Fix reciprocal polarization energy with PME#33
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andysim wants to merge 1 commit intoTinkerTools:releasefrom
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Fix reciprocal polarization energy with PME#33andysim wants to merge 1 commit intoTinkerTools:releasefrom
andysim wants to merge 1 commit intoTinkerTools:releasefrom
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This is now fixed. The code is somewhat different for the "energy only" vs. "energy & gradient" routines. In the "energy only" versions the "f" factor (ie, electric/dielec) is applied to the final energy value after the accumulation loop. In the "energy & gradient" versions, "f" is applied to the "fphi" potential and field values, and then propagates through the full energy and gradient loops. |
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Great, thanks Jay. Given the different code paths, perhaps I should add extra analyze tests with 'E' and 'EV' to test both energy and gradient routines. |
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The reciprocal polarization energy was missing the Coulomb constant, which is fixed by this patch. I added the factor as
electric / dielec, but I noticed that many places, like this, onlyelectricis used.I also had to roll back this change or the code gets stuck in an infinite loop on my laptop (macOS 10.12, gfortran 7.1).