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PR #2388 replaces most of the hand-coded one electron integrals with Libint2 calls, for code cleanliness and performance. However, some of the integrals we need are not provided by that library. We …
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## Expected behavior ##
When calculating the shape_parameter of an AtomGroup, provide error if the group is empty. This is best placed in `center_of_mass` and `center_of_charge` since all other fun…
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What quantities do we want to compute and include in the dataset? Energies and forces are of course essential, but there are other things we could also include. A good principle is that if it's chea…
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## General information
- Corrfunc version: 2.4.0
- platform: Ubuntu 22.04 LTS
- installation method: pip
## Issue description
When using "DDsmu" and "DDsmu_mocks" to compute counts on th…
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While trying to understand the framework for my Master-Thesis, I noticed a frequent use of for-loops throughout the code.
Usually such loops are quite inefficient and should be swaped out for matrix/…
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Hi,
I was comparing the DFT calculations of `PySCF` vs `Psi4`. Preferably, I wish to use `PySCF` as it has a better API in general. However, to my dismay, I discovered that `PySCF` could be as much…
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This is almost a "just send Arnaud an email asking" (or try to look up in papers) thing, instead of an "issue," but probably others would benefit if it was written in the documentation.
Off the top …
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Currently only 2D kernels are tested and when 3D kernels are tested the convergence
verifier fails.
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I'm trying to get familiar with xtb (v6.3.3). Everything seems to work fine, except for periodic systems.
Even with the inputs shown in the documentation, I cannot perform the calculation (single-poi…
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*Issue migrated from trac ticket # 172*
**component:** core_sequence | **priority:** major
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#### 2012-07-18 13:10:51: stephane.fartoukh commented
date: 2008.12
Please find below a complete symple…