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Merge pull request #4187 from Hyeondeok-Shin/deterministic_test
Update references for spline spo excited state test
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tests/solids/diamondC_1x1x1_pp/qmc-ref/qmc_ref_excited.s000.scalar.dat
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tests/solids/diamondC_1x1x1_pp/qmc-ref/qmc_ref_vmc_dmc_excited.s001.scalar.dat
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tests/solids/diamondC_2x1x1_pp/qmc-ref/qmc_ref_excited.in.xml
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,95 @@ | ||
| <?xml version="1.0"?> | ||
| <simulation> | ||
| <project id="qmc_ref_excited" series="0"> | ||
| <application name="qmcapp" role="molecu" class="serial" version="1.0"/> | ||
| </project> | ||
| <qmcsystem> | ||
| <simulationcell> | ||
| <parameter name="lattice" units="bohr"> | ||
| 6.74632230 6.74632230 0.00000000 | ||
| 0.00000000 3.37316115 3.37316115 | ||
| 3.37316115 0.00000000 3.37316115 | ||
| </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="C" size="4" mass="21894.7135906"> | ||
| <parameter name="charge" > 4 </parameter> | ||
| <parameter name="valence" > 4 </parameter> | ||
| <parameter name="atomicnumber" > 6 </parameter> | ||
| <parameter name="mass" > 21894.7135906 </parameter> | ||
| <attrib name="position" datatype="posArray" condition="0"> | ||
| 0.00000000 0.00000000 0.00000000 | ||
| 1.68658058 1.68658058 1.68658058 | ||
| 3.37316115 3.37316115 0.00000000 | ||
| 5.05974172 5.05974172 1.68658058 | ||
| </attrib> | ||
| </group> | ||
| </particleset> | ||
| <wavefunction name="psi0" target="e"> | ||
| <determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="2 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="double"> | ||
| <slaterdeterminant> | ||
| <determinant id="updet" size="8"> | ||
| <occupation mode="excited" spindataset="0"> | ||
| -8 9 | ||
| </occupation> | ||
| </determinant> | ||
| <determinant id="downdet" size="8"> | ||
| <occupation mode="ground" spindataset="0"/> | ||
| </determinant> | ||
| </slaterdeterminant> | ||
| </determinantset> | ||
| <jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes"> | ||
| <correlation elementType="C" size="8" cusp="0.0"> | ||
| <coefficients id="eC" type="Array"> | ||
| -0.137281409 -0.1032026175 -0.0857843003 -0.07105398747 -0.05719926375 | ||
| -0.04090373292 -0.0259365816 -0.01321962532 | ||
| </coefficients> | ||
| </correlation> | ||
| </jastrow> | ||
| <jastrow type="Two-Body" name="J2" function="bspline" print="yes"> | ||
| <correlation speciesA="u" speciesB="u" size="8"> | ||
| <coefficients id="uu" type="Array"> | ||
| 0.2969700506 0.2407083361 0.1830009217 0.1355563432 0.09514725057 0.06112611044 | ||
| 0.03450633959 0.01532305926 | ||
| </coefficients> | ||
| </correlation> | ||
| <correlation speciesA="u" speciesB="d" size="8"> | ||
| <coefficients id="ud" type="Array"> | ||
| 0.4704510359 0.3531940571 0.2579420961 0.1820538307 0.1211946391 0.07487030513 | ||
| 0.04028963542 0.01742251234 | ||
| </coefficients> | ||
| </correlation> | ||
| </jastrow> | ||
| </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="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml"> | ||
| <pseudo elementType="C" href="C.BFD.xml"/> | ||
| </pairpot> | ||
| <estimator type="flux" name="Flux"/> | ||
| </hamiltonian> | ||
| </qmcsystem> | ||
| <qmc method="vmc" move="pbyp"> | ||
| <parameter name="walkers" > 16 </parameter> | ||
| <parameter name="blocks" > 10000 </parameter> | ||
| <parameter name="steps" > 1920.0 </parameter> | ||
| <parameter name="subSteps" > 2 </parameter> | ||
| <parameter name="timestep" > 0.3 </parameter> | ||
| <parameter name="warmupSteps" > 100 </parameter> | ||
| </qmc> | ||
| </simulation> |
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