mirror of https://github.com/QMCPACK/qmcpack.git
104 lines
5.0 KiB
XML
104 lines
5.0 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="det_dmc_std_diff" series="0">
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<application name="qmcpack" role="molecu" class="serial" version="1.0"/>
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<parameter name="driver_version">legacy</parameter>
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</project>
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<random seed="71"/>
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<qmcsystem>
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<simulationcell>
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<parameter name="bconds">
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n n n
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</parameter>
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</simulationcell>
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<particleset name="e" random="yes" randomsrc="ion0">
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<group name="u" size="10" mass="1.0">
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<parameter name="charge" > -1 </parameter>
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<parameter name="mass" > 1.0 </parameter>
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</group>
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<group name="d" size="7" mass="1.0">
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<parameter name="charge" > -1 </parameter>
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<parameter name="mass" > 1.0 </parameter>
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</group>
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</particleset>
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<particleset name="ion0">
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<group name="Co" size="1" mass="107428.28707295278">
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<parameter name="charge" > 17 </parameter>
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<parameter name="valence" > 17 </parameter>
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<parameter name="atomicnumber" > 27 </parameter>
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<parameter name="mass" > 107428.28707295278 </parameter>
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<attrib name="position" datatype="posArray" condition="0">
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0.00000000 0.00000000 0.00000000
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</attrib>
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</group>
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</particleset>
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<wavefunction name="psi0" target="e">
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<sposet_collection type="MolecularOrbital" href="c4q.orbs.h5" source="ion0" transform="yes" name="LCAOBSet">
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<sposet name="spo-up" size="10">
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<occupation mode="ground"/>
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<coefficient size="171" spindataset="0"/>
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</sposet>
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<sposet name="spo-dn" size="7">
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<occupation mode="ground"/>
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<coefficient size="171" spindataset="0"/>
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</sposet>
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</sposet_collection>
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<determinantset>
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<slaterdeterminant>
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<determinant sposet="spo-up"/>
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<determinant sposet="spo-dn"/>
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</slaterdeterminant>
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</determinantset>
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<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
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<correlation elementType="Co" size="10" rcut="5.0" cusp="0.0">
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<coefficients id="eCo" type="Array">
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-2.526285068 -2.279114392 -1.734806051 -1.189291647 -0.7081310518 -0.325710696
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-0.05531464506 0.1057692042 0.1419117667 0.1055713793
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</coefficients>
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</correlation>
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</jastrow>
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<jastrow type="Two-Body" name="J2" function="bspline" print="yes">
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<correlation speciesA="u" speciesB="u" size="20" rcut="10.0">
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<coefficients id="uu" type="Array">
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0.2870817835 0.1347874712 0.05634577144 0.007477800235 -0.02526509939 -0.0455290987
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-0.05474270522 -0.05650066242 -0.04888949295 -0.03354851529 -0.01613745484
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-0.009905934708 -0.007567307888 0.005107573303 0.0193512664 0.04026665082
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0.04029913781 0.02831935456 -0.02420695946 -0.0138739343
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</coefficients>
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</correlation>
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<correlation speciesA="u" speciesB="d" size="20" rcut="10.0">
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<coefficients id="ud" type="Array">
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0.4545577081 0.2333150753 0.1422781264 0.0859389092 0.04757497004 0.01806140447
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-0.002498126822 -0.01513303818 -0.01824757463 -0.01122931855 -0.004757702184
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-0.004369269344 -0.01033736381 -0.01776933087 -0.01787104415 -0.03475249093
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-0.03160457725 -0.04527675528 -0.01946154364 -0.008591166054
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</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 type="coulomb" name="ElecElec" source="e" target="e"/>
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<pairpot type="coulomb" name="IonIon" 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="Co" href="Co.L2_test.xml"/>
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</pairpot>
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</hamiltonian>
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</qmcsystem>
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<qmc method="vmc" move="pbyp">
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<parameter name="walkers" > 64 </parameter>
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<parameter name="substeps" > 2 </parameter>
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<parameter name="warmupSteps" > 3 </parameter>
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<parameter name="steps" > 2 </parameter>
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<parameter name="blocks" > 6 </parameter>
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<parameter name="timestep" > 1.0 </parameter>
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<parameter name="usedrift" > no </parameter>
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</qmc>
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<qmc method="dmc" move="pbyp" checkpoint="-1">
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<parameter name="targetwalkers" > 64 </parameter>
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<parameter name="warmupSteps" > 3 </parameter>
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<parameter name="timestep" > 0.02 </parameter>
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<parameter name="steps" > 3 </parameter>
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<parameter name="blocks" > 6 </parameter>
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</qmc>
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</simulation>
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