mirror of https://github.com/QMCPACK/qmcpack.git
182 lines
7.5 KiB
XML
182 lines
7.5 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="C-graphite-S16-dmc" series="0">
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<parameter name="driver_version">legacy</parameter>
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</project>
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<random seed="11"/>
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<qmcsystem>
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<simulationcell>
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<parameter name="lattice">
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18.6039753 0 0
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-9.301987648 16.11151505 0
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0 0 12.67609406
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</parameter>
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<parameter name="bconds">p p p </parameter>
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<parameter name="LR_dim_cutoff">15</parameter>
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</simulationcell>
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<particleset name="ion0" size="64">
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<group name="C">
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<parameter name="charge">4.000000</parameter>
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<parameter name="valence">4.000000</parameter>
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<parameter name="atomicnumber">6.000000</parameter>
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</group>
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<attrib name="position" datatype="posArray" condition="1">
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0.0000 0.0000 0.0000
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0.0833 0.1667 0.0000
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0.0000 0.0000 0.5000
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0.1667 0.0833 0.5000
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0.0000 0.2500 0.0000
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0.0833 0.4167 0.0000
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0.0000 0.2500 0.5000
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0.1667 0.3333 0.5000
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0.0000 0.5000 0.0000
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0.0833 0.6667 0.0000
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0.0000 0.5000 0.5000
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0.1667 0.5833 0.5000
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0.0000 0.7500 0.0000
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0.0833 0.9167 0.0000
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0.0000 0.7500 0.5000
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0.1667 0.8333 0.5000
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0.2500 0.0000 0.0000
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0.3333 0.1667 0.0000
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0.2500 0.0000 0.5000
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0.4167 0.0833 0.5000
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0.2500 0.2500 0.0000
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0.3333 0.4167 0.0000
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0.2500 0.2500 0.5000
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0.4167 0.3333 0.5000
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0.2500 0.5000 0.0000
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0.3333 0.6667 0.0000
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0.2500 0.5000 0.5000
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0.4167 0.5833 0.5000
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0.2500 0.7500 0.0000
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0.3333 0.9167 0.0000
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0.2500 0.7500 0.5000
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0.4167 0.8333 0.5000
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0.5000 0.0000 0.0000
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0.5833 0.1667 0.0000
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0.5000 0.0000 0.5000
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0.6667 0.0833 0.5000
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0.5000 0.2500 0.0000
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0.5833 0.4167 0.0000
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0.5000 0.2500 0.5000
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0.6667 0.3333 0.5000
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0.5000 0.5000 0.0000
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0.5833 0.6667 0.0000
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0.5000 0.5000 0.5000
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0.6667 0.5833 0.5000
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0.5000 0.7500 0.0000
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0.5833 0.9167 0.0000
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0.5000 0.7500 0.5000
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0.6667 0.8333 0.5000
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0.7500 0.0000 0.0000
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0.8333 0.1667 0.0000
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0.7500 0.0000 0.5000
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0.9167 0.0833 0.5000
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0.7500 0.2500 0.0000
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0.8333 0.4167 0.0000
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0.7500 0.2500 0.5000
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0.9167 0.3333 0.5000
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0.7500 0.5000 0.0000
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0.8333 0.6667 0.0000
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0.7500 0.5000 0.5000
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0.9167 0.5833 0.5000
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0.7500 0.7500 0.0000
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0.8333 0.9167 0.0000
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0.7500 0.7500 0.5000
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0.9167 0.8333 0.5000
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</attrib>
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<attrib name="ionid" datatype="stringArray">
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C C C C C C C C
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C C C C C C C C
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C C C C C C C C
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C C C C C C C C
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C C C C C C C C
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C C C C C C C C
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C C C C C C C C
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C C C C C C C C
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</attrib>
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</particleset>
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<particleset name="e" random="yes" randomsrc="ion0">
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<group name="u" size="128">
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<parameter name="charge">-1</parameter>
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</group>
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<group name="d" size="128">
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<parameter name="charge">-1</parameter>
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</group>
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</particleset>
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<wavefunction name="psi0" target="e">
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<determinantset type="bspline" href="../lda.pwscf.h5" sort="1"
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tilematrix="4 0 0 0 4 0 0 0 1" twistnum="2" source="ion0"
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version="0.10" gpu="yes" LR_dim_cutoff="10" precision="single">
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<slaterdeterminant>
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<determinant id="updet" size="128">
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<occupation mode="ground" spindataset="0">
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</occupation>
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</determinant>
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<determinant id="downdet" size="128">
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<occupation mode="ground" spindataset="0">
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</occupation>
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</determinant>
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</slaterdeterminant>
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</determinantset>
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<jastrow name="J1" type="One-Body" function="Bspline" print="yes" source="ion0">
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<correlation elementType="C" cusp="0.0" rcut="6.338" size="10">
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<coefficients id="ce" type="Array"> -0.8269243054 -0.6979354501 -0.5859097154 -0.4357887352 -0.3021893751 -0.2006991622 -0.1254697295 -0.06755847334 -0.02921669005 -0.008280690139</coefficients>
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</correlation>
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</jastrow>
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<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
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<correlation speciesA="u" speciesB="u" size="10" rcut="6.338">
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<coefficients id="uu" type="Array"> 0.4711034598 0.3477682534 0.2444507503 0.167705049 0.1117919405 0.0732871982 0.04620784578 0.02729812651 0.01452638626 0.006319218188</coefficients>
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</correlation>
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<correlation speciesA="u" speciesB="d" size="10" rcut="6.338">
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<coefficients id="ud" type="Array"> 0.6714508243 0.443347866 0.2901393541 0.1889089821 0.1227261701 0.07930574137 0.04958333177 0.02924651889 0.01515786303 0.006069726798</coefficients>
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</correlation>
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</jastrow>
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</wavefunction>
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<hamiltonian name="h0" type="generic" target="e">
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<pairpot name="ElecElec" type="coulomb" source="e" target="e"/>
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<pairpot name="IonIon" type="coulomb" source="ion0" target="ion0"/>
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<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
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<pseudo elementType="C" href="../C.BFD.xml" format="xml"/>
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</pairpot>
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</hamiltonian>
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</qmcsystem>
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<init source="ion0"/>
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<qmc method="vmc" move="pbyp" gpu="yes">
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<estimator name="LocalEnergy" hdf5="no" />
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<parameter name="walkers"> 1 </parameter>
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<parameter name="warmupSteps"> 5 </parameter>
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<parameter name="substeps"> 5 </parameter>
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<parameter name="steps"> 16 </parameter>
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<parameter name="blocks"> 2 </parameter>
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<parameter name="timestep"> 1.0 </parameter>
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<parameter name="usedrift"> no </parameter>
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<parameter name="blocks_between_recompute"> 2 </parameter>
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</qmc>
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<qmc method="vmc" move="pbyp" gpu="yes">
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<estimator name="LocalEnergy" hdf5="no" />
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<parameter name="walkers"> 1 </parameter>
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<parameter name="warmupSteps"> 5 </parameter>
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<parameter name="substeps"> 5 </parameter>
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<parameter name="steps"> 16 </parameter>
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<parameter name="blocks"> 2 </parameter>
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<parameter name="timestep"> 1.0 </parameter>
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<parameter name="usedrift"> yes </parameter>
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<parameter name="blocks_between_recompute"> 2 </parameter>
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</qmc>
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<qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">
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<estimator name="LocalEnergy" hdf5="no" />
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<parameter name="walkers"> 1 </parameter>
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<!--parameter name="targetwalkers"> 32000 </parameter-->
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<!--parameter name="max_walkers"> 0 </parameter-->
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<parameter name="debug_disable_branching"> yes </parameter>
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<parameter name="warmupSteps"> 250 </parameter>
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<parameter name="timestep"> 0.001 </parameter>
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<parameter name="steps"> 80 </parameter>
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<parameter name="blocks"> 5 </parameter>
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<parameter name="nonlocalmoves"> yes </parameter>
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<parameter name="blocks_between_recompute"> 5 </parameter>
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</qmc>
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</simulation>
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