mirror of https://github.com/QMCPACK/qmcpack.git
23 lines
859 B
XML
23 lines
859 B
XML
<?xml version="1.0"?>
|
|
<qmcsystem>
|
|
<wavefunction name="psi0" target="e">
|
|
<sposet_collection type="free">
|
|
<sposet name="spo-ud" size="7"/>
|
|
</sposet_collection>
|
|
<determinantset>
|
|
<slaterdeterminant>
|
|
<determinant id="updet" sposet="spo-ud"/>
|
|
<determinant id="dndet" sposet="spo-ud"/>
|
|
</slaterdeterminant>
|
|
</determinantset>
|
|
<jastrow name="J2" type="Two-Body" function="Bspline" optimize="yes">
|
|
<correlation speciesA="u" speciesB="u" size="5">
|
|
<coefficients id="uu" type="Array" optimize="yes"> 1.082858193 0.6653279375 0.4358910287 0.2243616172 0.1102948764</coefficients>
|
|
</correlation>
|
|
<correlation speciesA="u" speciesB="d" size="5">
|
|
<coefficients id="ud" type="Array" optimize="yes"> 1.696171854 1.047722154 0.6275148566 0.3175982878 0.1446706214</coefficients>
|
|
</correlation>
|
|
</jastrow>
|
|
</wavefunction>
|
|
</qmcsystem>
|