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**Describe the bug**
The numerical gradient with respect to the coordinates of atom 1 and 2 differs from the analytical gradient in the case of GFN1-xTB and GFN2-xTB with about 10^(-2) au. Starting f…
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I've invited you all for the pyModular library: https://github.com/aatmdelissen/pyModular. We could use this library to demonstrate some simple topology optimization problems.
A simple compliance e…
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### Is there an existing feature request for this?
- [X] I have searched the existing issues
### Describe the Feature
dbt should know about *metrics*. A metric is a timeseries aggregation ove…
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I fit a continuous time model to experimental data - one feature and 3 control variables. The model does very well on the training data. However, when I use the model to simulate a test case it does p…
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I have been running some simple test simulations with SHARC+OpenMOLCAS. The system I have been practicing on is H2 in the lowest excited triplet state, where the molecule rapidly dissociates. I am try…
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The problem with numerical differentiation is I need to set the dx value, this could affect the mass calculated quite a lot.
This is why I want to find analytical expressions for the differentiati…
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Hello, thanks for sharing this nice work! I am interested in using this package to solve one problem I am working on. I have following questions:
(1) I see that in the example, it is possible to use …
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Hi,
Thank you for nice package. It's very useful.
But I have a question. How dose SciANN model calculate differentiation the constraint equations?
In practical, it needs two values to calculate d…
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Hi:
I want to use some Measurements variable in optim problem.
but have some error,how do I handle it,wish to get reply
using Measurements,Optim
f(x)=(1.0 - x[1])^2 + 100.0 * (x[2] - x[1]^2)^2
…
hzgzh updated
3 years ago
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bc.. The patch implements basic numerical differentiation of order 1 and 2 via
central finite differences.
Unfortunately, it only works via evalf(subs={}) since the Derivative class
provides no way t…