mirror of https://github.com/QMCPACK/qmcpack.git
66 lines
2.4 KiB
XML
66 lines
2.4 KiB
XML
<simulation>
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<project id="eg2d_dpsi" series="0">
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<parameter name="driver_version">legacy</parameter>
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</project>
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<random seed="137"/>
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<qmcsystem>
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<simulationcell>
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<parameter name="lattice" units="bohr">
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70.89815403622065 0.0 0.0
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0.0 70.89815403622065 0.0
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0.0 0.0 70.89815403622062
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</parameter>
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<parameter name="bconds"> p p n </parameter>
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<parameter name="LR_dim_cutoff"> 30 </parameter>
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<parameter name="LR_handler"> ewald_strict2d </parameter>
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</simulationcell>
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<particleset name="e" random="no">
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<group name="u" size="5">
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<parameter name="charge"> -1 </parameter>
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<attrib name="position" datatype="posArray" condition="0">
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54.66209032978565 2.018663420381362 0.0
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23.566489035927912 3.443259712257945 0.0
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25.566489035927912 4.443259712257945 0.0
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30.566489035927912 15.443259712257945 0.0
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40.566489035927912 25.443259712257945 0.0
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</attrib>
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</group>
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<group name="d" size="5">
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<parameter name="charge"> -1 </parameter>
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<attrib name="position" datatype="posArray" condition="0">
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67.26206197993817 30.29582561496142 0.0
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37.00657847142635 1.4508035033146867 0.0
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23.00657847142635 13.4508035033146867 0.0
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43.00657847142635 5.4508035033146867 0.0
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15.00657847142635 35.4508035033146867 0.0
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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="free">
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<sposet name="spo-ud" twist="0 0 0" size="5"/>
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</sposet_collection>
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<determinantset>
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<slaterdeterminant>
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<determinant id="detu" sposet="spo-ud"/>
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<determinant id="detd" sposet="spo-ud"/>
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</slaterdeterminant>
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</determinantset>
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<jastrow name="J2" type="Two-Body" function="Bspline">
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<correlation speciesA="u" speciesB="u" size="8">
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<coefficients id="uu" type="Array" optimize="yes">4.868951397 3.154235815 1.719776072 0.9676536301 0.6044866223 0.3368526364 0.1566214572 0.06031539785</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="yes">6.991319036 3.93760887 2.077967513 1.115208829 0.6946729632 0.3826149045 0.1705411558 0.06155742938</coefficients>
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</correlation>
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</jastrow>
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</wavefunction>
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<hamiltonian>
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<pairpot type="coulomb" name="ElecElec" source="e" 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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