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.q1.pwscf.h5" version="1.10">
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-->
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<determinantset type="bspline" href="O.q1.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="1" 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"> -3.12041654 -3.327368071 -3.386191821 -3.421350021 -3.443551829 -3.413265667 -3.37061294 0.4935397136</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"> -0.5089642766 -0.7658614822 -0.8227076751 -0.7619775439 -0.8916078637 -1.237012743 -1.096524611 -1.371814112</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"> -0.7143559495 -0.6334547058 -0.4902761005 -0.3610343209 -0.2526274114 -0.1712097824 -0.07077475043 -0.110605918</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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