mirror of https://github.com/QMCPACK/qmcpack.git
19 lines
846 B
XML
19 lines
846 B
XML
<?xml version="1.0"?>
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<qmcsystem>
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<wavefunction name="psi0" target="e">
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<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" twist="0.07761248 0.07761248 -0.07761248" href="C_diamond-twist.h5" PBCimages="6 6 6">
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<sposet basisset="LCAOBSet" name="spo-up" size="52">
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<occupation mode="ground"/>
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<coefficient size="52" spindataset="0"/>
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</sposet>
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<sposet basisset="LCAOBSet" name="spo-dn" size="52">
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<occupation mode="ground"/>
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<coefficient size="52" spindataset="0"/>
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</sposet>
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<multideterminant optimize="no" spo_up="spo-up" spo_dn="spo-dn">
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<detlist size="295" type="DETS" nca="0" ncb="0" nea="8" neb="8" nstates="52" cutoff="1e-20" href="MultiDet.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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