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The formula for robustified Hessian in Ceres ([here in docs][1]) follows Triggs. When trying to understand how it's derived, I found [this question][2] on math.SE: another guy was trying to derive it …
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Hi!
I was trying to compute the Hessian with ROHF for a molecule by
```python
import pyscf.gto
import pyscf.scf
mol = pyscf.gto.Mole()
mol.atom = "mol_relaxed.xyz"
mol.basis = {"C": "cc-p…
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Thank you, first of all, for the excellent software.
I am having a fascinating time exploring NAB and working with some PDB files. This post is more of a question rather than an issue with the prog…
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I'm not certain if this is an issue with bridgestan or coming from somewhere else in the toolchain, but if I install gxx from conda-forge, install bridgestan from pypi, and then compile a model reques…
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For Hessians, one can exploit symmetry in order to further reduce the number of computations that are necessary by finding and using a star coloring.
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Arrays are used everywhere in the code generated by RooFit, so this needs to be supported also in Hessian mode.
Reporducer:
```c++
#include
double roo_func_wrapper_0(double* params) {
dou…
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In `ADNLPModels.jl`, we currently use column coloring to determine the seeds required to compute compressed Jacobians and Hessians.
Column coloring doesn’t exploit the symmetry of the Hessian and c…
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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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This example currently fails:
```julia
julia> import ForwardDiff, Tapir
julia> using DifferentiationInterface
julia> b = SecondOrder(AutoForwardDiff(), AutoTapir());
julia> hessian(sum…
yebai updated
1 month ago
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Dear Ksenis,
It is possible to get Hessian calculation in QM?