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I'm running into inconsistent behaviour when running a simple HF calculation on linux. See the below test which gets the one-electron integrals in the MO basis twice, and checks for consistency:
```
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### Describe the bug
I cloned and installed the current main branch from the repository and ran `pytest sklearn` out of curiosity and encountered a ValueError for the function `sklearn.externals._l…
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In GitLab by @KnowlesPJ on Nov 29, 2020, 09:26
_Merges non-hermitian -> master_
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**Describe a change that would improve the code base**
We should make sure that this implementation is as clear as possible.
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Could you please give an example about it in Eigen or Armadillo format? It's hard for me to understand how to add shifts_f and access eigenvalues. Thanks a lot.
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In case of computations at finite temperature, the energy is not variational wrt the orbitals, which makes it harder to compute derivatives such as forces. We should instead compute the free energy, w…
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Does MPB cite any papers that describe how it formulates and discretizes its operator of which it finds the eigenvalues?
Several papers take common Maxwell operator formulations and "upgrade" them …
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**CC:** @trilinos/anasazi, @mhoemmen
## Next Action Status
PR #2621 merged on 4/24/2018 that re-enables the tests `Anasazi_Epetra_ModalSolversTester_MPI_4` and `Anasazi_Epetra_OrthoManagerGenTe…
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Eigenvalue decomposition of a positive-definite Hermitian matrix is a special case of SVD. However, svd returns the singular values in descending order, where as eig returns them in ascending order. T…
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At present there are a variety of special structured matrix types - diagonal, bidiagonal, tridiagonal, symtridiagonal, banded, triangular, hessenberg, symmetric, hermitian, sparse CSC, and so on - in …