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change product to hardcoded number fixes #1012 fixes #998 fixes #997 #1051

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@james-qbraid james-qbraid commented Jun 11, 2024

I had the same compilation error as reference in #1012 , #998, and #997.

This is clearly some sort of bug in gcc as it is clearly passing an array to product.

Unless I am misunderstanding something, changing to hardcoded numbers should not pose a problem. If desired, I could also do the explicit product. e.g. (2*ewaldCutD(1) + 1)*(2*ewaldCutD(2) + 1)*(2*ewaldCutD(3) + 1)

Closes #1012
Closes #998
Closes #997

@james-qbraid james-qbraid force-pushed the remove_product_from_allocation branch from e77d458 to a6aeb3f Compare June 11, 2024 16:39
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If these arrays were allocated with the right dimensions there is no need at all to specify the shape.

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James H. Brown and others added 4 commits June 11, 2024 19:26
…-lab#998 fixes grimme-lab#997

Signed-off-by: James H. Brown <james.h.brown@dartmouth.edu>
….harry.brown@gmail.com>

Signed-off-by: James H. Brown <james.h.brown@dartmouth.edu>
Co-authored-by: Sebastian Ehlert <28669218+awvwgk@users.noreply.github.com>
Signed-off-by: James H. Brown <james.h.brown@dartmouth.edu>
Co-authored-by: Sebastian Ehlert <28669218+awvwgk@users.noreply.github.com>
Signed-off-by: James H. Brown <james.h.brown@dartmouth.edu>
@james-qbraid james-qbraid force-pushed the remove_product_from_allocation branch from f013021 to c17e46f Compare June 11, 2024 23:26
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If these arrays were allocated with the right dimensions there is no need at all to specify the shape.

I agree. Didn't know if you wanted them explicitly defined for some reason.

@james-qbraid james-qbraid requested a review from awvwgk June 12, 2024 00:29
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Thanks for sharing. Looks good to me now.

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xtb-6.7.0/src/gfnff/gfnff_eg.f90 compilation error xtb compialtion failure ...
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