mirror of https://github.com/QMCPACK/qmcpack.git
68 lines
3.1 KiB
XML
68 lines
3.1 KiB
XML
<?xml version="1.0"?>
|
|
<simulation>
|
|
|
|
<!-- all output files will be prefixed by "O.q0.opt" -->
|
|
<project id="O.q0.opt" series="12">
|
|
<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
|
|
<host>Q02-I3-J04.vesta.itd</host><date>Mon Jun 6 19:38:30 2016
|
|
</date><user>krogel</user></project>
|
|
|
|
|
|
<!-- include simulationcell and particle information from pw2qmcpqack -->
|
|
<include href="O.q0.ptcl.xml"/>
|
|
|
|
|
|
<!-- include wavefunction information from pw2qmcpqack -->
|
|
<include href="O.q0.wfs.xml"/>
|
|
|
|
|
|
<!-- many body Hamiltonian (kinetic energy is implicit) -->
|
|
<hamiltonian name="h0" type="generic" target="e">
|
|
|
|
<!-- electron-electron Coulomb interaction-->
|
|
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
|
|
|
|
<!-- ion-ion Coulomb interaction (irrelevant for a single atom, of course) -->
|
|
<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
|
|
|
|
<!-- electron-ion interactions (pseudopotentials) -->
|
|
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
|
|
<!-- O pseudopotential read from "O.BFD.xml" -->
|
|
<pseudo elementType="O" href="O.BFD.xml"/>
|
|
</pairpot>
|
|
</hamiltonian><mcwalkerset fileroot="O.q0.opt.s011" node="-1" nprocs="32" version="1 0" collected="yes"/>
|
|
|
|
|
|
<!-- QMC run parameters below -->
|
|
|
|
<!-- linear optimization method -->
|
|
<!-- fill in MAX, ECOST, UVCOST, RVCOST, TS, SAMPLES -->
|
|
<!-- samples MUST be a multiple of # threads (512 on Vesta) -->
|
|
<loop max="12"> <!-- regenerate Monte Carlo samples and optimize MAX times -->
|
|
<qmc method="linear" move="pbyp" checkpoint="-1">
|
|
<cost name="energy"> 0.0 </cost>
|
|
<cost name="unreweightedvariance"> 1.0 </cost>
|
|
<cost name="reweightedvariance"> 0.0 </cost>
|
|
<parameter name="timestep"> 0.3 </parameter>
|
|
<parameter name="samples"> 51200 </parameter>
|
|
<parameter name="warmupSteps"> 50 </parameter>
|
|
<parameter name="blocks"> 200 </parameter>
|
|
<parameter name="subSteps"> 1 </parameter>
|
|
<parameter name="nonlocalpp"> yes </parameter>
|
|
<parameter name="useBuffer"> yes </parameter>
|
|
<parameter name="walkers"> 1 </parameter>
|
|
<parameter name="minwalkers"> 0.5 </parameter>
|
|
<parameter name="maxWeight"> 1000000000.0 </parameter>
|
|
<parameter name="useDrift"> no </parameter>
|
|
<parameter name="MinMethod"> quartic </parameter>
|
|
<parameter name="beta"> 0.025 </parameter>
|
|
<parameter name="exp0"> -16 </parameter>
|
|
<parameter name="bigchange"> 15.0 </parameter>
|
|
<parameter name="alloweddifference"> 0.0001 </parameter>
|
|
<parameter name="stepsize"> 0.2 </parameter>
|
|
<parameter name="stabilizerscale"> 1.0 </parameter>
|
|
<parameter name="nstabilizers"> 3 </parameter>
|
|
</qmc>
|
|
</loop>
|
|
</simulation>
|