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"> 0.368952797 0.1683358306 0.07957877139 0.05423624959 0.04527530313 0.04556227894 0.07753323834 0.02530594615</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"> 0.3449912629 0.07523671789 -0.004894219066 -0.02684442387 -0.03129220547 -0.02590556615 -0.01348248608 -0.05638798708</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"> -0.7643136241 -0.6593714791 -0.4774095806 -0.2982358832 -0.1683670429 -0.08213651751 -0.03379408124 -0.001711563233</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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