Negative scale on single root node

[stigrj]

• [x] Switch to single root PBC
• [x] Make tests pass
• [x] Set restrictions on world parameters when running PBC
• [x] Cleanup

[codecov[bot]]

Codecov Report

Base: 63.17% // Head: 63.12% // Decreases project coverage by -0.04% :warning:

Coverage data is based on head (5983b81) compared to base (2d71035). Patch coverage: 87.30% of modified lines in pull request are covered.

:exclamation: Current head 5983b81 differs from pull request most recent head c792e72. Consider uploading reports for the commit c792e72 to get more accurate results

Additional details and impacted files

```diff @@ Coverage Diff @@ ## master #197 +/- ## ========================================== - Coverage 63.17% 63.12% -0.05% ========================================== Files 174 174 Lines 13077 13100 +23 ========================================== + Hits 8262 8270 +8 - Misses 4815 4830 +15 ``` | [Impacted Files](https://codecov.io/gh/MRChemSoft/mrcpp/pull/197?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft) | Coverage Δ | | |---|---|---| | [src/operators/DerivativeConvolution.cpp](https://codecov.io/gh/MRChemSoft/mrcpp/pull/197/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL29wZXJhdG9ycy9EZXJpdmF0aXZlQ29udm9sdXRpb24uY3Bw) | `0.00% <0.00%> (ø)` | | | [src/operators/DerivativeConvolution.h](https://codecov.io/gh/MRChemSoft/mrcpp/pull/197/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL29wZXJhdG9ycy9EZXJpdmF0aXZlQ29udm9sdXRpb24uaA==) | `0.00% <0.00%> (ø)` | | | [src/operators/HelmholtzOperator.h](https://codecov.io/gh/MRChemSoft/mrcpp/pull/197/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL29wZXJhdG9ycy9IZWxtaG9sdHpPcGVyYXRvci5o) | `50.00% <0.00%> (-50.00%)` | :arrow_down: | | [src/operators/MWOperator.h](https://codecov.io/gh/MRChemSoft/mrcpp/pull/197/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL29wZXJhdG9ycy9NV09wZXJhdG9yLmg=) | `75.00% <ø> (-5.00%)` | :arrow_down: | | [src/trees/BoundingBox.h](https://codecov.io/gh/MRChemSoft/mrcpp/pull/197/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL3RyZWVzL0JvdW5kaW5nQm94Lmg=) | `100.00% <ø> (+15.38%)` | :arrow_up: | | [src/operators/PoissonOperator.cpp](https://codecov.io/gh/MRChemSoft/mrcpp/pull/197/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL29wZXJhdG9ycy9Qb2lzc29uT3BlcmF0b3IuY3Bw) | `78.57% <40.00%> (+35.09%)` | :arrow_up: | | [src/trees/MWTree.h](https://codecov.io/gh/MRChemSoft/mrcpp/pull/197/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL3RyZWVzL01XVHJlZS5o) | `72.41% <50.00%> (ø)` | | | [src/trees/MWNode.cpp](https://codecov.io/gh/MRChemSoft/mrcpp/pull/197/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL3RyZWVzL01XTm9kZS5jcHA=) | `79.91% <72.50%> (-0.80%)` | :arrow_down: | | [src/trees/BoundingBox.cpp](https://codecov.io/gh/MRChemSoft/mrcpp/pull/197/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL3RyZWVzL0JvdW5kaW5nQm94LmNwcA==) | `79.78% <83.33%> (-1.44%)` | :arrow_down: | | [src/treebuilders/ConvolutionCalculator.cpp](https://codecov.io/gh/MRChemSoft/mrcpp/pull/197/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL3RyZWVidWlsZGVycy9Db252b2x1dGlvbkNhbGN1bGF0b3IuY3Bw) | `95.30% <84.61%> (-0.13%)` | :arrow_down: | | ... and [32 more](https://codecov.io/gh/MRChemSoft/mrcpp/pull/197/diff?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft) | | Help us with your feedback. Take ten seconds to tell us [how you rate us](https://about.codecov.io/nps?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft). Have a feature suggestion? [Share it here.](https://app.codecov.io/gh/feedback/?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft)

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[stigrj]

I can't remember, @bjorgve , were we supposed to keep the [-1,1] possibility for the zero-scale reaching operator? Or should PBC always be done on [0,1]?

[bjorgve]

Both [-1, 1] and [0, 1] is better, but [0, 1] is fine.

[bjorgve]

@stigrj can you think about a solution for VAMPyRs build prec in the operator constructions?

[bjorgve]

The apply_near_field does not appear to work as expected for negative scale operators.

[stigrj]

Dead end