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.q1.pwscf.h5" version="1.10">
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-->
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<determinantset type="bspline" href="O.q1.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="1" 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"> -2.230344001 -2.407956607 -2.446643462 -2.475007832 -2.48634976 -2.574449981 -2.443196848 -3.195801249</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"> -0.8584290243 -1.130480823 -1.104427242 -1.093462524 -1.148958563 -1.224388237 -1.322197778 -0.2694396453</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"> -0.7473531162 -0.673139889 -0.5570246721 -0.4617476473 -0.3777341754 -0.3135288087 -0.271121951 -0.2648977539</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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