mirror of https://github.com/QMCPACK/qmcpack.git
142 lines
8.6 KiB
XML
142 lines
8.6 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="bcc54" 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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7.98176160 0.00000000 0.00000000
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0.00000000 7.98176160 0.00000000
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0.00000000 0.00000000 7.98176160
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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="27" 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="27" 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="54" 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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7.98176160 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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5.32117440 0.00000000 0.00000000
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6.65146800 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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5.32117440 2.66058720 0.00000000
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6.65146800 3.99088080 1.33029360
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0.00000000 5.32117440 0.00000000
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1.33029360 6.65146800 1.33029360
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2.66058720 5.32117440 0.00000000
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3.99088080 6.65146800 1.33029360
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5.32117440 5.32117440 0.00000000
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6.65146800 6.65146800 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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5.32117440 0.00000000 2.66058720
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6.65146800 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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5.32117440 2.66058720 2.66058720
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6.65146800 3.99088080 3.99088080
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0.00000000 5.32117440 2.66058720
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1.33029360 6.65146800 3.99088080
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2.66058720 5.32117440 2.66058720
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3.99088080 6.65146800 3.99088080
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5.32117440 5.32117440 2.66058720
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6.65146800 6.65146800 3.99088080
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0.00000000 0.00000000 5.32117440
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1.33029360 1.33029360 6.65146800
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2.66058720 0.00000000 5.32117440
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3.99088080 1.33029360 6.65146800
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5.32117440 0.00000000 5.32117440
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6.65146800 1.33029360 6.65146800
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0.00000000 2.66058720 5.32117440
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1.33029360 3.99088080 6.65146800
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2.66058720 2.66058720 5.32117440
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3.99088080 3.99088080 6.65146800
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5.32117440 2.66058720 5.32117440
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6.65146800 3.99088080 6.65146800
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0.00000000 5.32117440 5.32117440
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1.33029360 6.65146800 6.65146800
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2.66058720 5.32117440 5.32117440
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3.99088080 6.65146800 6.65146800
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5.32117440 5.32117440 5.32117440
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6.65146800 6.65146800 6.65146800
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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="gamma.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" size="27">
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<sposet type="bspline" name="spo_ud" size="27" spindataset="0"/>
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</sposet_collection>
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<determinantset>
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<backflow optimize="yes">
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<transformation name="eHB" type="e-I" function="Bspline" source="ion0">
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<correlation cusp="0.0" size="8" type="shortrange" init="no" elementType="H">
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<coefficients id="eHB1" type="Array" optimize="yes"> -0.5291053533 -0.3339249627 -0.2352932581 -0.1542842429 -0.09164448593 -0.04439923625 -0.01609985361 -0.0024351196</coefficients>
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</correlation>
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</transformation>
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<transformation name="eeB" type="e-e" function="Bspline" source="ion0">
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<correlation cusp="0.0" size="8" type="shortrange" init="no" speciesA="u" speciesB="u">
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<coefficients id="uuB1" type="Array" optimize="yes"> 0.03527528279 0.05506233223 0.03096849559 0.0202843672 0.01164178615 0.006945078075 0.003309935421 0.001590382181</coefficients>
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</correlation>
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<correlation cusp="0.0" size="8" type="shortrange" init="no" speciesA="d" speciesB="u">
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<coefficients id="udB1" type="Array" optimize="yes"> 0.1599043386 0.1047652701 0.06606423157 0.03895215443 0.02101954678 0.01121748153 0.004561581768 0.001646705688</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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<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
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<correlation elementType="H" size="8" rcut="3.9908808" cusp="1">
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<coefficients id="eH" type="Array" optimize="yes"> -0.9764493531 -0.5776171028 -0.3315385021 -0.1808475959 -0.08676739594 -0.03502906907 -0.01023738123 -0.001060222202</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" rcut="3.9908808">
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<coefficients id="uu" type="Array" optimize="yes"> 0.3832630953 0.2850431673 0.204690868 0.1412891592 0.09129089551 0.05480756269 0.02824643743 0.01312191595</coefficients>
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</correlation>
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<correlation speciesA="u" speciesB="d" size="8" rcut="3.9908808">
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<coefficients id="ud" type="Array" optimize="yes"> 0.5890307002 0.401830576 0.2653285364 0.1686834606 0.1020501048 0.05881420765 0.03005237773 0.01412692541</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="coulomb" name="ElecIon" source="ion0" target="e"/>
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</hamiltonian>
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</qmcsystem>
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<qmc method="wftest">
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<ratio> deriv </ratio>
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</qmc>
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</simulation>
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