mirror of https://github.com/QMCPACK/qmcpack.git
89 lines
6.1 KiB
XML
89 lines
6.1 KiB
XML
<?xml version="1.0"?>
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<qmcsystem>
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<wavefunction name="psi0" target="e">
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<determinantset 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="1.301000000000e+01" contraction="3.349872639000e-02"/>
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<radfunc exponent="1.962000000000e+00" contraction="2.348008011740e-01"/>
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<radfunc exponent="4.446000000000e-01" contraction="8.136829578830e-01"/>
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</basisGroup>
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<basisGroup rid="H10" n="1" l="0" type="Gaussian">
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<radfunc exponent="1.220000000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H21" n="2" l="1" type="Gaussian">
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<radfunc exponent="7.270000000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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</atomicBasisSet>
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</basisset>
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<sposet basisset="LCAOBSet" name="spo-up" size="1">
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<occupation mode="ground"/>
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<coefficient size="10" id="updetC">
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4.03665000000000e-01 1.73763000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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2.24970000000000e-02 4.03665000000000e-01 1.73763000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 -2.24970000000000e-02 1.50244000000000e-01 1.95865600000000e+00
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0.00000000000000e+00 0.00000000000000e+00 1.42540000000000e-02 -1.50244000000000e-01
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-1.95865600000000e+00 0.00000000000000e+00 0.00000000000000e+00 1.42540000000000e-02
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-7.00108000000000e-01 7.26373000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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-1.12660000000000e-02 -7.00108000000000e-01 7.26373000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 1.12660000000000e-02 -7.60674000000000e-01 1.61734300000000e+00
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0.00000000000000e+00 0.00000000000000e+00 4.10218000000000e-01 7.60674000000000e-01
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-1.61734300000000e+00 0.00000000000000e+00 0.00000000000000e+00 4.10218000000000e-01
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0.00000000000000e+00 0.00000000000000e+00 5.79044000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 5.79044000000000e-01
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 5.79044000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 5.79044000000000e-01 0.00000000000000e+00
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-4.43728000000000e-01 2.21065000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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7.26901000000000e-01 -4.43728000000000e-01 2.21065000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 -7.26901000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 9.91350000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 -9.91350000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 9.91350000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 -9.91350000000000e-01
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0.00000000000000e+00 0.00000000000000e+00 2.68618100000000e+00 5.05840000000000e-02
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0.00000000000000e+00 0.00000000000000e+00 2.02675400000000e+00 -2.68618100000000e+00
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-5.05840000000000e-02 0.00000000000000e+00 0.00000000000000e+00 2.02675400000000e+00
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</coefficient>
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</sposet>
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<sposet basisset="LCAOBSet" name="spo-dn" size="1">
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<occupation mode="ground"/>
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<coefficient size="10" id="downdetC">
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4.03665000000000e-01 1.73763000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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2.24970000000000e-02 4.03665000000000e-01 1.73763000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 -2.24970000000000e-02 1.50244000000000e-01 1.95865600000000e+00
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0.00000000000000e+00 0.00000000000000e+00 1.42540000000000e-02 -1.50244000000000e-01
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-1.95865600000000e+00 0.00000000000000e+00 0.00000000000000e+00 1.42540000000000e-02
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-7.00108000000000e-01 7.26373000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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-1.12660000000000e-02 -7.00108000000000e-01 7.26373000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 1.12660000000000e-02 -7.60674000000000e-01 1.61734300000000e+00
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0.00000000000000e+00 0.00000000000000e+00 4.10218000000000e-01 7.60674000000000e-01
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-1.61734300000000e+00 0.00000000000000e+00 0.00000000000000e+00 4.10218000000000e-01
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0.00000000000000e+00 0.00000000000000e+00 5.79044000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 5.79044000000000e-01
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 5.79044000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 5.79044000000000e-01 0.00000000000000e+00
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-4.43728000000000e-01 2.21065000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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7.26901000000000e-01 -4.43728000000000e-01 2.21065000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 -7.26901000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 9.91350000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 -9.91350000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 9.91350000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 -9.91350000000000e-01
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0.00000000000000e+00 0.00000000000000e+00 2.68618100000000e+00 5.05840000000000e-02
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0.00000000000000e+00 0.00000000000000e+00 2.02675400000000e+00 -2.68618100000000e+00
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-5.05840000000000e-02 0.00000000000000e+00 0.00000000000000e+00 2.02675400000000e+00
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</coefficient>
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</sposet>
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<multideterminant optimize="no" spo_up="spo-up" spo_dn="spo-dn">
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<detlist size="1" type="DETS" nca="0" ncb="0" nea="1" neb="1" nstates="1" cutoff="1e-20">
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<ci id="CIcoeff_0" coeff="1" qc_coeff="1" alpha="1" beta="1"/>
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</detlist>
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</multideterminant>
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</determinantset>
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</wavefunction>
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</qmcsystem>
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