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Extract inner cri calc into separate subroutine #349

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Extract inner cri calc into separate subroutine #349

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11f1dce
Extract inner cri calc into seperate subroutine
connoraird Apr 25, 2024
0bf5355
Update count calculation to allow running the loop indices out of ord…
connoraird Apr 26, 2024
3f2bd85
Refactor m_kern_exx_eri to call cri_eri_inner_calculation
connoraird Apr 26, 2024
40b66c5
Passing in correct nsf index
connoraird Apr 26, 2024
c447caf
Account for looping from 1 to length i.e. missing one iteration
connoraird Apr 29, 2024
1237b73
Use temporary array to store backup values inside threaded regions
connoraird Apr 29, 2024
596b58c
Fix compiler errors
connoraird Apr 29, 2024
a6ed706
Use pointer array instead of directly counting iterations
connoraird Apr 29, 2024
f1a2c74
Change pointer param to inout and type to target
connoraird Apr 29, 2024
aa98367
Add one to count to prevent repeating store indices
connoraird Apr 29, 2024
19bee0d
Swap store_eris_inner dimensions to match loops
connoraird Apr 29, 2024
f9b048f
Pass correct multiplier into shared cri and eri subroutine
connoraird Apr 30, 2024
7accbd9
Add dv back in to signature
connoraird Apr 30, 2024
71f6a79
Fix incrementing counter
connoraird May 1, 2024
546d61c
Tidy up m_kern_exx_eri and correct phi_k index in cri_eri_inner_calcu…
connoraird May 15, 2024
2876497
Add mac homebrew system.make
connoraird May 17, 2024
0a1372b
Tidy up cri omp call and add omp parallel to eri kernel
connoraird May 17, 2024
ec4f1d9
WIP add omp threading tojb_loop for ei kernel
connoraird May 20, 2024
c0e36f6
Remove unused variables and comments
connoraird May 21, 2024
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