mirror of https://github.com/QMCPACK/qmcpack.git
84 lines
4.4 KiB
XML
84 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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<!--random seed="195901"/-->
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<qmcsystem>
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<simulationcell>
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<parameter name="lattice" units="bohr">
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20.0 0.0 0.0
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0.0 20.0 0.0
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0.0 0.0 20.0
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</parameter>
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<parameter name="bconds">
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n n n
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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="ion0">
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<group name="O" size="1" 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="1">
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0.50000000 0.50000000 0.50000000
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</attrib>
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</group>
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</particleset>
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<particleset name="e" random="yes" randomsrc="ion0">>
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<group name="u" size="4" 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="2" 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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<wavefunction name="psi0" target="e">
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<sposet_collection type="bspline" href="atomO.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="double">
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<sposet type="bspline" name="spo_u" size="4" spindataset="0"/>
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<sposet type="bspline" name="spo_d" size="2" spindataset="1"/>
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</sposet_collection>
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<determinantset>
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<slaterdeterminant>
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<determinant sposet="spo_u"/>
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<determinant sposet="spo_d"/>
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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="8" rcut="10.0">
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<coefficients id="uu" type="Array"> 0.2725747769 0.05356101202 -0.06395753187 -0.1144445038 -0.1212302731 -0.09346409161 -0.04832564918 0.06326758257</coefficients>
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</correlation>
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<correlation speciesA="u" speciesB="d" size="8" rcut="10.0">
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<coefficients id="ud" type="Array"> 0.3197693489 0.0184495684 -0.109348074 -0.161897119 -0.1616794242 -0.123582479 -0.06127797085 0.05380872404</coefficients>
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</correlation>
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</jastrow>
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<jastrow name="J1" type="One-Body" function="Bspline" source="ion0" print="yes">
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<correlation elementType="O" size="8" rcut="5.0">
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<coefficients id="eO" type="Array"> -1.219663829 -1.07196078 -0.8468820378 -0.6059396669 -0.408225088 -0.2467359052 -0.1267254298 -0.04548267296</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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<parameter name="walkers" > 16 </parameter>
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<parameter name="blocks" > 100 </parameter>
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<parameter name="steps" > 40 </parameter>
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<parameter name="subSteps" > 4 </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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