mirror of https://github.com/QMCPACK/qmcpack.git
71 lines
3.0 KiB
XML
71 lines
3.0 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="det_qmc_vmcbatch-MD-H_Ground" series="0">
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<parameter name="driver_version"> batch </parameter>
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</project>
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<random seed="834"/>
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<qmcsystem>
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<particleset name="ion0" size="1">
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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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</group>
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<attrib name="position" datatype="posArray">
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0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
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</attrib>
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<attrib name="ionid" datatype="stringArray">
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H
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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="ue" size="1">
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<parameter name="charge">-1</parameter>
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</group>
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<group name="de" size="1">
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<parameter name="charge">-1</parameter>
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</group>
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<group name="up" 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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</qmcsystem>
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<wavefunction name="psi0" target="e">
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<sposet_collection name="PositronOrbital" type="MolecularOrbital" source="ion0" cuspCorrection="yes" href="positron_H_wpos.h5">
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<basisset name="LCAOBSet_positron" transform="yes" > </basisset>
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<sposet name="spo2" basisset="LCAOBSet_positron" size="5" >
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<occupation mode="ground" />
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<coefficient size="5" spindataset="0" />
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</sposet>
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</sposet_collection>
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<sposet_collection name="ElectronOrbital" type="MolecularOrbital" source="ion0" cuspCorrection="yes" href="electron_H_wpos.h5">
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<basisset name="LCAOBSet_electron" transform="yes"> </basisset>
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<sposet name="spo0" basisset="LCAOBSet_electron" size="5" >
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<occupation mode="ground" />
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<coefficient size="5" spindataset="0"/>
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</sposet>
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</sposet_collection>
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<determinantset>
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<multideterminant optimize="no" spo_0="spo0" spo_1="spo0" spo_2="spo2" >
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<detlist size="45" type="DETS" cutoff="1e-20" href="Multidet_H_wpos.h5"/>
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</multideterminant>
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</determinantset>
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</wavefunction>
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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">
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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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