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Update input style for testset.
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@Hyeondeok-Shin
Hyeondeok-Shin committed Sep 14, 2023
1 parent 24a1465 commit bd157ad
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Showing 227 changed files with 1,938 additions and 2,020 deletions.
4 changes: 3 additions & 1 deletion tests/estimator/acforce/vmc.fast.in.xml
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Expand Up @@ -51,7 +51,7 @@
</group>
</particleset>
<wavefunction name="psi0" target="e">
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes">
<sposet_builder type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes">
<basisset name="LCAOBSet">
<atomicBasisSet name="Gaussian" angular="cartesian" type="Gaussian" elementType="C" normalized="no">
<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
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1.25722600000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
</coefficient>
</sposet>
</sposet_builder>
<determinantset>
<slaterdeterminant>
<determinant id="det_up" sposet="spo-up" size="5"/>
<determinant id="det_down" sposet="spo-dn" size="4"/>
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4 changes: 3 additions & 1 deletion tests/estimator/acforce/vmc.legacy.in.xml
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Expand Up @@ -51,7 +51,7 @@
</group>
</particleset>
<wavefunction name="psi0" target="e">
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes">
<sposet_builder type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes">
<basisset name="LCAOBSet">
<atomicBasisSet name="Gaussian" angular="cartesian" type="Gaussian" elementType="C" normalized="no">
<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
Expand Down Expand Up @@ -496,6 +496,8 @@
1.25722600000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
</coefficient>
</sposet>
</sposet_builder>
<determinantset>
<slaterdeterminant>
<determinant id="det_up" sposet="spo-up" size="5"/>
<determinant id="det_down" sposet="spo-dn" size="4"/>
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15 changes: 7 additions & 8 deletions tests/estimator/latdev/vmc.xml
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Expand Up @@ -45,14 +45,13 @@
</group>
</particleset>
<wavefunction name="psi0" target="e">
<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
<slaterdeterminant>
<determinant id="updet" size="1">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="downdet" size="1">
<occupation mode="ground" spindataset="0"/>
</determinant>
<sposet_builder type="bspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
<sposet type="bspline" name="spo_ud" size="1" spindataset="0"/>
</sposet_builder>
<determinantset>
<slaterdeterminant>
<determinant id="updet" group="u" sposet="spo_ud" size="1"/>
<determinant id="downdet" group="d" sposet="spo_ud" size="1"/>
</slaterdeterminant>
</determinantset>
<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
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15 changes: 7 additions & 8 deletions tests/estimator/skinetic/vmc.xml
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Expand Up @@ -38,14 +38,13 @@
</group>
</particleset>
<wavefunction name="psi0" target="e">
<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
<slaterdeterminant>
<determinant id="updet" size="1">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="downdet" size="1">
<occupation mode="ground" spindataset="0"/>
</determinant>
<sposet_builder type="bspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
<sposet type="bspline" name="spo_ud" size="1" spindataset="0"/>
</sposet_builder>
<determinantset>
<slaterdeterminant>
<determinant id="updet" group="u" sposet="spo_ud" size="1"/>
<determinant id="downdet" group="d" sposet="spo_ud" size="1"/>
</slaterdeterminant>
</determinantset>
<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
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17 changes: 8 additions & 9 deletions tests/estimator/sofk/allp_dat-h5.xml
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Expand Up @@ -38,15 +38,14 @@
</group>
</particleset>
<wavefunction name="psi0" target="e">
<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
<slaterdeterminant>
<determinant id="updet" size="1">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="downdet" size="1">
<occupation mode="ground" spindataset="0"/>
</determinant>
</slaterdeterminant>
<sposet_builder type="bspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
<sposet type="bspline" name="spo_ud" size="1" spindataset="0"/>
</sposet_builder>
<determinantset>
<slaterdeterminant>
<determinant id="updet" group="u" sposet="spo_ud" size="1"/>
<determinant id="downdet" group="d" sposet="spo_ud" size="1"/>
</slaterdeterminant>
</determinantset>
<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
<correlation elementType="H" size="8" cusp="1.0">
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15 changes: 7 additions & 8 deletions tests/estimator/sofk/pbyp_dat-h5.xml
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Expand Up @@ -38,16 +38,15 @@
</group>
</particleset>
<wavefunction name="psi0" target="e">
<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
<sposet_builder type="bspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
<sposet type="bspline" name="spo_ud" size="1" spindataset="0"/>
</sposet_builder>
<determinantset>
<slaterdeterminant>
<determinant id="updet" size="1">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="downdet" size="1">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="updet" group="u" sposet="spo_ud" size="1"/>
<determinant id="downdet" group="d" sposet="spo_ud" size="1"/>
</slaterdeterminant>
</determinantset>
</determinantset>
<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
<correlation elementType="H" size="8" cusp="1.0">
<coefficients id="eH" type="Array">
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15 changes: 7 additions & 8 deletions tests/io/restart/qmc_short.in.xml
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Expand Up @@ -39,14 +39,13 @@
</group>
</particleset>
<wavefunction name="psi0" target="e">
<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
<slaterdeterminant>
<determinant id="updet" size="4">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="downdet" size="4">
<occupation mode="ground" spindataset="0"/>
</determinant>
<sposet_builder type="bspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
<sposet type="bspline" name="spo_ud" size="4" spindataset="0"/>
</sposet_builder>
<determinantset>
<slaterdeterminant>
<determinant id="updet" group="u" sposet="spo_ud" size="4"/>
<determinant id="downdet" group="d" sposet="spo_ud" size="4"/>
</slaterdeterminant>
</determinantset>
<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
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15 changes: 7 additions & 8 deletions tests/io/restart/qmc_short.restart.xml
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Expand Up @@ -39,16 +39,15 @@
</group>
</particleset>
<wavefunction name="psi0" target="e">
<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
<sposet_builder type="bspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
<sposet type="bspline" name="spo_ud" size="4" spindataset="0"/>
</sposet_builder>
<determinantset>
<slaterdeterminant>
<determinant id="updet" size="4">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="downdet" size="4">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="updet" group="u" sposet="spo_ud" size="4"/>
<determinant id="downdet" group="d" sposet="spo_ud" size="4"/>
</slaterdeterminant>
</determinantset>
</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">
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13 changes: 6 additions & 7 deletions tests/io/restart_batch/qmc_short_batch.in.xml
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Expand Up @@ -39,14 +39,13 @@
</group>
</particleset>
<wavefunction name="psi0" target="e">
<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
<sposet_builder type="bspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
<sposet type="bspline" name="spo_ud" size="4" spindataset="0"/>
</sposet_builder>
<determinantset>
<slaterdeterminant>
<determinant id="updet" size="4">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="downdet" size="4">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="updet" group="u" sposet="spo_ud" size="4"/>
<determinant id="downdet" group="d" sposet="spo_ud" size="4"/>
</slaterdeterminant>
</determinantset>
<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
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15 changes: 7 additions & 8 deletions tests/io/restart_batch/qmc_short_batch.restart.xml
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Expand Up @@ -39,16 +39,15 @@
</group>
</particleset>
<wavefunction name="psi0" target="e">
<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
<sposet_builder type="bspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
<sposet type="bspline" name="spo_ud" size="4" spindataset="0"/>
</sposet_builder>
<determinantset>
<slaterdeterminant>
<determinant id="updet" size="4">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="downdet" size="4">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="updet" group="u" sposet="spo_ud" size="4"/>
<determinant id="downdet" group="d" sposet="spo_ud" size="4"/>
</slaterdeterminant>
</determinantset>
</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">
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13 changes: 6 additions & 7 deletions tests/io/restart_dmc/det_qmc_vmcbatch_dmcbatch_tm.in.xml
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Expand Up @@ -40,14 +40,13 @@
</group>
</particleset>
<wavefunction name="psi0" target="e">
<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="double">
<sposet_builder type="bspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="double">
<sposet type="bspline" name="spo_ud" size="4" spindataset="0"/>
</sposet_builder>
<determinantset>
<slaterdeterminant>
<determinant id="updet" size="4">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="downdet" size="4">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="updet" group="u" sposet="spo_ud" size="4"/>
<determinant id="downdet" group="d" sposet="spo_ud" size="4"/>
</slaterdeterminant>
</determinantset>
<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
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13 changes: 6 additions & 7 deletions tests/io/restart_dmc/det_qmc_vmcbatch_dmcbatch_tm.restart.xml
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Expand Up @@ -40,14 +40,13 @@
</group>
</particleset>
<wavefunction name="psi0" target="e">
<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="double">
<sposet_builder type="bspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="double">
<sposet type="bspline" name="spo_ud" size="4" spindataset="0"/>
</sposet_builder>
<determinantset>
<slaterdeterminant>
<determinant id="updet" size="4">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="downdet" size="4">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="updet" group="u" sposet="spo_ud" size="4"/>
<determinant id="downdet" group="d" sposet="spo_ud" size="4"/>
</slaterdeterminant>
</determinantset>
<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
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13 changes: 6 additions & 7 deletions tests/io/restart_dmc_disable_branching/det_qmc_vmcbatch_dmcbatch_tm.in.xml
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Expand Up @@ -40,14 +40,13 @@
</group>
</particleset>
<wavefunction name="psi0" target="e">
<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="double">
<sposet_builder type="bspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="double">
<sposet type="bspline" name="spo_ud" size="4" spindataset="0"/>
</sposet_builder>
<determinantset>
<slaterdeterminant>
<determinant id="updet" size="4">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="downdet" size="4">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="updet" group="u" sposet="spo_ud" size="4"/>
<determinant id="downdet" group="d" sposet="spo_ud" size="4"/>
</slaterdeterminant>
</determinantset>
<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
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13 changes: 6 additions & 7 deletions tests/io/restart_dmc_disable_branching/det_qmc_vmcbatch_dmcbatch_tm.restart.xml
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Expand Up @@ -40,14 +40,13 @@
</group>
</particleset>
<wavefunction name="psi0" target="e">
<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="double">
<sposet_builder type="bspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="double">
<sposet type="bspline" name="spo_ud" size="4" spindataset="0"/>
</sposet_builder>
<determinantset>
<slaterdeterminant>
<determinant id="updet" size="4">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="downdet" size="4">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="updet" group="u" sposet="spo_ud" size="4"/>
<determinant id="downdet" group="d" sposet="spo_ud" size="4"/>
</slaterdeterminant>
</determinantset>
<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
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13 changes: 6 additions & 7 deletions tests/io/save_spline_coefs/qmc_short.in.xml
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Original file line number Diff line number Diff line change
Expand Up @@ -39,14 +39,13 @@
</group>
</particleset>
<wavefunction name="psi0" target="e">
<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float" save_coefs="yes">
<sposet_builder type="bspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float" save_coefs="yes">
<sposet type="bspline" name="spo_ud" size="4" spindataset="0"/>
</sposet_builder>
<determinantset>
<slaterdeterminant>
<determinant id="updet" size="4">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="downdet" size="4">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="updet" group="u" sposet="spo_ud" size="4"/>
<determinant id="downdet" group="d" sposet="spo_ud" size="4"/>
</slaterdeterminant>
</determinantset>
<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
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13 changes: 6 additions & 7 deletions tests/io/save_spline_coefs/qmc_short.restart.xml
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Original file line number Diff line number Diff line change
Expand Up @@ -39,14 +39,13 @@
</group>
</particleset>
<wavefunction name="psi0" target="e">
<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
<sposet_builder type="bspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
<sposet type="bspline" name="spo_ud" size="4" spindataset="0"/>
</sposet_builder>
<determinantset>
<slaterdeterminant>
<determinant id="updet" size="4">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="downdet" size="4">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="updet" group="u" sposet="spo_ud" size="4"/>
<determinant id="downdet" group="d" sposet="spo_ud" size="4"/>
</slaterdeterminant>
</determinantset>
<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
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4 changes: 3 additions & 1 deletion tests/molecules/C2_pp/C2-H5-msd_no_precompute.wfj.xml
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Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
<?xml version="1.0"?>
<qmcsystem>
<wavefunction name="psi0" target="e">
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" href="C2.h5">
<sposet_builder type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" href="C2.h5">
<sposet basisset="LCAOBSet" name="spo-up" size="58">
<occupation mode="ground"/>
<coefficient size="58" spindataset="0"/>
Expand All @@ -10,6 +10,8 @@
<occupation mode="ground"/>
<coefficient size="58" spindataset="0"/>
</sposet>
</sposet_builder>
<determinantset>
<multideterminant optimize="no" spo_up="spo-up" spo_dn="spo-dn" algorithm="table_method">
<detlist size="240" type="DETS" nca="0" ncb="0" nea="4" neb="4" nstates="58" cutoff="1e-20" href="C2.h5"/>
</multideterminant>
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