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"> 0.4243530811 0.2284687069 0.1507084313 0.1316949684 0.1208710703 0.1146815611 0.1570573145 0.1091795145</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"> 0.2927021269 0.03152874108 -0.03396180193 -0.05185022768 -0.05715118247 -0.05840447305 -0.03432732709 -0.1061537278</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"> -0.6867405653 -0.5893872505 -0.4218151215 -0.2622964673 -0.1524191205 -0.07970906253 -0.03929219275 -0.008486827787</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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