EOMCC Einstein + Rot. Strength + Tests #2525
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How did you obtain the units? When I look at the code (I can't find my notes on the Einstein coefficients), in SI, I get: |
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That's right. I made three different mistakes in the units (missed the section you pointed out, didn't realize you were converting to not from SI at the end, and mixed up the probability-from-mean-intensity definition vs. the probability-from-energy-density definition of the Einstein B.) Documentation updated. |
loriab
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excellent idea on the qcvars saver
| ### Transition checks | ||
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| test_data = { # TEST | ||
| "ROOT 0 (B1) -> ROOT 0 (A2)": {"OSCILLATOR STRENGTH (LEN)": 0.00407528, "EINSTEIN A (LEN)": 3.86413231e+07, "EINSTEIN B (LEN)": 1.36907729e+18}, # TEST |
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I hate to suggest it now, but what are your thoughts on ROOT n (h) always meaning all-root ordering and ROOT n OF (h) always meaning within-symmetry-ordering?
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I hate to admit it now, but that is cleaner.
We're keeping "ROOT n OF (h)", but do you want "ROOT n (h)" notation, to boot?
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"OF" or "IN", do you think?
do you want "ROOT n (h)" notation, to boot?
I don't know. may as well for now. up to you.
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You're right, "IN" is better.
I think the plan for right now is to keep with the current notation, then have a cleanup PR once the series is over (we're very close), where switch all excited state variables to "IN" notation and add the new "ROOT n (h)" notation as well.
| .. psivar:: CCname ROOT n (h) -> ROOT m (i) EINSTEIN B (LEN) | ||
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| The Einstein B coefficient, the stimulated emission 'probability' | ||
| in terms of energy density. Units are in [m^3 / J / s^2]. |
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I periodically forget this, but we now try to save qcvars in au for compatibility with QCSchema and to avoid unit conversion error. I should plan on a pass (before v1.6) to switch to au. But that'll involve tests to check pint can to the au -> SI conversion easily. For now, it's great to get these saved and in at least one set of known units :-)
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Reminder that this PR could use @lothian review now that the units are clarified. |
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I rebased the PR. In addition to eliminating the redundant argument, I did some |
* Fix bad print in CCLambda. Expose quantities Py-side for test purposes. * Update docs * Forgot some variables * Update references * Correct units * Loosen conv. crit. * Remove MintsHelper from arg list * Const * More const
* Fix bad print in CCLambda. Expose quantities Py-side for test purposes. * Update docs * Forgot some variables * Update references * Correct units * Loosen conv. crit. * Remove MintsHelper from arg list * Const * More const
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Description
This PR exposes Einstein Coefficients and Rotary Strengths to
psivar. As of this PR, cc tests 1-33, 35-45, 47, 49-53, 55-56 are ported. Four tests to go.I'm not ultimately happy with these tests (see the six issues I filed this evening), but it's as good as we have right now.
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