mirror of https://github.com/QMCPACK/qmcpack.git
49 lines
2.6 KiB
XML
49 lines
2.6 KiB
XML
<?xml version="1.0"?>
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<qmcsystem>
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<wavefunction name="psi0" target="e">
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<sposet_collection type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes">
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<basisset name="LCAOBSet">
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<atomicBasisSet name="Gaussian" angular="cartesian" type="Gaussian" elementType="H" normalized="no">
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<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
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<basisGroup rid="H00" n="0" l="0" type="Gaussian">
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<radfunc exponent="3.425250900000e+00" contraction="1.543289672950e-01"/>
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<radfunc exponent="6.239137000000e-01" contraction="5.353281422820e-01"/>
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<radfunc exponent="1.688554000000e-01" contraction="4.446345421850e-01"/>
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</basisGroup>
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</atomicBasisSet>
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</basisset>
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<sposet basisset="LCAOBSet" name="spo" size="4" optimize="yes">
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<occupation mode="ground"/>
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<coefficient size="4" id="detC">
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5.04668000000000e-01 4.50114000000000e-01 3.58423000000000e-01 1.26449000000000e-01
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-2.40452000000000e-01 -3.20413000000000e-01 4.66777000000000e-01 7.03549000000000e-01
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8.80080000000000e-02 -5.04842000000000e-01 8.07522000000000e-01 -7.19301000000000e-01
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1.03323500000000e+00 -8.77213000000000e-01 -3.90492000000000e-01 2.12318000000000e-01
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</coefficient>
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<opt_vars size="4">
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0.2 0.0 0.0 0.0
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</opt_vars>
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</sposet>
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</sposet_collection>
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<determinantset>
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<slaterdeterminant>
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<determinant sposet="spo"/>
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<determinant sposet="spo"/>
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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 rcut="2" size="10" speciesA="u" speciesB="u">
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<coefficients id="uu" type="Array" optimize="no"> 0.04661440939 0.0555644703 0.1286335481 0.1077457768 0.0811381484 0.0626555805 0.0436904683 0.02811397453 0.01572772511 0.006258753264</coefficients>
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</correlation>
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<correlation rcut="2" size="10" speciesA="u" speciesB="d">
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<coefficients id="ud" type="Array" optimize="no"> 0.4465508582 0.3603308616 0.2893897103 0.2269436006 0.1717850082 0.1250275368 0.08538908372 0.05318480503 0.02806504868 0.01035981902</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 rcut="2" size="10" cusp="1" elementType="H">
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<coefficients id="eH" type="Array" optimize="no"> 0.0167926566 0.1405038909 0.1611311956 0.1198446618 0.06764720157 0.03602453588 0.02460661286 0.01952889643 0.01300432967 0.005621933949</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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