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qmcpack/tests/estimator/acforce/vmc.fast.in.xml

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<?xml version="1.0"?>
<simulation>
<project id="vmc" series="0">
<application name="qmcpack" role="molecu" class="serial" version="1.0"/>
</project>
<random seed="1"/>
<qmcsystem>
<simulationcell>
<parameter name="bconds">
n n n
</parameter>
</simulationcell>
<particleset name="ion0" size="2">
<group name="C">
<parameter name="charge">4</parameter>
<parameter name="valence">2</parameter>
<parameter name="atomicnumber">6</parameter>
</group>
<group name="N">
<parameter name="charge">5</parameter>
<parameter name="valence">3</parameter>
<parameter name="atomicnumber">7</parameter>
</group>
<attrib name="position" datatype="posArray">
0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
0.0000000000e+00 0.0000000000e+00 2.0786985865e+00
</attrib>
<attrib name="ionid" datatype="stringArray">
C N
</attrib>
</particleset>
<particleset name="e">
<group name="u" size="5">
<parameter name="charge">-1</parameter>
<attrib name="position" datatype="posArray">
-0.55936725 -0.26942464 0.14459603
0.19146719 1.40287983 0.63931251
1.14805915 -0.52057335 3.49621107
0.28293870 -0.10273952 0.01707021
0.60626935 -0.25538121 1.75750740
</attrib>
</group>
<group name="d" size="4">
<parameter name="charge">-1</parameter>
<attrib name="position" datatype="posArray">
-0.47405939 0.59523171 -0.59778601
0.03150661 -0.27343474 0.56279442
-1.32648025 0.00970226 2.26944242
2.42944286 0.64884151 1.87505288
</attrib>
</group>
</particleset>
<wavefunction name="psi0" target="e">
<sposet_collection type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes">
<basisset name="LCAOBSet">
<atomicBasisSet name="Gaussian" angular="cartesian" type="Gaussian" elementType="C" normalized="no">
<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
<basisGroup rid="C00" n="0" l="0" type="Gaussian">
<radfunc exponent="1.307359400000e+01" contraction="5.158299799000e-03"/>
<radfunc exponent="6.541187000000e+00" contraction="6.034239764300e-02"/>
<radfunc exponent="4.573411000000e+00" contraction="-1.978470922720e-01"/>
<radfunc exponent="1.637494000000e+00" contraction="-8.103399683500e-02"/>
<radfunc exponent="8.192970000000e-01" contraction="2.321725909310e-01"/>
<radfunc exponent="4.099240000000e-01" contraction="2.914642886150e-01"/>
<radfunc exponent="2.313000000000e-01" contraction="4.336404830610e-01"/>
<radfunc exponent="1.026190000000e-01" contraction="2.131939916720e-01"/>
<radfunc exponent="5.134400000000e-02" contraction="4.984799805000e-03"/>
</basisGroup>
<basisGroup rid="C10" n="1" l="0" type="Gaussian">
<radfunc exponent="1.278520000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="C21" n="2" l="1" type="Gaussian">
<radfunc exponent="9.934169000000e+00" contraction="2.090759920900e-02"/>
<radfunc exponent="3.886955000000e+00" contraction="5.726979783500e-02"/>
<radfunc exponent="1.871016000000e+00" contraction="1.122681957550e-01"/>
<radfunc exponent="9.357570000000e-01" contraction="2.130081919460e-01"/>
<radfunc exponent="4.680030000000e-01" contraction="2.835814892780e-01"/>
<radfunc exponent="2.394730000000e-01" contraction="3.011206886150e-01"/>
<radfunc exponent="1.170630000000e-01" contraction="2.016933923740e-01"/>
<radfunc exponent="5.854700000000e-02" contraction="4.535749828500e-02"/>
<radfunc exponent="2.928100000000e-02" contraction="2.977499887000e-03"/>
</basisGroup>
<basisGroup rid="C31" n="3" l="1" type="Gaussian">
<radfunc exponent="1.491610000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="C42" n="4" l="2" type="Gaussian">
<radfunc exponent="5.611600000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
</atomicBasisSet>
<atomicBasisSet name="Gaussian" angular="cartesian" type="Gaussian" elementType="N" normalized="no">
<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
<basisGroup rid="N00" n="0" l="0" type="Gaussian">
<radfunc exponent="4.269382200000e+01" contraction="-9.356999200000e-04"/>
<radfunc exponent="1.996320700000e+01" contraction="6.329499456000e-03"/>
<radfunc exponent="9.334597100000e+00" contraction="1.050379909700e-02"/>
<radfunc exponent="4.927818700000e+00" contraction="-1.653734857890e-01"/>
<radfunc exponent="2.040920000000e+00" contraction="-5.351999540000e-04"/>
<radfunc exponent="9.670800000000e-01" contraction="2.452062789290e-01"/>
<radfunc exponent="4.761310000000e-01" contraction="4.582127606250e-01"/>
<radfunc exponent="2.114430000000e-01" contraction="3.641223687110e-01"/>
<radfunc exponent="9.886900000000e-02" contraction="6.204059466900e-02"/>
</basisGroup>
<basisGroup rid="N10" n="1" l="0" type="Gaussian">
<radfunc exponent="1.751230000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="N21" n="2" l="1" type="Gaussian">
<radfunc exponent="1.892587100000e+01" contraction="7.350499673000e-03"/>
<radfunc exponent="9.225603000000e+00" contraction="2.928439869500e-02"/>
<radfunc exponent="4.581431000000e+00" contraction="6.521679709500e-02"/>
<radfunc exponent="2.300164000000e+00" contraction="1.405152937400e-01"/>
<radfunc exponent="1.154825000000e+00" contraction="2.328187896280e-01"/>
<radfunc exponent="5.820390000000e-01" contraction="2.989555866820e-01"/>
<radfunc exponent="2.905350000000e-01" contraction="2.802506875160e-01"/>
<radfunc exponent="1.458670000000e-01" contraction="1.527994931930e-01"/>
<radfunc exponent="7.323400000000e-02" contraction="3.554749841600e-02"/>
</basisGroup>
<basisGroup rid="N31" n="3" l="1" type="Gaussian">
<radfunc exponent="2.230420000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="N42" n="4" l="2" type="Gaussian">
<radfunc exponent="8.320580000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
</atomicBasisSet>
</basisset>
<sposet basisset="LCAOBSet" name="spo-up" size="14">
<occupation mode="ground"/>
<coefficient size="26" id="updetC">
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2.87518000000000e-01 2.87518000000000e-01 -5.75036000000000e-01 0.00000000000000e+00
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1.25722600000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
</coefficient>
</sposet>
<sposet basisset="LCAOBSet" name="spo-dn" size="14">
<occupation mode="ground"/>
<coefficient size="26" id="dndetC">
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1.25722600000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
</coefficient>
</sposet>
</sposet_collection>
<determinantset>
<slaterdeterminant>
<determinant sposet="spo-up"/>
<determinant sposet="spo-dn"/>
</slaterdeterminant>
</determinantset>
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes" gpu="no">
<correlation rcut="10" size="10" speciesA="u" speciesB="u">
<coefficients id="uu" type="Array"> 0.3376320207 0.1624731594 0.04351990586 -0.04035806887 -0.09603443292 -0.1304825426 -0.1519114572 -0.158184365 -0.1434888111 -0.08433161461</coefficients>
</correlation>
<correlation rcut="10" size="10" speciesA="u" speciesB="d">
<coefficients id="ud" type="Array"> 0.5214318759 0.2176056361 0.05294951173 -0.05134926588 -0.1203808646 -0.1636807787 -0.187475585 -0.19339853 -0.1696531859 -0.1025787372</coefficients>
</correlation>
</jastrow>
<jastrow name="J1" type="One-Body" function="Bspline" source="ion0" print="yes">
<correlation rcut="10" size="10" cusp="0" elementType="C">
<coefficients id="eC" type="Array"> -0.6838408439 -0.5121350596 -0.2169132254 0.02112267216 0.163296011 0.2996529156 0.361887233 0.3632019981 0.1806446108 0.02469864308</coefficients>
</correlation>
<correlation rcut="10" size="10" cusp="0" elementType="N">
<coefficients id="eN" type="Array"> -1.130652813 -0.8410557035 -0.3885256601 -0.02958499233 0.1927347766 0.3788961811 0.518195013 0.6060955141 0.4846685151 0.1689171729</coefficients>
</correlation>
</jastrow>
</wavefunction>
<hamiltonian name="h0" type="generic" target="e">
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
<pairpot name="PseudoPot" type="pseudo" source="ion0" wavefunction="psi0" format="xml" algorithm="non-batched">
<pseudo elementType="C" href="C.ccECP.xml"/>
<pseudo elementType="N" href="N.ccECP.xml"/>
</pairpot>
<estimator type="Force" name="ac" mode="acforce" source="ion0" target="e" fast_derivatives="yes"/>
</hamiltonian>
</qmcsystem>
<qmc method="vmc" move="pbyp" checkpoint="0">
<parameter name="walkers" > 1 </parameter>
<parameter name="warmupSteps" > 10 </parameter>
<parameter name="blocks" > 5 </parameter>
<parameter name="steps" > 1 </parameter>
<parameter name="subSteps" > 5 </parameter>
<parameter name="timestep" > 0.5 </parameter>
<parameter name="useDrift" > yes </parameter>
</qmc>
</simulation>
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