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J1Spin indexing issue #4612

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merged 8 commits into from
Jun 1, 2023
Merged

J1Spin indexing issue #4612

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c1bf7ec
Fix indexing issue
shivupa May 10, 2023
eb9d689
Format
shivupa May 24, 2023
d0a390e
cleaning
shivupa May 24, 2023
933423d
remove useless loop
shivupa May 24, 2023
e4defc9
Fix
shivupa May 24, 2023
4de4279
Clean up addFunc
shivupa May 25, 2023
5b2d327
Adding test
shivupa Jun 1, 2023
0574de9
Merge branch 'develop' into J1spin_indexing_fix
ye-luo Jun 1, 2023
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remove useless loop
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@shivupa
shivupa committed Jun 1, 2023
commit 933423de56681946e0e0e4952018ec5f64070915
8 changes: 2 additions & 6 deletions src/QMCWaveFunctions/Jastrow/J1Spin.h
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Original file line number Diff line number Diff line change
Expand Up @@ -165,12 +165,8 @@ struct J1Spin : public WaveFunctionComponent
for (int i = 0; i < Nions; i++)
{
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I don't see why loop i is even needed.
J1UniqueFunctors[source_type * NumTargetGroups + target_type]

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If there were more than one combination of i and j then afunc would be moved multiple times.

Looks like that is happening on line 160 😟

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Very true. target_type == -1 case seems broken. That needs to be sorted out when unifying J1 and J1Spin.

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Yeah not sure what I was doing in the past but this was definitely wrong. target_type should only be -1 for spin independent J1 so the radial jastrow builder should never call this function with target_type == -1. I now raise a runtime error if we ever hit that case.

Also, yes, no loop is even needed.

auto igroup = Ions.getGroupID(i);
if (igroup == source_type)
{
for (int j = 0; j < NumTargetGroups; j++)
if (j == target_type && J1UniqueFunctors[igroup * NumTargetGroups + j] == nullptr)
J1UniqueFunctors[igroup * Nelec + j] = std::move(afunc);
}
if (igroup == source_type && J1UniqueFunctors[igroup * NumTargetGroups + target_type] == nullptr)
J1UniqueFunctors[igroup * Nelec + target_type] = std::move(afunc);
}
}
}
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