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="4">
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<occupation mode="ground"/>
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<coefficient size="58" spindataset="0"/>
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</determinant>
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<determinant id="downdet" size="4">
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<occupation mode="ground"/>
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<coefficient size="58" 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"> 0.2726198673 0.2382882556 0.191149046 0.1526267223 0.1178340401 0.08814433641 0.06174030764 0.04060808611 0.02306229401 0.01148704431</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"> 0.4876403785 0.3870006073 0.3052499216 0.2356531156 0.1763648544 0.1280752412 0.08803310113 0.05657871895 0.03152970294 0.01539653419</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"> -0.2316893593 -0.2203067146 -0.205106099 -0.1863074006 -0.1635242826 -0.1349684435 -0.1041141946 -0.07348785001 -0.04491397078 -0.02291749679</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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