mirror of https://github.com/QMCPACK/qmcpack.git
78 lines
3.3 KiB
XML
78 lines
3.3 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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<project id="Mo-vmc-long" series="0">
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<application name="qmcapp" role="molecu" class="serial" version="0.2"/>
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<parameter name="driver_version">legacy</parameter>
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</project>
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<random seed="49154"/>
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<qmcsystem>
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<simulationcell>
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<parameter name="lattice">
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5.952636864 5.952636864 5.952636864
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-2.976318432 2.976318432 2.976318432
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-2.976318432 -2.976318432 2.976318432
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</parameter>
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<parameter name="bconds">p p p </parameter>
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<parameter name="LR_dim_cutoff">15</parameter>
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</simulationcell>
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</qmcsystem>
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<particleset name="i" size="2">
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<group name="Mo">
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<parameter name="charge">14</parameter>
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<parameter name="valence">14</parameter>
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<parameter name="atomicnumber">0</parameter>
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</group>
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<attrib name="position" datatype="posArray" condition="1">
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0 0 0
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0.5 0 0
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</attrib>
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<attrib name="ionid" datatype="stringArray">
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Mo Mo
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</attrib>
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</particleset>
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<particleset name="e" random="yes" randomsrc="i" spinor="yes">
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<group name="u" size="28">
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<parameter name="charge">-1</parameter>
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</group>
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</particleset>
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<wavefunction name="psi0" target="e">
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<sposet_collection name="spo_builder" type="spinorbspline" href="eshdf.h5" tilematrix="2 0 0 0 1 0 0 0 1" twistnum="0" source="i" size="28" meshfactor="1.0" precision="single">
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<sposet type="bspline" name="myspo" size="28">
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<occupation mode="ground"/>
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</sposet>
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</sposet_collection>
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<determinantset>
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<slaterdeterminant>
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<determinant sposet="myspo"/>
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</slaterdeterminant>
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</determinantset>
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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">
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<coefficients id="uu" type="Array"> 0.4377052539 0.3234564151 0.2407991166 0.1759617013 0.1277362253 0.09146430044 0.06325631389 0.0418800602 0.0240753101 0.01263463938</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="Mo" cusp="0.0" size="10">
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<coefficients id="Mo" type="Array"> -1.233031829 -0.6150743239 -0.716666697 -0.6458417055 -0.5113032038 -0.4243777586 -0.3130696067 -0.2080519783 -0.1335840987 -0.06559165286</coefficients>
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</correlation>
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</jastrow>
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</wavefunction>
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<hamiltonian name="h0" type="generic" target="e">
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<pairpot type="pseudo" name="PseudoPot" source="i" wavefunction="psi0" format="xml" physicalSO="yes">
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<pseudo elementType="Mo" href="Mo.ccECP.xml"/>
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</pairpot>
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<constant name="IonIon" type="coulomb" source="i" target="i"/>
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<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
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</hamiltonian>
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<qmc method="vmc" move="pbyp">
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<parameter name="walkers" > 16 </parameter>
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<parameter name="blocks" > 1000 </parameter>
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<parameter name="steps" > 100 </parameter>
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<parameter name="timestep" > 0.3 </parameter>
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<parameter name="warmupSteps" > 100 </parameter>
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</qmc>
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</simulation>
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