mirror of https://github.com/QMCPACK/qmcpack.git
62 lines
2.9 KiB
XML
62 lines
2.9 KiB
XML
<?xml version="1.0"?>
|
|
<simulation>
|
|
<project id="myproject" series="0"/>
|
|
<randmo seed="-1"/> <!-- time-based parallel random seeds -->
|
|
<include href="ptcl.xml"/> <!-- define particlesets: ions and e -->
|
|
<include href="wfs.xml"/> <!-- define trial wavefunction -->
|
|
<include href="ham.xml"/> <!-- define hamiltonian -->
|
|
<loop max="4">
|
|
<qmc method="linear" move="pbyp" checkpoint="-1" gpu="no">
|
|
<estimator name="LocalEnergy" hdf5="no"/>
|
|
<parameter name="blocks"> 5 </parameter>
|
|
<parameter name="warmupsteps"> 10 </parameter>
|
|
<parameter name="stepsbetweensamples"> 10 </parameter>
|
|
<parameter name="timestep"> 2.00 </parameter>
|
|
<parameter name="samples"> 24000 </parameter>
|
|
<parameter name="minwalkers"> 0.5 </parameter>
|
|
<parameter name="maxWeight"> 1e9 </parameter>
|
|
<parameter name="useDrift"> yes </parameter>
|
|
<cost name="energy"> 0.95 </cost>
|
|
<cost name="unreweightedvariance"> 0.0 </cost>
|
|
<cost name="reweightedvariance"> 0.05 </cost>
|
|
<parameter name="MinMethod">rescale</parameter>
|
|
<parameter name="GEVMethod">mixed</parameter>
|
|
<parameter name="beta"> 0.05 </parameter>
|
|
<parameter name="exp0"> -6 </parameter>
|
|
<parameter name="bigchange">1.1</parameter>
|
|
<parameter name="alloweddifference"> 1.0e-8 </parameter>
|
|
<parameter name="stepsize">5.0e-1</parameter>
|
|
<parameter name="stabilizerscale"> 0.5 </parameter>
|
|
<parameter name="nstabilizers"> 10 </parameter>
|
|
<parameter name="max_its"> 1 </parameter>
|
|
<parameter name="cgsteps"> 3 </parameter>
|
|
<parameter name="eigcg"> 1 </parameter>
|
|
</qmc>
|
|
</loop>
|
|
<qmc method="vmc" multiple="no" warp="no" checkpoint="100" move="pbyp" gpu="yes">
|
|
<estimator name="LocalEnergy" hdf5="no"/>
|
|
<parameter name="useDrift">yes</parameter>
|
|
<parameter name="blocks">100</parameter>
|
|
<parameter name="steps">10</parameter>
|
|
<parameter name="samples">8000</parameter>
|
|
<parameter name="warmupsteps">10</parameter>
|
|
<parameter name="timestep">2.0</parameter>
|
|
</qmc>
|
|
<qmc method="dmc" multiple="no" warp="no" checkpoint="100" move="pbyp">
|
|
<estimator name="LocalEnergy" hdf5="no"/>
|
|
<parameter name="nonlocalmoves"> yes </parameter>
|
|
<parameter name="blocks">2</parameter>
|
|
<parameter name="steps">25</parameter>
|
|
<parameter name="warmupsteps">25</parameter>
|
|
<parameter name="timestep">5.e-2</parameter>
|
|
</qmc>
|
|
<qmc method="dmc" multiple="no" warp="no" checkpoint="100" move="pbyp" gpu="yes">
|
|
<estimator name="LocalEnergy" hdf5="no"/>
|
|
<parameter name="nonlocalmoves"> yes </parameter>
|
|
<parameter name="warmupsteps">100</parameter>
|
|
<parameter name="blocks">1000</parameter>
|
|
<parameter name="steps">10</parameter>
|
|
<parameter name="timestep">0.02</parameter>
|
|
</qmc>
|
|
</simulation>
|