mirror of https://github.com/QMCPACK/qmcpack.git
40 lines
2.0 KiB
XML
40 lines
2.0 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="e200.pwscf.h5" version="1.10">
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-->
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<determinantset type="bspline" href="e200.pwscf.h5" sort="1" tilematrix="4 0 0 0 4 0 0 0 4" twistnum="0" source="ion0" version="0.10">
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<slaterdeterminant>
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<determinant id="updet" size="128">
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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="128">
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<occupation mode="ground" spindataset="0">
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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">
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<coefficients id="uu" type="Array"> 0.4378343869 0.2929797364 0.1879955556 0.1178666566 0.06993387117 0.04059397457 0.01999738315 0.008759605645</coefficients>
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</correlation>
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<correlation speciesA="u" speciesB="d" size="8">
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<coefficients id="ud" type="Array"> 0.6494963918 0.3757433571 0.2196508582 0.1348387476 0.08165030057 0.04665236968 0.02322201705 0.009573212541</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="H" size="8">
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<coefficients id="eH" type="Array"> 0.4965389582 0.5875948667 0.6302689648 0.6066828379 0.5180642247 0.4120768364 0.2356107758 0.07088550604</coefficients>
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</correlation>
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</jastrow>
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<!-- add cusp-correction by adding a short-range J1 -->
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<jastrow name="J1c" type="One-Body" function="Bspline" source="ion0" print="yes">
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<correlation elementType="H" cusp="1" rcut="0.5" size="4">
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<coefficients id="eHc" type="Array"> -0.1947549098 -0.1102429918 -0.05163952452 -0.01917582874</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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