mirror of https://github.com/QMCPACK/qmcpack.git
42 lines
1.9 KiB
XML
42 lines
1.9 KiB
XML
<?xml version="1.0"?>
|
|
<simulation>
|
|
<project id="O.q0.dmc" series="0">
|
|
<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
|
|
<parameter name="driver_version">legacy</parameter>
|
|
</project>
|
|
|
|
<include href="O.q0.ptcl.xml"/>
|
|
|
|
<!-- OPT_XML is from optimization, e.g. O.q0.opt.s008.opt.xml -->
|
|
<include href="OPT_XML"/>
|
|
|
|
<hamiltonian name="h0" type="generic" target="e">
|
|
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
|
|
<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
|
|
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
|
|
<pseudo elementType="O" href="O.BFD.xml"/>
|
|
</pairpot>
|
|
</hamiltonian>
|
|
|
|
<!-- fill in VWARMUP, VBLOCKS, VSTEPS, VTIMESTEP, DWALKERS -->
|
|
<qmc method="vmc" move="pbyp">
|
|
<parameter name="walkers" > 1 </parameter>
|
|
<parameter name="warmupSteps" > VWARMUP </parameter>
|
|
<parameter name="blocks" > VBLOCKS </parameter>
|
|
<parameter name="steps" > VSTEPS </parameter>
|
|
<parameter name="timestep" > VTIMESTEP </parameter>
|
|
<parameter name="samples" > DWALKERS </parameter>
|
|
</qmc>
|
|
|
|
<!-- fill in DWARMUP, DBLOCKS, DSTEPS, DTIMESTEP -->
|
|
<!-- make multiple copies w/ different timesteps (largest first) -->
|
|
<!-- (blocks*steps*timestep = const1, warmup*timestep = const2) -->
|
|
<qmc method="dmc" move="pbyp">
|
|
<parameter name="warmupSteps" > DWARMUP </parameter>
|
|
<parameter name="blocks" > DBLOCKS </parameter>
|
|
<parameter name="steps" > DSTEPS </parameter>
|
|
<parameter name="timestep" > DTIMESTEP </parameter>
|
|
<parameter name="nonlocalmoves" > yes </parameter>
|
|
</qmc>
|
|
</simulation>
|