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i get an error when trying to calculate the hessian. it works fine with the usual code, but breaks when i import gpu4pyscf.
regular pySCF:
```python
In [1]: from pyscf import gto
...: from …
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I mentioned on the meeting yesterday that I am getting strange meshes when using `RiemannianMetric.compute_anisotropic_dwr_metric` and I haven't been able to get to the bottom of it.
I have 2 progn…
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```python
from jax import hessian
from jax.random import PRNGKey, gamma
key = PRNGKey(1)
hessian_sample = hessian(gamma, argnums=(1,))
# NotImplementedError: Differentiation rule for 'random_ga…
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Version (2019-07-25), Chapter 5, Section 5.7:
By definition, the hessian in equation 5.147 is always symmetric, I suggest you first properly define the hessian (like in 5.171) and then explain how t…
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Shall we use a bordered hessian??
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I'm wondering if it's possible to store gradients and hessians in a qcschema. The docs do [mention this](https://molssi-qc-schema.readthedocs.io/en/latest/spec_components.html?highlight=gradient#retu…
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Hello All
I am a new user with little experience with cpp so be nice to me.
obj$fn and obj$gr in TMB examples return the function value to minimize, and its gradient.
obj$he() is there too, and it s…
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The Hessian matrix could also be evaluated using finite difference method.
- Some info could be taken from https://en.wikipedia.org/wiki/Finite_difference#Relation_with_derivatives
- The matrix …
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I'm having some performance issues with a modestly sized model (37 parameters). The fitting takes a rather long time and profiling revealed that 80% of time time is spend in calling ``coveranciance_ma…
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Based on clad discussion #780. We assume the current computations of a Jacobian and Hessian are returned as a dense matrix. We wish to augment the API to allow sparse representations of the Jacobian…