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Fix an error in the Hartree potential #196

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merged 2 commits into from
Aug 8, 2023

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timcallow
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There was an issue in the calculation of the Hartree potential, because the summation of the upper and lower parts of the integral was not correctly syncronised. This fixes that issue.

N.B. this changes all results, so tests also have to change.

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codecov bot commented Aug 8, 2023

Codecov Report

Merging #196 (f414947) into develop (bb981c0) will decrease coverage by 0.08%.
The diff coverage is 75.00%.

@@             Coverage Diff             @@
##           develop     #196      +/-   ##
===========================================
- Coverage    91.83%   91.76%   -0.08%     
===========================================
  Files           14       14              
  Lines         2389     2391       +2     
===========================================
  Hits          2194     2194              
- Misses         195      197       +2     
Files Changed Coverage Δ
atoMEC/staticKS.py 95.57% <75.00%> (+0.01%) ⬆️

... and 1 file with indirect coverage changes

@timcallow timcallow merged commit 7f4164d into atomec-project:develop Aug 8, 2023
3 of 5 checks passed
@timcallow timcallow deleted the fix_hartree_error branch August 8, 2023 11:26
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