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Diamond wfj files

This commit is contained in:
anbenali 2019-05-06 11:43:43 -05:00
parent 506fb74ef9
commit 406c382dba
2 changed files with 55 additions and 0 deletions
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38
tests/solids/diamondC_2x1x1-Gaussian_pp_kpts/C_Diamond-211.wfj.xml Normal file
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<?xml version="1.0"?>
<qmcsystem>
<wavefunction name="psi0" target="e">
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" twist="0 0 0" href="C_Diamond-211.h5" PBCimages="5 5 5">
<slaterdeterminant>
<determinant id="updet" size="8">
<occupation mode="ground"/>
<coefficient size="52" spindataset="0"/>
</determinant>
<determinant id="downdet" size="8">
<occupation mode="ground"/>
<coefficient size="52" spindataset="0"/>
</determinant>
</slaterdeterminant>
</determinantset>
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
<correlation size="10" speciesA="u" speciesB="u">
<coefficients id="uu" type="Array"> 0.2950759368 0.2475746456 0.2019206351 0.1622536274 0.1266882803 0.09583585966 0.06902373272 0.04688308025 0.02741044414 0.0148380908</coefficients>
</correlation>
<correlation size="10" speciesA="u" speciesB="d">
<coefficients id="ud" type="Array"> 0.5065441086 0.407532878 0.3224621449 0.2501520348 0.1890683826 0.1383805867 0.0966693008 0.06394322573 0.03666917887 0.01916463442</coefficients>
</correlation>
</jastrow>
<jastrow name="J1" type="One-Body" function="Bspline" source="ion0" print="yes">
<correlation size="10" cusp="0" elementType="C">
<coefficients id="eC" type="Array"> -0.2362378768 -0.2324454102 -0.2193122886 -0.197372469 -0.1681286583 -0.1327113112 -0.09718882769 -0.06408342285 -0.03576664294 -0.01722422381</coefficients>
</correlation>
</jastrow>
<jastrow name="J3" type="eeI" function="polynomial" source="ion0" print="yes">
<correlation ispecies="C" especies="u" isize="3" esize="3">
<coefficients id="uuC" type="Array" optimize="yes"> 0.02456116628 0.02721994289 0.00326577612 0.0234080022 -0.001222950841 0.0570883351 0.005935197536 0.0130048197 0.02079864591 0.03170116727 0.02109161521 0.03050730247 0.03539857911 0.02205043883 0.03191447995 0.03734247188 0.00976333047 -0.005479830014 0.008816636696 0.01014042365 0.01475127345 0.01528031533 0.0182060776 0.005512473865 0.006151636291 0.007491018538</coefficients>
</correlation>
<correlation ispecies="C" especies1="u" especies2="d" isize="3" esize="3">
<coefficients id="udC" type="Array" optimize="yes"> -0.0241151854 0.03297975811 -0.004532170667 0.02240541037 -0.01455491922 -0.08402633945 -0.02618221361 0.000912241846 0.02317652857 -0.0160614113 0.009910604704 0.02644757878 0.050196051 0.005589210509 0.0339119532 0.04794717323 0.00616988436 -0.001523732539 0.01187243603 0.01825232255 0.01320503139 0.02178908738 0.032258215 0.006027462112 0.009598203191 0.01392079918</coefficients>
</correlation>
</jastrow>
</wavefunction>
</qmcsystem>

17
tests/solids/diamondC_2x1x1-Gaussian_pp_kpts/C_Diamond-211.wfnoj.xml Normal file
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<?xml version="1.0"?>
<qmcsystem>
<wavefunction name="psi0" target="e">
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" twist="0 0 0" href="C_Diamond-211.h5" PBCimages="5 5 5">
<slaterdeterminant>
<determinant id="updet" size="8">
<occupation mode="ground"/>
<coefficient size="52" spindataset="0"/>
</determinant>
<determinant id="downdet" size="8">
<occupation mode="ground"/>
<coefficient size="52" spindataset="0"/>
</determinant>
</slaterdeterminant>
</determinantset>
</wavefunction>
</qmcsystem>