mirror of https://github.com/QMCPACK/qmcpack.git
108 lines
5.4 KiB
XML
108 lines
5.4 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="C12" 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="12">
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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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4.5835708317e+00 0.0000000000e+00 9.4486306228e+00
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4.0166136633e+00 2.2081522251e+00 9.4486306228e+00
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2.2917853002e+00 3.9694888471e+00 9.4486306228e+00
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9.5990775753e-02 4.5825655850e+00 9.4486306228e+00
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-2.2917856472e+00 3.9694886468e+00 9.4486306228e+00
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-3.9206228924e+00 2.3744131286e+00 9.4486306228e+00
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-4.5835708317e+00 -4.0070850853e-07 9.4486306228e+00
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-4.0166134703e+00 -2.2081525763e+00 9.4486306228e+00
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-2.2917849532e+00 -3.9694890475e+00 9.4486306228e+00
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-9.5990375133e-02 -4.5825655934e+00 9.4486306228e+00
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2.2917859942e+00 -3.9694884464e+00 9.4486306228e+00
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3.9206231000e+00 -2.3744127858e+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
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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" cuspCorrection="yes" href="../C12-e72-ae.h5">
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<slaterdeterminant>
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<determinant id="updet" size="36" cuspInfo="./CuspCorrection/updet.cuspInfo.xml">
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<occupation mode="ground"/>
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<coefficient size="180" spindataset="0"/>
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</determinant>
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<determinant id="downdet" size="36" cuspInfo="./CuspCorrection/downdet.cuspInfo.xml">
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<occupation mode="ground"/>
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<coefficient size="180" 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"> 0.4085071963 0.2740130619 0.1941736331 0.1304581869 0.09090591578 0.06078125922 0.03956833073 0.02597791748 0.01340058858 0.006858477147</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"> 0.4877561813 0.3341642113 0.206839641 0.1395682349 0.09225555039 0.06219031309 0.0394842838 0.02403977486 0.01185829091 0.004643710782</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"> -1.968228419 -1.477380565 -1.031967318 -0.7713319445 -0.5981494681 -0.3532370046 -0.2082430821 -0.1522229062 -0.08784575904 -0.0377950053</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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