mirror of https://github.com/QMCPACK/qmcpack.git
21 lines
932 B
XML
21 lines
932 B
XML
<?xml version="1.0"?>
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<qmcsystem>
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<wavefunction name="psi0" target="e">
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<sposet_collection type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" cuspCorrection="yes" href="C4_AE_Mol_QP.h5">
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<sposet basisset="LCAOBSet" name="spo-up" size="92" cuspInfo="spo-up.cuspInfo.xml">
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<occupation mode="ground"/>
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<coefficient size="92" spindataset="0"/>
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</sposet>
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<sposet basisset="LCAOBSet" name="spo-dn" size="92" cuspInfo="spo-dn.cuspInfo.xmll">
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<occupation mode="ground"/>
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<coefficient size="92" 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_up="spo-up" spo_dn="spo-dn">
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<detlist size="211" type="DETS" nca="0" ncb="0" nea="12" neb="12" nstates="92" cutoff="1e-20" ext_level="1" href="C4_AE_Mol_QP.h5"/>
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</multideterminant>
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</determinantset>
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</wavefunction>
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</qmcsystem>
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