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H, wfn2 = psi4.hessian('b3lyp', return_wfn=True)
wfn2.to_file()
Traceback (most recent call last):
File "/root/.pycharm_helpers/pydev/pydevconsole.py", line 364, in runcode
coro = func()
…
wszs updated
10 months ago
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Imported from SourceForge on 2024-07-07 20:55:30
Created by **[ncwerons](https://sourceforge.net/u/ncwerons/)** on 2019-05-13 08:50:11
Original: https://sourceforge.net/p/maxima/bugs/3553
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Hi,
I…
rtoy updated
2 months ago
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The function [`add_mode_monitor`](https://meep.readthedocs.io/en/latest/Python_User_Interface/#mode-decomposition) used for eigenmode decomposition seems to produce non-reciprocal S-parameters as demo…
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@mlange05 , @navjotk , @ggorman
There is a lot of new finite difference functions (not one liners) required for the adjoint TTI. You can see it in the new notebook. Do you think we want to keep the s…
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I was looking at the internals of CWT to understand why it takes the integral of the wavelet here:
https://github.com/PyWavelets/pywt/blob/20f67abac3364f87dfa0136338a27444f121597d/pywt/_cwt.py#L125…
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### Information
- [ ] Question
- [x] Suggestion
- [ ] Other: ...
The trapezoid and rectangle methods are known to be very imprecise and computationally expensive compared to the error they pro…
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Compute the parameter gradient for orbital rotations the the gradient test method. There may need to be a Jastrow factor so the global-to-local index of the orbital rotation parameters does not start…
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I would like to be able to control the finite difference scheme used, i.e. forward, backward or central. Depending upon the PDE, we normally use a custom scheme, e.g. advection --> backwards, diffusio…
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I needed acceleration data from velocity, so as a matter of course I went the lazy route and did 'differentiate' on the Stream before doing anything else. However, after some later mucking around I di…
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In order to avoid cluttering up the discussion of #762 (Enc/Dec and Randomness handling), I figured I'd create a new issue to (a) help myself get my thoughts straight on the various mappings/encodings…