core: Fixed ELC potential difference prefactor + test #3310
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@@ Coverage Diff @@
## python #3310 +/- ##
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+ Coverage 86% 86% +<1%
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Files 536 536
Lines 25564 25564
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+ Hits 21995 22000 +5
+ Misses 3569 3564 -5
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RudolfWeeber
approved these changes
Nov 14, 2019
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Yes, I fixed both. Now ELC has an independent test and mmm2d is checked against ELC. So for this particular situation there is a test now. |
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3310: core: Fixed ELC potential difference prefactor + test r=RudolfWeeber a=fweik Description of changes: - When using ELC/MMM2d with potential boundary conditions, one of the correction factors was over-counted resulting in wrong energies. The other term in the correction in L 348 of elc.cpp also looks suspicious, but I could not find a straight forward way to test that. All of this code should only be used with the utmost caution. Co-authored-by: Florian Weik <fweik@icp.uni-stuttgart.de>
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Description of changes:
of the correction factors was over-counted resulting in wrong energies.
The other term in the correction in L 348 of elc.cpp also looks suspicious,
but I could not find a straight forward way to test that. All of this code should
only be used with the utmost caution.