Laurent Lemmens
Laurent Lemmens
Right now, we can only calculate integrals over all-Cartesian ShellSets with Libcint. The problem with the initial development of this interface was that Libcint makes a distinction (`_cart` vs `_sph`)...
While working on #416, I noticed that OO-DOCI was not yet re-enabled.
**Describe the feature you'd like** In #526, the old python-bound 'applications' were removed. Hence, we are currently in a state in which we do not test any of the gqcpy...
**Describe the current state of a part of the code** Currently, the include header `gqcp.hpp` has to be manually updated every time a new file is added or if a...
We already have several first-quantized operators, like `Overlap`, `Kinetic`, etc., which can be expressed in a single-particle basis. > However, when we would like to perform magnetic calculations in a...
**Short description** This PR will gather work related to the implementation of the Lambda-CCSD equations and CC 1- and 2-DMs. **To do** - [ ] (if applicable, when creating new...
I've been thinking about the initialization of the SCF environments recently. Currently, we offer three named ways to initialize and set up SCF environments: https://github.com/GQCG/GQCP/blob/3fa1179ad40829d46d642c670e0f400e96942467/gqcp/include/QCMethod/HF/GHF/GHFSCFEnvironment.hpp#L90-L108 https://github.com/GQCG/GQCP/blob/3fa1179ad40829d46d642c670e0f400e96942467/gqcp/include/QCMethod/HF/GHF/GHFSCFEnvironment.hpp#L119-L140 https://github.com/GQCG/GQCP/blob/3fa1179ad40829d46d642c670e0f400e96942467/gqcp/include/QCMethod/HF/GHF/GHFSCFEnvironment.hpp#L153-L164 However, I'm not...
#838 was merged without addressing some issues: - [ ] Fix Jupyter notebook titles and subtitles - [ ] Address Colab & Binder notebooks in `website/examples/README.md` - [ ] Merge...
There's a great note in #783 that we should convert into real documentation on our website.