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qmcpack/tests/molecules/H2_ae/h2.wfn_spindepjas.xml

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<?xml version="1.0"?>
<qmcsystem>
<wavefunction id="psi0" target="e">
<sposet_collection name="LCAOBSet" type="MolecularOrbital" transform="yes" source="ion0">
<basisset name="LCAOBSet">
<atomicBasisSet name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="H" normalized="no">
<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
<!-- Possible substitution H00 by a Slater-type orbital
<basisGroup rid="H00" n="0" l="0" type="Slater">
<radfunc exponent="1.97697" contraction="1.0"/>
</basisGroup>
-->
<basisGroup rid="H00" n="0" l="0" type="Gaussian">
<radfunc exponent="3.387000000000e+01" contraction="2.549486323500e-02"/>
<radfunc exponent="5.095000000000e+00" contraction="1.903627658930e-01"/>
<radfunc exponent="1.159000000000e+00" contraction="8.521620222450e-01"/>
</basisGroup>
<basisGroup rid="H10" n="1" l="0" type="Gaussian">
<radfunc exponent="3.258000000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="H20" n="2" l="0" type="Gaussian">
<radfunc exponent="1.027000000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="H31" n="3" l="1" type="Gaussian">
<radfunc exponent="1.407000000000e+00" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="H41" n="4" l="1" type="Gaussian">
<radfunc exponent="3.880000000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="H52" n="5" l="2" type="Gaussian">
<radfunc exponent="1.057000000000e+00" contraction="1.000000000000e+00"/>
</basisGroup>
</atomicBasisSet>
</basisset>
<sposet basisset="LCAOBSet" name="spo-up" size="28" optimize="yes">
<occupation mode="ground"/>
<coefficient size="28" id="updetC">
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</coefficient>
</sposet>
<sposet basisset="LCAOBSet" name="spo-dn" size="28" optimize="yes">
<occupation mode="ground"/>
<coefficient size="28" id="downdetC">
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</coefficient>
</sposet>
</sposet_collection>
<determinantset>
<slaterdeterminant>
<determinant sposet="spo-up"/>
<determinant sposet="spo-dn"/>
</slaterdeterminant>
</determinantset>
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
<correlation rcut="2" size="10" speciesA="u" speciesB="d">
<coefficients id="ud" type="Array">0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0</coefficients>
</correlation>
</jastrow>
<jastrow name="J1" type="One-Body" function="Bspline" source="ion0" print="yes" spin="yes">
<correlation rcut="2" size="10" cusp="1" speciesA="H" speciesB="u">
<coefficients id="eH" type="Array">0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0</coefficients>
</correlation>
<correlation rcut="2" size="10" cusp="1" speciesA="H" speciesB="d">
<coefficients id="eH" type="Array">0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0</coefficients>
</correlation>
</jastrow>
</wavefunction>
</qmcsystem>
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