GQCP
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GQCG
The Ghent Quantum Chemistry Package for electronic structure calculations
**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...
**Short description** This PR provides `Singularity` definition files to build images from scratch instead of depending on Docker images. **Related issues** Closes #1003. **To do** - [ ] (if applicable,...
**Short description** This PR will focus on providing Sylabs.io cloud support for Singularity containers. **Related issues** When converting our Docker files to Singularity containers, we encounter difficulties with hanging kernels...
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.
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...