mirror of https://github.com/QMCPACK/qmcpack.git
34 lines
1.7 KiB
XML
34 lines
1.7 KiB
XML
<?xml version="1.0"?>
|
|
<qmcsystem>
|
|
<wavefunction name="psi0" target="e">
|
|
<!-- Uncomment this out to use plane-wave basis functions
|
|
<determinantset type="PW" href="O.q0.pwscf.h5" version="1.10">
|
|
-->
|
|
<determinantset type="bspline" href="O.q0.pwscf.h5" sort="1" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" version="0.10">
|
|
<slaterdeterminant>
|
|
<determinant id="updet" size="4">
|
|
<occupation mode="ground" spindataset="0">
|
|
</occupation>
|
|
</determinant>
|
|
<determinant id="downdet" size="2" ref="updet">
|
|
<occupation mode="ground" spindataset="1">
|
|
</occupation>
|
|
</determinant>
|
|
</slaterdeterminant>
|
|
</determinantset>
|
|
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
|
|
<correlation speciesA="u" speciesB="u" size="8" rcut="10.0">
|
|
<coefficients id="uu" type="Array"> 0.3829785988 0.1845695034 0.1006676769 0.07855715681 0.06858542506 0.06726900786 0.1008425466 0.06138194594</coefficients>
|
|
</correlation>
|
|
<correlation speciesA="u" speciesB="d" size="8" rcut="10.0">
|
|
<coefficients id="ud" type="Array"> 0.3111853347 0.04508824531 -0.02830771784 -0.0480610764 -0.05313341612 -0.05026833079 -0.03500461128 -0.09192304587</coefficients>
|
|
</correlation>
|
|
</jastrow>
|
|
<jastrow name="J1" type="One-Body" function="Bspline" source="ion0" print="yes">
|
|
<correlation elementType="O" size="8" rcut="5.0">
|
|
<coefficients id="eO" type="Array"> -0.7281092089 -0.6268307838 -0.4514360129 -0.2812368515 -0.1608755093 -0.0812206944 -0.0367276261 -0.005956875761</coefficients>
|
|
</correlation>
|
|
</jastrow>
|
|
</wavefunction>
|
|
</qmcsystem>
|