mirror of https://github.com/QMCPACK/qmcpack.git
102 lines
3.5 KiB
XML
102 lines
3.5 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="det_He_opt_batch" series="0"/>
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<random seed="509"/>
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<!-- Location of atoms -->
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<particleset name="ion0" size="1">
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<group name="He">
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<parameter name="charge">2</parameter>
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</group>
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<attrib name="position" datatype="posArray">
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0.0 0.0 0.0
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</attrib>
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</particleset>
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<!-- Randomly create electrons around the atomic position -->
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<particleset name="e" random="yes" randomsrc="ion0">
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<group name="u" size="1">
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<parameter name="charge">-1</parameter>
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</group>
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<group name="d" size="1">
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<parameter name="charge">-1</parameter>
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</group>
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</particleset>
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<!-- Trial wavefunction - use Slater determinant multiplied by a Jastrow factor -->
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<wavefunction name="psi0" target="e">
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<!-- Electron-electron Jastrow of Pade form -->
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<!-- For two electron system, only have up-down interaction -->
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<jastrow name="Jee" type="Two-Body" function="pade">
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<correlation speciesA="u" speciesB="d">
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<var id="jud_b" name="B">0.821683</var>
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</correlation>
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</jastrow>
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<sposet_collection type="MO" key="STO" transform="no" source="ion0">
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<!-- Use a single Slater Type Orbital (STO) for the basis. Cusp condition is correct. -->
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<sposet name="spo-up" spin="1" size="1"/>
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<sposet name="spo-dn" spin="-1" size="1"/>
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<basisset>
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<atomicBasisSet type="STO" elementType="He">
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<basisGroup rid="R0" n="1" l="0" m="0" type="Slater">
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<radfunc exponent="2.0"/>
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</basisGroup>
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</atomicBasisSet>
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</basisset>
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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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</wavefunction>
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<!-- Hamiltonian - the energy of interactions between particles -->
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<hamiltonian name="h0" type="generic" target="e">
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<!-- Electon-electron -->
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<pairpot name="ElecElec" type="coulomb" source="e" target="e"/>
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<!-- Electon-ion -->
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<pairpot name="Coulomb" type="coulomb" source="ion0" target="e"/>
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<!-- Ion-ion (not needed for a single atom) -->
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<!--<constant name="IonIon" type="coulomb" source="ion0" target="ion0"/>-->
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</hamiltonian>
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<!-- QMC method(s) to run -->
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<!-- Optimize parameters - in this case only the B value on the Jastrow is adjustable -->
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<loop max="2">
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<qmc method="linear_batch" move="pbyp" checkpoint="-1" gpu="yes">
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<parameter name="blocks"> 5 </parameter>
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<parameter name="warmupsteps"> 1 </parameter>
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<parameter name="substeps"> 2 </parameter>
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<parameter name="timestep"> 1.0 </parameter>
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<parameter name="walkers_per_rank"> 1 </parameter>
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<parameter name="samples"> 5 </parameter>
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<parameter name="minwalkers"> 1e-3 </parameter>
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<parameter name="useDrift"> no </parameter>
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="MinMethod">OneShiftOnly</parameter>
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</qmc>
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</loop>
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<qmc method="vmc_batch" move="pbyp">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="total_walkers" > 1 </parameter>
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<parameter name="blocks" > 3 </parameter>
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<parameter name="steps" > 3 </parameter>
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<parameter name="subSteps" > 2 </parameter>
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<parameter name="timestep" > 0.3 </parameter>
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<parameter name="warmupSteps" > 3 </parameter>
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</qmc>
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</simulation>
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