mirror of https://github.com/QMCPACK/qmcpack.git
112 lines
5.9 KiB
XML
112 lines
5.9 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="bcc16" 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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<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">
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<coefficients id="eHB" 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">
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<correlation speciesA="u" speciesB="u" cusp="0.0" size="8">
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<coefficients id="uuB" 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 speciesA="u" speciesB="d" cusp="0.0" size="8">
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<coefficients id="udB" 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" cusp="1.0">
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<coefficients id="eH" type="Array" optimize="no">
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-0.7677165465 -0.5061340736 -0.3153861248 -0.185777797 -0.1047258426 -0.05216995986
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-0.02092153322 -0.004646608616
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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" optimize="no">
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0.3057600288 0.2401808178 0.1809425704 0.137434554 0.09514561296 0.06429594987
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0.03687546566 0.0191911758
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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" optimize="no">
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0.5420827066 0.4011294359 0.2963641533 0.2076512939 0.1402218146 0.08802690974
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0.04837581498 0.02491466404
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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="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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<sd> no </sd>
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</qmc>
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</simulation>
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