mirror of https://github.com/QMCPACK/qmcpack.git
72 lines
2.7 KiB
XML
72 lines
2.7 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="det_heg_short_SJB" series="0">
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<application name="qmcapp" class="serial">
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Sample qmc run for Slater-Jastrow-Backflow HEG.
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</application>
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<parameter name="driver_version">legacy</parameter>
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</project>
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<random seed="153"/>
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<include href="heg.ptcl.xml"/>
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<qmcsystem>
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<wavefunction name="psi0" target="e">
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<sposet_collection type="free">
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<sposet name="spo-ud" size="7"/>
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</sposet_collection>
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<determinantset>
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<slaterdeterminant>
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<determinant id="updet" sposet="spo-ud"/>
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<determinant id="dndet" sposet="spo-ud"/>
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</slaterdeterminant>
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<backflow optimize="yes">
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<transformation name="eeB" type="e-e" function="Bspline">
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<correlation cusp="0.0" speciesA="u" speciesB="u" size="2" type="shortrange" init="no">
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<coefficients id="eeuu" type="Array" optimize="yes"> 0.01062989927 0.06173674368 </coefficients>
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</correlation>
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<correlation cusp="0.0" speciesA="u" speciesB="d" size="2" type="shortrange" init="no">
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<coefficients id="eeud" type="Array" optimize="yes"> 0.5824836964 0.272210709 </coefficients>
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</correlation>
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</transformation>
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</backflow>
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</determinantset>
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<jastrow name="J2" type="Two-Body" function="Bspline" optimize="yes">
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<correlation speciesA="u" speciesB="u" size="2">
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<coefficients id="uu" type="Array" optimize="no"> 0.8539649773 0.5081210955</coefficients>
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</correlation>
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<correlation speciesA="u" speciesB="d" size="2">
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<coefficients id="ud" type="Array" optimize="no"> 1.668843146 0.6688577517</coefficients>
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</correlation>
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</jastrow>
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</wavefunction>
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</qmcsystem>
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<include href="heg.H.xml"/>
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<loop max="2">
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<qmc method="linear" move="pbyp" checkpoint="-1" gpu="yes">
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<parameter name="blocks"> 5 </parameter>
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<parameter name="warmupsteps"> 1 </parameter>
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<parameter name="stepsbetweensamples"> 1 </parameter>
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<parameter name="substeps"> 2 </parameter>
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<parameter name="timestep"> 1.0 </parameter>
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<parameter name="walkers"> 1 </parameter>
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<parameter name="samples"> 5 </parameter>
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<parameter name="minwalkers"> 1e-3 </parameter>
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<parameter name="useDrift"> no </parameter>
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="MinMethod">OneShiftOnly</parameter>
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</qmc>
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</loop>
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<qmc method="vmc" move="pbyp">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="walkers" > 1 </parameter>
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<parameter name="blocks" > 3 </parameter>
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<parameter name="steps" > 3 </parameter>
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<parameter name="subSteps" > 2 </parameter>
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<parameter name="timestep" > 0.3 </parameter>
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<parameter name="warmupSteps" > 3 </parameter>
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</qmc>
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</simulation>
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