mirror of https://github.com/QMCPACK/qmcpack.git
42 lines
2.0 KiB
XML
42 lines
2.0 KiB
XML
<?xml version="1.0"?>
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<?iotk version="1.2.0"?>
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<?iotk file_version="1.0"?>
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<?iotk binary="F"?>
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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="h2o.pwscf.h5" version="1.10">
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-->
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<determinantset type="bspline" href="h2o.pwscf.h5" sort="1" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0"
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version="0.10" LR_dim_cutoff="15">
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<slaterdeterminant>
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<determinant id="updet" size="32">
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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="32">
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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" pairType="uu" cusp="-0.25" size="8" rcut="5.5">
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<coefficients id="uu" type="Array"> 0.312701 0.195252 0.118921 0.0660886 0.0338155 0.016896 0.0066215 0.00242154</coefficients>
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</correlation>
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<correlation speciesA="u" speciesB="d" pairType="ud" cusp="-0.5" size="8" rcut="5.5">
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<coefficients id="ud" type="Array"> 0.47442 0.275109 0.160539 0.0891313 0.0455875 0.0211108 0.00997919 0.00348615</coefficients>
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</correlation>
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</jastrow>
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<jastrow name="J1" type="One-Body" function="Bspline" print="yes" source="ion0">
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<correlation elementType="O" cusp="0" size="8" rcut="5.5">
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<coefficients id="eo" type="Array"> -0.853857 -0.724549 -0.510945 -0.29603 -0.136171 -0.0425358 -0.0130438 -0.00590682</coefficients>
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</correlation>
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<correlation elementType="H" cusp="1" size="8" rcut="5.5">
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<coefficients id="eh" type="Array"> -0.00223682 -0.145754 -0.109361 -0.0810236 -0.0531499 -0.0294821 -0.0139924 -0.00552208</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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