mirror of https://github.com/QMCPACK/qmcpack.git
62 lines
2.9 KiB
XML
62 lines
2.9 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="11"/>
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<wavefunction name="psi0" target="e">
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<determinantset type="bspline" href="lda.pwscf.h5" sort="1" tilematrix="3 0 0 0 3 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="72">
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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="72">
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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="J2" type="Two-Body" function="Bspline" print="yes">
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<correlation speciesA="u" speciesB="u" size="8">
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<coefficients id="uu" type="Array"> 0.4733624685 0.3211249039 0.2092322955 0.1309323998 0.07945263393 0.04610358353 0.02334017812 0.009377732289</coefficients>
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</correlation>
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<correlation speciesA="u" speciesB="d" size="8">
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<coefficients id="ud" type="Array"> 0.6689003572 0.403606454 0.2400785985 0.1422242647 0.08386189425 0.04809711252 0.02406774346 0.01030826968</coefficients>
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</correlation>
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</jastrow>
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<jastrow name="J1" type="One-Body" function="Bspline" source="ion0" print="yes">
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<correlation elementType="C" size="8">
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<coefficients id="eC" type="Array"> -0.8180912636 -0.6861867666 -0.5252400797 -0.3433298209 -0.2120687475 -0.119929026 -0.0528524441 -0.01515197638</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">VMCBLOCKS</parameter>
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<parameter name="steps">10</parameter>
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<parameter name="walkers">VMCWALKERS</parameter>
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<parameter name="samples">DMCSAMPLES</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">200</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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