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Implement test for bonded p3m short range ia #2684

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RudolfWeeber opened this issue Apr 9, 2019 · 2 comments · Fixed by #2718
Closed

Implement test for bonded p3m short range ia #2684

RudolfWeeber opened this issue Apr 9, 2019 · 2 comments · Fixed by #2718
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@RudolfWeeber
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@christophlohrmann
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can do

@fweik
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fweik commented Apr 10, 2019

I think after #2512 is merged, this should just subtract the coulomb short range part, independent of what method is active. This will be Coulomb::calc_pair_force from coulomb_inline.hpp.

@christophlohrmann christophlohrmann mentioned this issue Apr 12, 2019
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bors bot added a commit that referenced this issue Apr 12, 2019
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@fweik @jngrad
Merge #2718
51e344c 
2718: 2684 coulomb sr test r=fweik a=christophlohrmann

Fixes #2684 and also the way charges and the coulomb prefactor are used in Coulomb energy/force pair calculations 

Description of changes:
 - 


PR Checklist
------------
 - [x] Tests?
   - [x] Interface
   - [ ] Core 
 - [x] Docs?


Co-authored-by: Christoph Lohrmann <[email protected]>
Co-authored-by: Florian Weik <[email protected]>
Co-authored-by: Jean-Noel Grad <[email protected]>
@bors bors bot closed this as completed in #2718 Apr 12, 2019
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2684 coulomb sr test christophlohrmann/espresso
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@RudolfWeeber @fweik @christophlohrmann