mirror of https://github.com/QMCPACK/qmcpack.git
1959 lines
166 KiB
XML
Executable File
1959 lines
166 KiB
XML
Executable File
<?xml version="1.0"?>
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<qmcsystem>
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<wavefunction id="psi0" target="e">
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<determinantset name="LCAOBSet" type="MolecularOrbital" transform="yes" source="ion0">
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<basisset name="LCAOBSet">
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<atomicBasisSet name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="O" normalized="no">
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<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
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<!-- Possible substitution O00 by a Slater-type orbital
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<basisGroup rid="O00" n="0" l="0" type="Slater">
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<radfunc exponent="1.13763" contraction="1.0"/>
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</basisGroup>
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-->
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<basisGroup rid="O00" n="0" l="0" type="Gaussian">
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<radfunc exponent="1.253460000000e-01" contraction="5.574095889400e-02"/>
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<radfunc exponent="2.680220000000e-01" contraction="3.048477751890e-01"/>
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<radfunc exponent="5.730980000000e-01" contraction="4.537516653790e-01"/>
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<radfunc exponent="1.225429000000e+00" contraction="2.959257817680e-01"/>
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<radfunc exponent="2.620277000000e+00" contraction="1.956698557000e-02"/>
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<radfunc exponent="5.602818000000e+00" contraction="-1.286269051440e-01"/>
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<radfunc exponent="1.198024500000e+01" contraction="1.202399113300e-02"/>
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<radfunc exponent="2.561680100000e+01" contraction="4.069997000000e-04"/>
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<radfunc exponent="5.477521600000e+01" contraction="-7.599994400000e-05"/>
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</basisGroup>
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<basisGroup rid="O10" n="1" l="0" type="Gaussian">
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<radfunc exponent="1.686633000000e+00" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="O20" n="2" l="0" type="Gaussian">
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<radfunc exponent="2.379970000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="O31" n="3" l="1" type="Gaussian">
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<radfunc exponent="8.359800000000e-02" contraction="4.495798060300e-02"/>
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<radfunc exponent="1.670170000000e-01" contraction="1.501749352080e-01"/>
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<radfunc exponent="3.336730000000e-01" contraction="2.559988895500e-01"/>
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<radfunc exponent="6.666270000000e-01" contraction="2.818788783850e-01"/>
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<radfunc exponent="1.331816000000e+00" contraction="2.428348952300e-01"/>
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<radfunc exponent="2.660761000000e+00" contraction="1.611339304790e-01"/>
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<radfunc exponent="5.315785000000e+00" contraction="8.230796448900e-02"/>
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<radfunc exponent="1.062010800000e+01" contraction="3.989898278600e-02"/>
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<radfunc exponent="2.121731800000e+01" contraction="4.678997981000e-03"/>
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</basisGroup>
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<basisGroup rid="O41" n="4" l="1" type="Gaussian">
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<radfunc exponent="1.846960000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="O51" n="5" l="1" type="Gaussian">
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<radfunc exponent="6.006210000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="O62" n="6" l="2" type="Gaussian">
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<radfunc exponent="6.693400000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="O72" n="7" l="2" type="Gaussian">
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<radfunc exponent="2.404278000000e+00" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="O83" n="8" l="3" type="Gaussian">
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<radfunc exponent="1.423104000000e+00" contraction="1.000000000000e+00"/>
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</basisGroup>
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</atomicBasisSet>
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<atomicBasisSet name="Gaussian-G2" 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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<!-- Possible substitution H00 by a Slater-type orbital
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<basisGroup rid="H00" n="0" l="0" type="Slater">
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<radfunc exponent="1.47231" contraction="1.0"/>
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</basisGroup>
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-->
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<basisGroup rid="H00" n="0" l="0" type="Gaussian">
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<radfunc exponent="8.700887800000e+00" contraction="6.271822462700e-02"/>
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<radfunc exponent="1.955520500000e+00" contraction="2.619585423470e-01"/>
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<radfunc exponent="5.590436000000e-01" contraction="7.570104581320e-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="1.649254000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H20" n="2" l="0" type="Gaussian">
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<radfunc exponent="3.206250000000e-02" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H31" n="3" l="1" type="Gaussian">
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<radfunc exponent="7.900744000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H41" n="4" l="1" type="Gaussian">
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<radfunc exponent="1.523514000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="H52" n="5" l="2" type="Gaussian">
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<radfunc exponent="8.838179000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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</atomicBasisSet>
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</basisset>
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<slaterdeterminant>
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<determinant id="updet" size="4">
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<occupation mode="ground"/>
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<coefficient size="57" id="updetC">
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8.34436000000000e-01 -8.34200000000000e-03 -1.31001000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 2.00650000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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-5.95340000000000e-02 0.00000000000000e+00 0.00000000000000e+00 -3.56570000000000e-02
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-1.99000000000000e-04 5.28000000000000e-04 -3.28000000000000e-04 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 -4.34400000000000e-03 2.50700000000000e-03
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1.83700000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 -1.01100000000000e-03 0.00000000000000e+00
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-1.17400000000000e-03 0.00000000000000e+00 2.53000000000000e-03 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 1.68820000000000e-01 5.51730000000000e-02
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-8.45000000000000e-04 0.00000000000000e+00 3.00860000000000e-02 -1.64910000000000e-02
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0.00000000000000e+00 1.52240000000000e-02 -9.64500000000000e-03 -4.30700000000000e-03
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5.36000000000000e-03 -1.05300000000000e-03 0.00000000000000e+00 0.00000000000000e+00
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-5.62400000000000e-03 1.68820000000000e-01 5.51730000000000e-02 -8.45000000000000e-04
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0.00000000000000e+00 -3.00860000000000e-02 -1.64910000000000e-02 0.00000000000000e+00
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-1.52240000000000e-02 -9.64500000000000e-03 -4.30700000000000e-03 5.36000000000000e-03
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-1.05300000000000e-03 0.00000000000000e+00 0.00000000000000e+00 5.62400000000000e-03
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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7.88281000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -1.22787000000000e-01
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0.00000000000000e+00 0.00000000000000e+00 -7.77440000000000e-02 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 5.14000000000000e-03 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 1.03310000000000e-02
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0.00000000000000e+00 1.72900000000000e-03 0.00000000000000e+00 -3.13900000000000e-03
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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8.20000000000000e-04 0.00000000000000e+00 -2.69742000000000e-01 -1.75260000000000e-01
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3.58100000000000e-03 0.00000000000000e+00 -2.20260000000000e-02 3.05370000000000e-02
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0.00000000000000e+00 -1.72210000000000e-02 1.30540000000000e-02 5.51100000000000e-03
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1.00410000000000e-02 2.69742000000000e-01 1.75260000000000e-01 -3.58100000000000e-03
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0.00000000000000e+00 8.38909000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 -4.08400000000000e-03 -1.44400000000000e-03
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5.52700000000000e-03 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 1.51119000000000e-01 5.38750000000000e-02
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0.00000000000000e+00 -5.13300000000000e-03 4.01480000000000e-02 -1.79300000000000e-03
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5.44400000000000e-03 -3.65100000000000e-03 0.00000000000000e+00 0.00000000000000e+00
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7.10000000000000e-04 1.51119000000000e-01 5.38750000000000e-02 -5.62600000000000e-03
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0.00000000000000e+00 -1.83420000000000e-02 1.14460000000000e-02 0.00000000000000e+00
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5.13300000000000e-03 4.01480000000000e-02 -1.79300000000000e-03 5.44400000000000e-03
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 9.62190000000000e-01
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0.00000000000000e+00 0.00000000000000e+00 -8.57600000000000e-03 0.00000000000000e+00
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0.00000000000000e+00 -3.10530000000000e-02 0.00000000000000e+00 0.00000000000000e+00
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1.66510000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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5.09550000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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|
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|
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|
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|
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|
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0.00000000000000e+00 7.92067000000000e-01 6.98701000000000e-01 0.00000000000000e+00
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|
|
-8.19190000000000e-02 0.00000000000000e+00 0.00000000000000e+00 -4.40203000000000e-01
|
|
</coefficient>
|
|
</determinant>
|
|
<determinant id="downdet" size="4">
|
|
<occupation mode="ground"/>
|
|
<coefficient size="57" id="downdetC">
|
|
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|
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|
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0.00000000000000e+00 0.00000000000000e+00 -4.34400000000000e-03 2.50700000000000e-03
|
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|
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|
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0.00000000000000e+00 0.00000000000000e+00 6.88986000000000e-01 -1.00814500000000e+00
|
|
3.19159000000000e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -5.76603000000000e-01 0.00000000000000e+00
|
|
-1.15244000000000e-01 0.00000000000000e+00 8.88838000000000e-01 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -8.97819000000000e-01 -5.98021000000000e-01
|
|
3.12910000000000e-02 0.00000000000000e+00 2.42220000000000e-02 6.07794000000000e-01
|
|
0.00000000000000e+00 -1.33639000000000e-01 1.32892000000000e-01 -5.38360000000000e-02
|
|
3.41470000000000e-01 -2.87634000000000e-01 0.00000000000000e+00 0.00000000000000e+00
|
|
-4.72530000000000e-02 -8.97819000000000e-01 -5.98021000000000e-01 3.12910000000000e-02
|
|
0.00000000000000e+00 -2.42220000000000e-02 6.07794000000000e-01 0.00000000000000e+00
|
|
1.33639000000000e-01 1.32892000000000e-01 -5.38360000000000e-02 3.41470000000000e-01
|
|
-2.87634000000000e-01 0.00000000000000e+00 0.00000000000000e+00 4.72530000000000e-02
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
-8.23615000000000e-01 0.00000000000000e+00 0.00000000000000e+00 1.50321800000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 1.47420200000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 1.79192300000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 -1.14728600000000e+00
|
|
0.00000000000000e+00 -2.42607000000000e-01 0.00000000000000e+00 -3.68834000000000e-01
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
6.94326000000000e-01 0.00000000000000e+00 1.24006900000000e+00 1.12224200000000e+00
|
|
3.27480000000000e-02 0.00000000000000e+00 5.15451000000000e-01 -1.67010000000000e-01
|
|
0.00000000000000e+00 2.08533000000000e-01 -3.17276000000000e-01 1.41773000000000e-01
|
|
4.66690000000000e-02 -1.88442000000000e-01 0.00000000000000e+00 0.00000000000000e+00
|
|
1.34077000000000e-01 -1.24006900000000e+00 -1.12224200000000e+00 -3.27480000000000e-02
|
|
0.00000000000000e+00 5.15451000000000e-01 1.67010000000000e-01 0.00000000000000e+00
|
|
2.08533000000000e-01 3.17276000000000e-01 -1.41773000000000e-01 -4.66690000000000e-02
|
|
1.88442000000000e-01 0.00000000000000e+00 0.00000000000000e+00 1.34077000000000e-01
|
|
7.64267000000000e+00 -2.47300000000000e+00 -5.37014700000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 9.67830000000000e-02 0.00000000000000e+00 0.00000000000000e+00
|
|
-8.07915000000000e-01 0.00000000000000e+00 0.00000000000000e+00 1.22701900000000e+00
|
|
-2.97995000000000e-01 4.04843000000000e-01 -1.06847000000000e-01 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -2.43903000000000e-01 1.61955000000000e-01
|
|
8.19470000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -1.91512000000000e-01 0.00000000000000e+00
|
|
-1.79234000000000e-01 0.00000000000000e+00 4.36174000000000e-01 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -8.93427000000000e-01 6.57725000000000e-01
|
|
-2.77650000000000e-02 0.00000000000000e+00 -7.92067000000000e-01 6.98701000000000e-01
|
|
0.00000000000000e+00 2.83271000000000e-01 -1.16618000000000e-01 2.70226000000000e-01
|
|
-1.88307000000000e-01 -8.19190000000000e-02 0.00000000000000e+00 0.00000000000000e+00
|
|
4.40203000000000e-01 -8.93427000000000e-01 6.57725000000000e-01 -2.77650000000000e-02
|
|
0.00000000000000e+00 7.92067000000000e-01 6.98701000000000e-01 0.00000000000000e+00
|
|
-2.83271000000000e-01 -1.16618000000000e-01 2.70226000000000e-01 -1.88307000000000e-01
|
|
-8.19190000000000e-02 0.00000000000000e+00 0.00000000000000e+00 -4.40203000000000e-01
|
|
</coefficient>
|
|
</determinant>
|
|
</slaterdeterminant>
|
|
</determinantset>
|
|
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
|
|
<correlation rcut="10" size="10" speciesA="u" speciesB="u">
|
|
<coefficients id="uu" 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="10" 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">
|
|
<correlation rcut="10" size="10" cusp="0" elementType="O">
|
|
<coefficients id="eO" 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="10" size="10" cusp="0" elementType="H">
|
|
<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>
|
|
<jastrow name="J3" type="eeI" function="polynomial" source="ion0" print="yes">
|
|
<correlation ispecies="O" especies="u" isize="3" esize="3" rcut="10">
|
|
<coefficients id="uuO" type="Array" optimize="yes">
|
|
</coefficients>
|
|
</correlation>
|
|
<correlation ispecies="O" especies1="u" especies2="d" isize="3" esize="3" rcut="10">
|
|
<coefficients id="udO" type="Array" optimize="yes">
|
|
</coefficients>
|
|
</correlation>
|
|
<correlation ispecies="H" especies="u" isize="3" esize="3" rcut="10">
|
|
<coefficients id="uuH" type="Array" optimize="yes">
|
|
</coefficients>
|
|
</correlation>
|
|
<correlation ispecies="H" especies1="u" especies2="d" isize="3" esize="3" rcut="10">
|
|
<coefficients id="udH" type="Array" optimize="yes">
|
|
</coefficients>
|
|
</correlation>
|
|
</jastrow>
|
|
</wavefunction>
|
|
</qmcsystem>
|