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On the regular xtb documentation it can print out multiple properties, including bond orders, dispersion coefficients, and polarizability (https://xtb-docs.readthedocs.io/en/latest/properties.html?hig…
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Add an option to perform real-to-complex and complex-to-real FFTs with a kwarg, and use that to do the potentials as real arrays. Could also do dispatch on the eltype of f_real, but it's not compatibl…
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Are we ready to start submitting calculations? We have three molecule collections ready (solvated amino acids, dipeptides, and DES370K). We have agreement on the level of theory to use and what quan…
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for the sake of constructing half-filled fermion-Hubbard model, I need to define Hamiltonian in wanier basis. However, I can't find particle conservation in renormalizer.
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Hi,
I have some observations on the code of the FCI/helper_CI modules. I know coding is a highly personal thing so these are only mentioned in the hope they may be of interest and not in any way a…
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### Expected behavior
I should be able to JIT a qnode using JAX which uses the `qml.broadcast` function. The non-JITed version works (try commenting the JIT below). I suspect there is a numpy convers…
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I think the fixes we have for our CRAN warnings/errors, as well as the fix for #1405, are enough to warrant a patch release.
So filing this issue (along with the created milestone) for us to earmar…
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I see 2 structures of 2D-block matrix `LocalMatrix` and `MatrixBlock` in the new `module_hamilt`.
Maybe more details are needed to tell developers about how to use the two data structure, what they'…
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Hi, I am running a CELL_OPT simulation for a box of electrolyte solution. But I found the structure of the electrolyte solution was not changed through the simulation, i.e., only cell parameters were …
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Hello,
I am currently writing a function that calculates the total energy for an arbitrary number of gallium atoms in a cluster. The system is isolated (kgrid = [1,1,1]). However, for a 12 atom sy…