mirror of https://github.com/QMCPACK/qmcpack.git
120 lines
6.1 KiB
XML
120 lines
6.1 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="C24" series="0">
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<parameter name="driver_version">legacy</parameter>
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</project>
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<qmcsystem>
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<particleset name="ion0" size="24">
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<group name="C">
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<parameter name="charge">6</parameter>
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<parameter name="valence">6</parameter>
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<parameter name="atomicnumber">6</parameter>
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</group>
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<attrib name="position" datatype="posArray">
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9.1671416635e+00 0.0000000000e+00 9.4486306228e+00
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8.8791390122e+00 2.2797755767e+00 9.4486306228e+00
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7.9389774939e+00 4.5835709474e+00 9.4486306228e+00
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6.5496720665e+00 6.4139131659e+00 9.4486306228e+00
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4.5835706004e+00 7.9389776942e+00 9.4486306228e+00
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2.4652256845e+00 8.8294478085e+00 9.4486306228e+00
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-4.0070850853e-07 9.1671416635e+00 9.4486306228e+00
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-2.2797759648e+00 8.8791389126e+00 9.4486306228e+00
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-4.5835712944e+00 7.9389772935e+00 9.4486306228e+00
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-6.4139134522e+00 6.5496717862e+00 9.4486306228e+00
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-7.9389778946e+00 4.5835702534e+00 9.4486306228e+00
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-8.8294479163e+00 2.4652252985e+00 9.4486306228e+00
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-9.1671416635e+00 -8.0141701705e-07 9.4486306228e+00
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-8.8791388129e+00 -2.2797763529e+00 9.4486306228e+00
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-7.9389770932e+00 -4.5835716415e+00 9.4486306228e+00
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-6.5496715058e+00 -6.4139137385e+00 9.4486306228e+00
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-4.5835699063e+00 -7.9389780949e+00 9.4486306228e+00
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-2.4652249126e+00 -8.8294480240e+00 9.4486306228e+00
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1.2021255215e-06 -9.1671416635e+00 9.4486306228e+00
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2.2797767410e+00 -8.8791387133e+00 9.4486306228e+00
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4.5835719885e+00 -7.9389768928e+00 9.4486306228e+00
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6.4139140248e+00 -6.5496712254e+00 9.4486306228e+00
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7.9389782953e+00 -4.5835695593e+00 9.4486306228e+00
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8.8294481318e+00 -2.4652245266e+00 9.4486306228e+00
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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 C C C C C C C C 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="72">
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<parameter name="charge">-1</parameter>
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</group>
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<group name="d" size="72">
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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="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" cuspCorrection="yes" href="../C24-e144-ae.h5">
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<slaterdeterminant>
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<determinant id="updet" size="72" cuspInfo="./CuspCorrection/updet.cuspInfo.xml">
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<occupation mode="ground"/>
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<coefficient size="360" spindataset="0"/>
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</determinant>
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<determinant id="downdet" size="72" cuspInfo="./CuspCorrection/downdet.cuspInfo.xml">
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<occupation mode="ground"/>
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<coefficient size="360" spindataset="0"/>
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</determinant>
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</slaterdeterminant>
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</determinantset>
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<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
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<correlation rcut="10" size="10" speciesA="u" speciesB="u">
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<coefficients id="uu" type="Array"> 0.4103094719 0.2771774807 0.1961773827 0.1327445914 0.09375979002 0.06271854005 0.04034108904 0.02456885632 0.01280178988 0.005626926296</coefficients>
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</correlation>
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<correlation rcut="10" size="10" speciesA="u" speciesB="d">
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<coefficients id="ud" type="Array"> 0.4991844671 0.3453495303 0.2172965504 0.1505741111 0.1034268544 0.07271916041 0.04820047907 0.03004235893 0.01585674072 0.005627796809</coefficients>
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</correlation>
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</jastrow>
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<jastrow name="J1" type="One-Body" function="Bspline" source="ion0" print="yes">
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<correlation rcut="10" size="10" cusp="0" elementType="C">
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<coefficients id="eC" type="Array"> -2.036656253 -1.537965558 -1.087227635 -0.8505923264 -0.6530220468 -0.4106669391 -0.2959576478 -0.2057724551 -0.05640416914 0.004071735262</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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<hamiltonian name="h0" type="generic" target="e">
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<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
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<pairpot name="IonIon" type="coulomb" source="ion0" target="ion0"/>
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<pairpot name="IonElec" type="coulomb" source="ion0" target="e"/>
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</hamiltonian>
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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"> 1 </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"> 1 </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"> 5 </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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