mirror of https://github.com/QMCPACK/qmcpack.git
34 lines
3.9 KiB
XML
34 lines
3.9 KiB
XML
<?xml version="1.0"?>
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<simulation xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:noNamespaceSchemaLocation="http://www.mcc.uiuc.edu/qmc/schema/molecu.xsd">
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<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
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<correlation speciesA="u" speciesB="u" size="10" rcut="5.5727792532">
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<coefficients id="uu" type="Array"> 0.3062333936 0.2068358231 0.1324267459 0.08673342451 0.05641590391 0.03626533946 0.02269217959 0.01331043612 0.006750919735 0.002827476478</coefficients>
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</correlation>
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<correlation speciesA="u" speciesB="d" size="10" rcut="5.5727792532">
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<coefficients id="ud" type="Array"> 0.4397856796 0.2589475889 0.1516634434 0.08962897215 0.05676614496 0.03675758961 0.02294244601 0.01343860721 0.00681803725 0.002864695148</coefficients>
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</correlation>
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</jastrow>
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<jastrow name="J1" type="One-Body" function="Bspline" print="yes" source="i">
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<correlation elementType="O" cusp="0.0" size="10" rcut="4.8261684030">
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<coefficients id="O" type="Array"> -1.060468469 -0.9741652012 -0.8785027166 -0.6350075366 -0.3276892194 -0.08646817952 -0.07340983171 -0.0377479213 -0.01507835571 -0.001101691898</coefficients>
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</correlation>
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<correlation elementType="Ni" cusp="0.0" size="10" rcut="4.8261684030">
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<coefficients id="Ni" type="Array"> -3.058259288 -3.077898004 -2.51188807 -1.570208063 -0.6204423266 0.06272826611 0.06228214399 0.06665099211 0.03230352443 0.009254036239</coefficients>
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</correlation>
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</jastrow>
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<jastrow name="J3" type="eeI" function="polynomial" source="i" print="yes">
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<correlation ispecies="Ni" especies="u" isize="3" esize="3" rcut="4.8261684030">
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<coefficients id="uuNi" type="Array" optimize="yes"> -0.003356164484 0.002412623253 0.01653623839 0.0008341346169 -0.002808360734 0.000710697475 0.01076942152 0.0009228283355 0.01576022161 -0.003585259096 0.003323106938 -0.02282975998 -0.002246144403 -0.007196992871 -0.00404316239 0.001465337212 0.02026982926 -0.03528735393 0.04594087928 -0.008776410679 -0.001552528476 -0.005554407743 0.001858594451 0.002001634408 0.0009302256139 -0.0006304447229</coefficients>
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</correlation>
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<correlation ispecies="Ni" especies1="u" especies2="d" isize="3" esize="3" rcut="4.8261684030">
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<coefficients id="udNi" type="Array" optimize="yes"> -0.006861627197 0.003278047306 0.03324006545 0.003097361067 -0.004710623571 9.652180317e-06 0.02212708787 -0.003718893286 0.03390124932 -0.00710566395 0.008807743592 -0.04281661568 -0.008463011294 -0.01269994613 -0.002005229447 0.002186590944 0.03350196472 -0.05677253817 0.07810604648 -0.009629896208 -0.006372643712 -0.01056861605 0.002485188615 0.008392442289 1.073423014e-05 -0.0004812466328</coefficients>
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</correlation>
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<correlation ispecies="O" especies="u" isize="3" esize="3" rcut="4.8261684030">
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<coefficients id="uuO" type="Array" optimize="yes"> -0.003775082438 -0.00169971229 0.02162925441 0.005674020544 -0.0008296047161 0.00128057705 0.005487203215 0.001637322446 0.02976838198 -0.0003207100945 0.01143855436 -0.05336741304 -0.00732359381 -0.01556942626 0.0001149478453 0.001838601199 0.02570154203 -0.0675325214 0.1080671614 -0.01258358969 0.001839834045 -0.02422400426 0.005154953014 0.003510582598 0.007464427016 -0.002454817757</coefficients>
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</correlation>
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<correlation ispecies="O" especies1="u" especies2="d" isize="3" esize="3" rcut="4.8261684030">
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<coefficients id="udO" type="Array" optimize="yes"> -0.009590393593 0.002498010871 0.04225872633 0.00460311261 -0.01071033503 0.001253155062 0.02934351285 -0.01823794726 0.07224890393 -0.01020046849 0.006310807929 -0.05655009412 -0.0363775247 0.002062411388 0.02037856173 0.003372676617 0.03915277249 -0.02680556816 0.08648136635 0.01499088063 -0.02231984329 -0.02399792096 0.001105720128 0.02196005181 0.003162638982 -0.00119645772</coefficients>
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</correlation>
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</jastrow>
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</simulation>
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