Use the correct decoherence correction by default#104
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danielhollas merged 2 commits intomasterfrom Apr 27, 2022
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Due to the error in the equation in the original paper, the decoherence correction was not implemented correctly (never take anything for granted!). This was already fixed in commit c7b342b, here we switch the use of correct formula by default. To reproduce old results, add correct_decoherence=.false. in the input file in namelist sh. Thanks to Basile Curchod and Antonio Prlj for catching this!
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@suchanj I believe you did a bit of testing on this and found that it didn't have a huge effect, right? Once I am done with all the refactor, I will test the SH code thoroughly again against the molecular Tully model molecules from Basile. |
Codecov Report
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## master #104 +/- ##
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Coverage 91.73% 91.73%
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Files 42 42
Lines 5829 5829
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Hits 5347 5347
Misses 482 482
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Yes, the limited testing proved no major deviations between new and old decoherence treatment. |
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@suchanj FYI I am merging this to master for later testing, hopefully by the end of this week or next week. |
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Due to the error in the equation in the original paper, the decoherence correction was not implemented correctly
(never take anything for granted!).
This was already fixed in commit c7b342b, here we switch the use of correct formula by default.
To reproduce old results, add
correct_decoherence=.falsein the input file in namelistsh.Thanks to Basile Curchod and Antonio Prlj for catching this!