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Hi,
Please let me know if the current code setup is working.
I tried to install mmd and tried to run a simple script from the examples, but it throws me an error,
python sample-input.py
/h…
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**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 the diagonal.
Other ba…
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It would be good to toggle on or off real vs complex arithmetic.
Right now we (for the most part) treat everything as complex-valued, because the goal at the time was to allow for real-time electro…
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There's a lot of steps in the grand Libint2 project, so here's a place to organize and update progress. Also, this is a place to see if there's a conda package configured to test each step. Table at t…
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While adding `Operator::erf_nuclear`/`Operator::erfc_nuclear` integrals to Psi4 (https://github.com/psi4/psi4/pull/2473), I noticed that the results from `libint2` don't agree with what WolframAlpha (…
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Gradcheck for `mmd` routine seems to work fine, however, the general setup of overlap requires large tolerances [1]. Furthermore, PyTorch Jacobian and numerical Jacobian do not match correspondingly […
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Calculation of hessian matrix does not work with McMurchie-Davidson implementation.
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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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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 …