mirror of https://github.com/QMCPACK/qmcpack.git
116 lines
5.7 KiB
XML
116 lines
5.7 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="C18" 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="18">
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<group name="C">
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<parameter name="charge">4</parameter>
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<parameter name="valence">4</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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6.8753562476e+00 0.0000000000e+00 9.4486306228e+00
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6.4607215083e+00 2.3515103920e+00 9.4486306228e+00
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5.2668283621e+00 4.4193939105e+00 9.4486306228e+00
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3.4376779503e+00 5.9542332707e+00 9.4486306228e+00
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1.1938928201e+00 6.7709041838e+00 9.4486306228e+00
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-1.1938934121e+00 6.7709040794e+00 9.4486306228e+00
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-3.4376784708e+00 5.9542329701e+00 9.4486306228e+00
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-5.2668287484e+00 4.4193934500e+00 9.4486306228e+00
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-6.4607217139e+00 2.3515098272e+00 9.4486306228e+00
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-6.8753562476e+00 -6.0106275668e-07 9.4486306228e+00
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-6.4607213027e+00 -2.3515109568e+00 9.4486306228e+00
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-5.2668279757e+00 -4.4193943709e+00 9.4486306228e+00
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-3.4376774298e+00 -5.9542335712e+00 9.4486306228e+00
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-1.1938922282e+00 -6.7709042881e+00 9.4486306228e+00
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1.1938940040e+00 -6.7709039750e+00 9.4486306228e+00
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3.4376789914e+00 -5.9542326696e+00 9.4486306228e+00
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5.2668291348e+00 -4.4193929896e+00 9.4486306228e+00
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6.4607219195e+00 -2.3515092624e+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
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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="36">
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<parameter name="charge">-1</parameter>
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</group>
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<group name="d" size="36">
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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" href="../C18-e72-pp.h5">
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<slaterdeterminant>
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<determinant id="updet" size="36">
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<occupation mode="ground"/>
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<coefficient size="252" spindataset="0"/>
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</determinant>
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<determinant id="downdet" size="36">
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<occupation mode="ground"/>
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<coefficient size="252" 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"> 0.6354264878 0.4497133728 0.3139183069 0.2213668721 0.1579855867 0.1113477861 0.07546900916 0.04859140439 0.02614806563 0.01150971955</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"> 0.8284870823 0.5066981331 0.3278294347 0.2237447331 0.1573298058 0.111942866 0.07648789778 0.04882038263 0.02573673378 0.01145567607</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"> -1.654917132 -1.430790625 -1.068599308 -0.8566838868 -0.7205493167 -0.5037947218 -0.3413571307 -0.2198973186 -0.07390360812 0.007486731605</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="PseudoPot" type="pseudo" source="ion0" wavefunction="psi0" format="xml">
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<pseudo elementType="C" href="../C.BFD.xml"/>
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</pairpot>
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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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