xdvriend
xdvriend
**Describe the bug** When retrieving the overlap matrix from GQCP in the cc-pvdz basis set, the resulting overlap matrix does not look as expected. It does not have ones on...
**Short description** We had to disable the condo tests in order to perform some calculations. This PR will re-enable them and fix all failing tests.
In smaller basis sets and systems, stability analysis sometimes falls into an infinite loop due to the rotation being too large. It would thus be beneficial to add a step...
Momentarily, the complex Spinor basis is the only basis that can quantise these operators by using the python bindings. In line with the current research in the group, it would...
Equation 54 from the [2021 paper by Hugh Burton](https://doi.org/10.1063/5.0045442) describes a transition 2DM matrix. Just like with the transition 1DM, we should be able to write down a 2DM with...
For the constrained entanglement research we need a new feature: the ability to calculate the mutual information between sites of the Hubbard model. This feature has not yet been implemented...
On request by @guacke, I opened this issue to move the GQCP-dev docker files back to this repository. Doing so would allow us to more easily close development related Devos...
In recent changes, Libint added some less frequently used basis sets to their library. (sto-6g,...) It might thus be beneficial for GQCP to upgrade our libint dependancy to the latest...
- [ ] Start from the Docker container to get started developing GQCP. - [ ] Add an additional section: Custom builds of GQCP. This should detail the CMake options...
In order to implement the mutual information (#876) we need the ability to calculate 3- & 4-DM elements in a spin resolved ONV basis, which is currently only possible in...