william-dawson
william-dawson
**Describe the bug** DFTB+ fails to compile with ELSI >= 2.9.0 (works with 2.8.2). **To Reproduce** Get DFTB+ from git `8adfba7ef4b7c9a3bca418bce0889fa92d99fca9` Download ELSI version 2.9.0: https://gitlab.com/elsi_project/elsi_interface/-/archive/v2.9.0/elsi_interface-v2.9.0.tar.gz Compile ELSI, and then...
Checklist - [x] Title of this PR is meaningful: e.g. "Adding my_nifty_package", not "updated meta.yaml". - [x] License file is packaged (see [here](https://github.com/conda-forge/staged-recipes/blob/5eddbd7fc9d1502169089da06c3688d9759be978/recipes/example/meta.yaml#L64-L73) for an example). - [x] Source is...
This pull request has dense implementations of each of the core matrix functions in terms of an eigensolver. This might be useful if you want to verify the accuracy of...
https://pubs.acs.org/doi/full/10.1021/acs.jctc.6b00626 I've tested this out so far and it seems really nice. It will definitely make it easier to integrate the code since you don't need to manage the convergence...
Apparantly SWIG can [automatically generate](http://www.swig.org/Doc4.0/Doxygen.html#Doxygen_translation_overview) documentation in python using the C++ Doxygen.
# Overview # In principle it should be able to follow similar polynomial expansions for the non-symmetric case. In particular, the Taylor series expansions or perhaps using the Pade approximations...
# Overview # NTPoly needs more sophisticated error controls. I think that [this paper](http://aip.scitation.org/doi/abs/10.1063/1.2826343) shows some possible way forward.
The solver parameters object would be a good place to store things like: * Did the calculation converge? * Did it converge from meeting the threshold or autostop? * What...
These changes appeared to be necessary for tests to pass with OneAPI 2023.2.0. "Fixes" in quotes because the code was correct as written before.
Essentially this would speed up the operation AD = B, where D is a diagonal matrix. My hope is that by putting this in the dense solvers, it can improve...