mirror of https://github.com/QMCPACK/qmcpack.git
115 lines
6.0 KiB
XML
115 lines
6.0 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="det_qmc-bf-opt" series="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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<random seed="953"/>
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<simulationcell>
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<parameter name="lattice" units="bohr">
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5.32117440 0.00000000 0.00000000
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0.00000000 5.32117440 0.00000000
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0.00000000 0.00000000 5.32117440
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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="8" 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="8" 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="H" size="16" mass="1837.36221934">
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<parameter name="charge" > 1 </parameter>
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<parameter name="valence" > 1 </parameter>
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<parameter name="atomicnumber" > 1 </parameter>
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<parameter name="mass" > 1837.36221934 </parameter>
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<attrib name="position" datatype="posArray" condition="0">
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0.00000000 0.00000000 0.00000000
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1.33029360 1.33029360 1.33029360
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2.66058720 0.00000000 0.00000000
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3.99088080 1.33029360 1.33029360
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0.00000000 2.66058720 0.00000000
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1.33029360 3.99088080 1.33029360
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2.66058720 2.66058720 0.00000000
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3.99088080 3.99088080 1.33029360
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0.00000000 0.00000000 2.66058720
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1.33029360 1.33029360 3.99088080
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2.66058720 0.00000000 2.66058720
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3.99088080 1.33029360 3.99088080
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0.00000000 2.66058720 2.66058720
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1.33029360 3.99088080 3.99088080
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2.66058720 2.66058720 2.66058720
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3.99088080 3.99088080 3.99088080
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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="2 0 0 0 2 0 0 0 2" twistnum="0" source="ion0" version="0.10" meshfactor="1.0">
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<sposet type="bspline" name="spo_ud" size="8" spindataset="0"/>
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</sposet_collection>
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<determinantset>
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<backflow>
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<transformation name="eHB" type="e-I" function="Bspline" source="ion0">
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<correlation elementType="H" cusp="0.0" size="8" rcut="1.0">
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<coefficients id="eHB" type="Array" optimize="yes"> -0.1607770658 -0.01312455519 -0.01096274521 -0.02064241065 -0.0163772626 -0.01206014211 -0.01003052047 -0.004077335794</coefficients>
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</correlation>
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</transformation>
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<transformation name="eeB" type="e-e" function="Bspline">
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<correlation speciesA="u" speciesB="u" cusp="0.0" size="8" rcut="1.0">
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<coefficients id="uuB" type="Array" optimize="yes"> 0.09613117178 0.0693866824 0.03958692855 0.0257978026 0.01445303622 0.007976855226 0.003592602563 0.001525251225</coefficients>
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</correlation>
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<correlation speciesA="u" speciesB="d" cusp="0.0" size="8" rcut="1.0">
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<coefficients id="udB" type="Array" optimize="yes"> 0.1754712467 0.1132199636 0.06953867095 0.04139840285 0.02288496026 0.01144408177 0.005019197667 0.002024292924</coefficients>
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</correlation>
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</transformation>
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</backflow>
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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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</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="coulomb" name="ElecIon" source="ion0" target="e"/>
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</hamiltonian>
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</qmcsystem>
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<loop max="2">
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<qmc method="linear" move="pbyp" checkpoint="-1" gpu="yes">
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<parameter name="blocks"> 5 </parameter>
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<parameter name="warmupsteps"> 1 </parameter>
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<parameter name="stepsbetweensamples"> 1 </parameter>
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<parameter name="substeps"> 2 </parameter>
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<parameter name="timestep"> 1.0 </parameter>
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<parameter name="walkers"> 1 </parameter>
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<parameter name="samples"> 48 </parameter>
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<parameter name="minwalkers"> 0.01 </parameter>
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<parameter name="useDrift"> no </parameter>
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="MinMethod">OneShiftOnly</parameter>
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</qmc>
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</loop>
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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" > 1 </parameter>
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<parameter name="blocks" > 3 </parameter>
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<parameter name="steps" > 3 </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" > 3 </parameter>
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</qmc>
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</simulation>
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