mirror of https://github.com/QMCPACK/qmcpack.git
97 lines
5.3 KiB
XML
97 lines
5.3 KiB
XML
<?xml version="1.0"?>
|
|
<simulation>
|
|
<project id="qmc-short-bf" series="0">
|
|
<parameter name="driver_version">legacy</parameter>
|
|
</project>
|
|
<qmcsystem>
|
|
<simulationcell>
|
|
<parameter name="lattice" units="bohr">
|
|
5.32117440 0.00000000 0.00000000
|
|
0.00000000 5.32117440 0.00000000
|
|
0.00000000 0.00000000 5.32117440
|
|
</parameter>
|
|
<parameter name="bconds">
|
|
p p p
|
|
</parameter>
|
|
<parameter name="LR_dim_cutoff" > 15 </parameter>
|
|
</simulationcell>
|
|
<particleset name="e" random="yes">
|
|
<group name="u" size="8" mass="1.0">
|
|
<parameter name="charge" > -1 </parameter>
|
|
<parameter name="mass" > 1.0 </parameter>
|
|
</group>
|
|
<group name="d" size="8" mass="1.0">
|
|
<parameter name="charge" > -1 </parameter>
|
|
<parameter name="mass" > 1.0 </parameter>
|
|
</group>
|
|
</particleset>
|
|
<particleset name="ion0">
|
|
<group name="H" size="16" mass="1837.36221934">
|
|
<parameter name="charge" > 1 </parameter>
|
|
<parameter name="valence" > 1 </parameter>
|
|
<parameter name="atomicnumber" > 1 </parameter>
|
|
<parameter name="mass" > 1837.36221934 </parameter>
|
|
<attrib name="position" datatype="posArray" condition="0">
|
|
0.00000000 0.00000000 0.00000000
|
|
1.33029360 1.33029360 1.33029360
|
|
2.66058720 0.00000000 0.00000000
|
|
3.99088080 1.33029360 1.33029360
|
|
0.00000000 2.66058720 0.00000000
|
|
1.33029360 3.99088080 1.33029360
|
|
2.66058720 2.66058720 0.00000000
|
|
3.99088080 3.99088080 1.33029360
|
|
0.00000000 0.00000000 2.66058720
|
|
1.33029360 1.33029360 3.99088080
|
|
2.66058720 0.00000000 2.66058720
|
|
3.99088080 1.33029360 3.99088080
|
|
0.00000000 2.66058720 2.66058720
|
|
1.33029360 3.99088080 3.99088080
|
|
2.66058720 2.66058720 2.66058720
|
|
3.99088080 3.99088080 3.99088080
|
|
</attrib>
|
|
</group>
|
|
</particleset>
|
|
<wavefunction name="psi0" target="e">
|
|
<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">
|
|
<sposet type="bspline" name="spo_ud" size="8" spindataset="0"/>
|
|
</sposet_collection>
|
|
<determinantset>
|
|
<backflow>
|
|
<transformation name="eHB" type="e-I" function="Bspline" source="ion0">
|
|
<correlation elementType="H" cusp="0.0" size="8" rcut="1.0">
|
|
<coefficients id="eHB" type="Array" optimize="yes"> -0.1607770658 -0.01312455519 -0.01096274521 -0.02064241065 -0.0163772626 -0.01206014211 -0.01003052047 -0.004077335794</coefficients>
|
|
</correlation>
|
|
</transformation>
|
|
<transformation name="eeB" type="e-e" function="Bspline">
|
|
<correlation speciesA="u" speciesB="u" cusp="0.0" size="8" rcut="1.0">
|
|
<coefficients id="uuB" type="Array" optimize="yes"> 0.09613117178 0.0693866824 0.03958692855 0.0257978026 0.01445303622 0.007976855226 0.003592602563 0.001525251225</coefficients>
|
|
</correlation>
|
|
<correlation speciesA="u" speciesB="d" cusp="0.0" size="8" rcut="1.0">
|
|
<coefficients id="udB" type="Array" optimize="yes"> 0.1754712467 0.1132199636 0.06953867095 0.04139840285 0.02288496026 0.01144408177 0.005019197667 0.002024292924</coefficients>
|
|
</correlation>
|
|
</transformation>
|
|
</backflow>
|
|
<slaterdeterminant>
|
|
<determinant sposet="spo_ud"/>
|
|
<determinant sposet="spo_ud"/>
|
|
</slaterdeterminant>
|
|
</determinantset>
|
|
</wavefunction>
|
|
<hamiltonian name="h0" type="generic" target="e">
|
|
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
|
|
<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
|
|
<pairpot type="coulomb" name="ElecIon" source="ion0" target="e"/>
|
|
</hamiltonian>
|
|
</qmcsystem>
|
|
|
|
<qmc method="vmc" move="pbyp">
|
|
<parameter name="walkers" > 16 </parameter>
|
|
<parameter name="blocks" > 100 </parameter>
|
|
<parameter name="steps" > 40 </parameter>
|
|
<parameter name="subSteps" > 2 </parameter>
|
|
<parameter name="timestep" > 0.3 </parameter>
|
|
<parameter name="warmupSteps" > 100 </parameter>
|
|
</qmc>
|
|
|
|
</simulation>
|