mirror of https://github.com/QMCPACK/qmcpack.git
31 lines
1.6 KiB
XML
31 lines
1.6 KiB
XML
<?xml version="1.0"?>
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<qmcsystem>
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<wavefunction name="psi0" target="e">
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<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" twist="0 0 0" href="C_Diamond.h5" PBCimages="5 5 5">
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<slaterdeterminant>
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<determinant id="updet" size="8">
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<occupation mode="ground"/>
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<coefficient size="116" spindataset="0"/>
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</determinant>
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<determinant id="downdet" size="8">
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<occupation mode="ground"/>
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<coefficient size="116" spindataset="0"/>
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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 size="10" speciesA="u" speciesB="u">
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<coefficients id="uu" type="Array"> 0.3019254237 0.2517951909 0.2061570882 0.1641736643 0.1269421094 0.09561604135 0.06839479985 0.04632683097 0.02721411268 0.01465252</coefficients>
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</correlation>
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<correlation size="10" speciesA="u" speciesB="d">
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<coefficients id="ud" type="Array"> 0.5022561801 0.4048443902 0.3216075783 0.2492321374 0.1884420469 0.1383293395 0.09666256943 0.0639067195 0.03677653401 0.01946279858</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 size="10" cusp="0" elementType="C">
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<coefficients id="eC" type="Array"> -0.2418983031 -0.2330046528 -0.2188560081 -0.1998074922 -0.1762538476 -0.1457518169 -0.1132881432 -0.08069267659 -0.04840654078 -0.0254674871</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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