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qmcpack/tests/converter/test_Be_ccd/gold.wfnoj.xml

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<?xml version="1.0"?>
<qmcsystem>
<wavefunction name="psi0" target="e">
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes">
<basisset name="LCAOBSet">
<atomicBasisSet name="Gaussian" angular="cartesian" type="Gaussian" elementType="Be" normalized="no">
<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
<basisGroup rid="Be00" n="0" l="0" type="Gaussian">
<radfunc exponent="2.940000000000e+03" contraction="6.795572860000e-04"/>
<radfunc exponent="4.412000000000e+02" contraction="5.232591106000e-03"/>
<radfunc exponent="1.005000000000e+02" contraction="2.658867818200e-02"/>
<radfunc exponent="2.843000000000e+01" contraction="9.992789962600e-02"/>
<radfunc exponent="9.169000000000e+00" contraction="2.695264106990e-01"/>
<radfunc exponent="3.196000000000e+00" contraction="4.511750714190e-01"/>
<radfunc exponent="1.159000000000e+00" contraction="2.948818922760e-01"/>
<radfunc exponent="1.811000000000e-01" contraction="1.257880524200e-02"/>
</basisGroup>
<basisGroup rid="Be10" n="1" l="0" type="Gaussian">
<radfunc exponent="2.940000000000e+03" contraction="-2.515136020000e-04"/>
<radfunc exponent="4.412000000000e+02" contraction="-1.975301949000e-03"/>
<radfunc exponent="1.005000000000e+02" contraction="-9.878554573000e-03"/>
<radfunc exponent="2.843000000000e+01" contraction="-3.949377003300e-02"/>
<radfunc exponent="9.169000000000e+00" contraction="-1.089483311250e-01"/>
<radfunc exponent="3.196000000000e+00" contraction="-2.468575333780e-01"/>
<radfunc exponent="1.159000000000e+00" contraction="-2.728513619300e-01"/>
<radfunc exponent="1.811000000000e-01" contraction="1.085326179920e+00"/>
</basisGroup>
<basisGroup rid="Be20" n="2" l="0" type="Gaussian">
<radfunc exponent="5.890000000000e-02" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="Be31" n="3" l="1" type="Gaussian">
<radfunc exponent="3.619000000000e+00" contraction="4.556067899600e-02"/>
<radfunc exponent="7.110000000000e-01" contraction="2.650676513400e-01"/>
<radfunc exponent="1.951000000000e-01" contraction="8.035964108390e-01"/>
</basisGroup>
<basisGroup rid="Be41" n="4" l="1" type="Gaussian">
<radfunc exponent="6.018000000000e-02" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="Be52" n="5" l="2" type="Gaussian">
<radfunc exponent="2.354000000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
</atomicBasisSet>
</basisset>
<slaterdeterminant>
<determinant id="updet" size="2">
<occupation mode="ground"/>
<coefficient size="14" id="updetC">
1.00065100000000e+00 0.00000000000000e+00 -3.75600000000000e-03 -0.00000000000000e+00
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 1.00000000000000e-06
4.89040000000000e-01 5.80116000000000e-01 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
-0.00000000000000e+00 2.99588000000000e-01 -0.00000000000000e+00 -0.00000000000000e+00
7.93317000000000e-01 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
-0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 2.99588000000000e-01 0.00000000000000e+00 0.00000000000000e+00
7.93317000000000e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 2.99588000000000e-01 0.00000000000000e+00 0.00000000000000e+00
7.93317000000000e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 6.22748000000000e-01
1.67796900000000e+00 -1.63955700000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 1.20284600000000e+00
-0.00000000000000e+00 -0.00000000000000e+00 -9.52491000000000e-01 -0.00000000000000e+00
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
1.20284600000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -9.52491000000000e-01
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
1.20284600000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -9.52491000000000e-01
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
1.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
1.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 1.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 -5.00000000000000e-01 -5.00000000000000e-01 1.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
8.66025000000000e-01 -8.66025000000000e-01 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00
</coefficient>
</determinant>
<determinant id="downdet" size="2">
<occupation mode="ground"/>
<coefficient size="14" id="downdetC">
1.00065100000000e+00 0.00000000000000e+00 -3.75600000000000e-03 -0.00000000000000e+00
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 1.00000000000000e-06
4.89040000000000e-01 5.80116000000000e-01 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
-0.00000000000000e+00 2.99588000000000e-01 -0.00000000000000e+00 -0.00000000000000e+00
7.93317000000000e-01 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
-0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 2.99588000000000e-01 0.00000000000000e+00 0.00000000000000e+00
7.93317000000000e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 2.99588000000000e-01 0.00000000000000e+00 0.00000000000000e+00
7.93317000000000e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 6.22748000000000e-01
1.67796900000000e+00 -1.63955700000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 1.20284600000000e+00
-0.00000000000000e+00 -0.00000000000000e+00 -9.52491000000000e-01 -0.00000000000000e+00
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
1.20284600000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -9.52491000000000e-01
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
1.20284600000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -9.52491000000000e-01
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
1.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
1.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 1.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 -5.00000000000000e-01 -5.00000000000000e-01 1.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
8.66025000000000e-01 -8.66025000000000e-01 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00
</coefficient>
</determinant>
</slaterdeterminant>
</determinantset>
</wavefunction>
</qmcsystem>
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