mirror of https://github.com/QMCPACK/qmcpack.git
34 lines
1.7 KiB
XML
34 lines
1.7 KiB
XML
<?xml version="1.0"?>
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<qmcsystem>
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<wavefunction name="psi0" target="e">
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<!-- Uncomment this out to use plane-wave basis functions
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<determinantset type="PW" href="O.q0.pwscf.h5" version="1.10">
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-->
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<determinantset type="bspline" href="O.q0.pwscf.h5" sort="1" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" version="0.10">
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<slaterdeterminant>
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<determinant id="updet" size="4">
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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="2" ref="updet">
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<occupation mode="ground" spindataset="1">
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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" rcut="10.0">
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<coefficients id="uu" type="Array"> 0.3122131228 0.1129216488 0.02923297635 0.006748126617 -0.003026108644 -0.003725867084 0.03155461967 -0.03752069356</coefficients>
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</correlation>
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<correlation speciesA="u" speciesB="d" size="8" rcut="10.0">
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<coefficients id="ud" type="Array"> 0.3420356433 0.07548612712 0.001901966336 -0.01797771168 -0.02344674244 -0.0195459235 -0.005868832486 -0.04632769488</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="O" size="8" rcut="5.0">
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<coefficients id="eO" type="Array"> -0.7281978474 -0.6262003183 -0.4506890625 -0.2804368711 -0.1591149617 -0.07907004781 -0.034422902 -0.00205965917</coefficients>
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</correlation>
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</jastrow>
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</wavefunction>
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</qmcsystem>
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