mirror of https://github.com/QMCPACK/qmcpack.git
21 lines
1.0 KiB
XML
21 lines
1.0 KiB
XML
<?xml version="1.0"?>
|
|
<simulation>
|
|
<project id="qmc-ref" series="0"/>
|
|
<include href="../LiH.structure.xml"/>
|
|
<include href="../LiH.wfnoj.xml"/>
|
|
<hamiltonian name="h0" type="generic" target="e">
|
|
<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
|
|
<pairpot name="IonIon" type="coulomb" source="ion0" target="ion0"/>
|
|
<pairpot name="IonElec" type="coulomb" source="ion0" target="e"/>
|
|
</hamiltonian>
|
|
<qmc method="vmc" move="pbyp">
|
|
<parameter name="walkers" > 1 </parameter>
|
|
<parameter name="blocks" > 200 </parameter>
|
|
<parameter name="steps" > 30000 </parameter>
|
|
<parameter name="subSteps" > 3 </parameter>
|
|
<parameter name="timestep" > 0.1 </parameter>
|
|
<parameter name="warmupSteps" > 50 </parameter>
|
|
<parameter name="samples" > 160000 </parameter>
|
|
</qmc>
|
|
</simulation>
|