mirror of https://github.com/QMCPACK/qmcpack.git
86 lines
3.6 KiB
XML
86 lines
3.6 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="hf_vmc_LiH-gamma-drift" series="0">
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<parameter name="driver_version">legacy</parameter>
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</project>
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<!--random seed="49154"/-->
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<qmcsystem>
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<simulationcell>
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<parameter name="lattice" units="bohr">
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-3.550000 0.000000 3.550000
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0.000000 3.550000 3.550000
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-3.550000 3.550000 0.000000
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</parameter>
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<parameter name="bconds">
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p p p
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</parameter>
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<parameter name="LR_dim_cutoff" > 10 </parameter>
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</simulationcell>
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<particleset name="e" random="yes" random_source="i">
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<group name="u" size="2" 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="2" 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="i" size="2">
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<group name="Li">
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<parameter name="charge" > 3 </parameter>
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<parameter name="valence" > 3 </parameter>
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<parameter name="atomicnumber" > 3 </parameter>
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<parameter name="mass" > 12753.131164 </parameter>
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</group>
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<group name="H">
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<parameter name="charge" > 1 </parameter>
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<parameter name="valence" > 1 </parameter>
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<parameter name="atomicnumber" > 1 </parameter>
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<parameter name="mass" > 1837.36221934 </parameter>
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</group>
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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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3.55000000 3.55000000 3.55000000
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</attrib>
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<attrib name="ionid" datatype="stringArray">
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Li H
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</attrib>
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</particleset>
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<wavefunction name="psi0" target="e">
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<sposet_collection type="bspline" href="LiH-gamma.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="-1" meshfactor="1.0" source="i" precision="double" twist="0 0 0">
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<sposet type="bspline" name="spo_ud" size="2" spindataset="0"/>
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</sposet_collection>
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<determinantset>
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<slaterdeterminant>
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<determinant sposet="spo_ud"/>
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<determinant sposet="spo_ud"/>
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</slaterdeterminant>
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</determinantset>
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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 type="pseudo" name="PseudoPot" source="i" wavefunction="psi0" format="xml">
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<pseudo elementType="Li" href="Li.xml"/>
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<pseudo elementType="H" href="H.xml"/>
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</pairpot>
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<constant name="IonIon" type="coulomb" source="i" target="i"/>
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<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
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<estimator type="flux" name="Flux"/>
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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"> 16 </parameter>
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<parameter name="substeps"> 5 </parameter>
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<parameter name="warmupSteps"> 400 </parameter>
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<parameter name="steps"> 100 </parameter>
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<parameter name="blocks"> 1000 </parameter>
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<parameter name="timestep"> 1.0 </parameter>
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<parameter name="usedrift"> yes </parameter>
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</qmc>
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</simulation>
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