 0 0 0 2" twistnum="0" source="ion0" version="0.10" gpu="yes" precision="float">
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<slaterdeterminant>
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<determinant id="updet" size="256">
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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="256">
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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" size="10">
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<coefficients id="ce" type="Array"> -1.149179954 -0.9958552288 -0.7897830739 -0.5796946835 -0.4138837993 -0.2544161918 -0.1271174215 -0.05168277969 -0.01748935991 -0.004587891964</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">
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<coefficients id="uu" type="Array"> 0.5016557447 0.3276257892 0.2029066039 0.126324936 0.07951783331 0.04976650255 0.02984351473 0.01677904382 0.00821948028 0.00324539597</coefficients>
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</correlation>
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<correlation speciesA="u" speciesB="d" size="10">
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<coefficients id="ud" type="Array"> 0.6981365902 0.3957419525 0.226339547 0.1367974203 0.08624065841 0.05369079121 0.03216490437 0.01814681466 0.00902917787 0.003523143131</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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<qmc method="vmc" multiple="no" warp="no" checkpoint="-1" move="pbyp" gpu="yes">
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<parameter name="useDrift">yes</parameter>
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<parameter name="blocks">10</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">7782</parameter>
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<parameter name="stepsbetweensamples">5</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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<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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<parameter name="nonlocalmoves"> yes </parameter>
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</qmc>
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</simulation>
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