mirror of https://github.com/QMCPACK/qmcpack.git
93 lines
4.4 KiB
XML
93 lines
4.4 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="qmc_short" series="0">
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<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
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<parameter name="driver_version">legacy</parameter>
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</project>
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<qmcsystem>
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<simulationcell>
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<parameter name="lattice" units="bohr">
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5.10509515 -3.23993545 0.00000000
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5.10509515 3.23993545 -0.00000000
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-6.49690625 0.00000000 7.08268015
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</parameter>
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<parameter name="bconds">
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p p p
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</parameter>
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<parameter name="LR_dim_cutoff" > 15 </parameter>
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</simulationcell>
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<particleset name="e" random="yes">
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<group name="u" size="6" mass="1.0">
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<parameter name="charge" > -1 </parameter>
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<parameter name="mass" > 1.0 </parameter>
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</group>
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<group name="d" size="6" mass="1.0">
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<parameter name="charge" > -1 </parameter>
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<parameter name="mass" > 1.0 </parameter>
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</group>
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</particleset>
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<particleset name="ion0">
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<group name="O" size="2" mass="29164.3928678">
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<parameter name="charge" > 6 </parameter>
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<parameter name="valence" > 6 </parameter>
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<parameter name="atomicnumber" > 8 </parameter>
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<parameter name="mass" > 29164.3928678 </parameter>
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<attrib name="position" datatype="posArray" condition="0">
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-0.00000000 -0.00000000 1.08659253
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0.00000000 0.00000000 -1.08659253
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</attrib>
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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 type="bspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
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<sposet type="bspline" name="spo_ud" size="6" spindataset="0"/>
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</sposet_collection>
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<determinantset>
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<slaterdeterminant>
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<determinant sposet="spo_ud"/>
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<determinant sposet="spo_ud"/>
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</slaterdeterminant>
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</determinantset>
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<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
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<correlation elementType="O" size="8" cusp="0.0">
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<coefficients id="eO" type="Array">
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-0.6248667077 -0.546777858 -0.4621312431 -0.345220471 -0.237294967 -0.1481619198
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-0.07866871881 -0.02907267611
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</coefficients>
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</correlation>
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</jastrow>
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<jastrow type="Two-Body" name="J2" function="bspline" print="yes">
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<correlation speciesA="u" speciesB="u" size="8">
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<coefficients id="uu" type="Array">
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0.2998686578 0.2642554885 0.1891560257 0.1364877872 0.09129097706 0.05696496974
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0.03131546855 0.01282034609
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</coefficients>
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</correlation>
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<correlation speciesA="u" speciesB="d" size="8">
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<coefficients id="ud" type="Array">
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0.5203752657 0.3852829583 0.2766401094 0.1955100684 0.1307486555 0.08240956143
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0.04509612654 0.01948477444
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</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="coulomb" name="ElecElec" source="e" target="e"/>
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<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
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<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
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<pseudo elementType="O" href="O.BFD.xml"/>
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</pairpot>
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<estimator type="flux" name="Flux"/>
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</hamiltonian>
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</qmcsystem>
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<qmc method="vmc" move="pbyp">
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<estimator name="LocalEnergy" hdf5="no"/>
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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" > 4 </parameter>
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<parameter name="subSteps" > 2 </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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