mirror of https://github.com/QMCPACK/qmcpack.git
69 lines
3.4 KiB
XML
69 lines
3.4 KiB
XML
<?xml version="1.0"?>
|
|
<simulation>
|
|
<project id="O.q1.dmc" series="0">
|
|
<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
|
|
</project>
|
|
|
|
<include href="O.q1.ptcl.xml"/>
|
|
|
|
<!-- OPT_XML is from optimization, e.g. O.q0.opt.s008.opt.xml -->
|
|
<include href="O.q1.opt.s010.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" > 30 </parameter>
|
|
<parameter name="blocks" > 20 </parameter>
|
|
<parameter name="steps" > 10 </parameter>
|
|
<parameter name="timestep" > 0.3 </parameter>
|
|
<parameter name="samples" > 2048 </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" > 100 </parameter>
|
|
<parameter name="blocks" > 400 </parameter>
|
|
<parameter name="steps" > 4 </parameter>
|
|
<parameter name="timestep" > 0.04 </parameter>
|
|
<parameter name="nonlocalmoves" > yes </parameter>
|
|
</qmc>
|
|
<qmc method="dmc" move="pbyp">
|
|
<parameter name="warmupSteps" > 40 </parameter>
|
|
<parameter name="blocks" > 400 </parameter>
|
|
<parameter name="steps" > 8 </parameter>
|
|
<parameter name="timestep" > 0.02 </parameter>
|
|
<parameter name="nonlocalmoves" > yes </parameter>
|
|
</qmc>
|
|
<qmc method="dmc" move="pbyp">
|
|
<parameter name="warmupSteps" > 80 </parameter>
|
|
<parameter name="blocks" > 400 </parameter>
|
|
<parameter name="steps" > 16 </parameter>
|
|
<parameter name="timestep" > 0.01 </parameter>
|
|
<parameter name="nonlocalmoves" > yes </parameter>
|
|
</qmc>
|
|
<qmc method="dmc" move="pbyp">
|
|
<parameter name="warmupSteps" > 160 </parameter>
|
|
<parameter name="blocks" > 400 </parameter>
|
|
<parameter name="steps" > 32 </parameter>
|
|
<parameter name="timestep" > 0.005 </parameter>
|
|
<parameter name="nonlocalmoves" > yes </parameter>
|
|
</qmc>
|
|
<qmc method="dmc" move="pbyp">
|
|
<parameter name="warmupSteps" > 320 </parameter>
|
|
<parameter name="blocks" > 400 </parameter>
|
|
<parameter name="steps" > 64 </parameter>
|
|
<parameter name="timestep" > 0.0025 </parameter>
|
|
<parameter name="nonlocalmoves" > yes </parameter>
|
|
</qmc>
|
|
</simulation>
|