Michelle Richer
Michelle Richer
Hi, @PaulWAyers @FarnazH, this is my modification to allow IOData to handle MO-basis RDMs. Thoughts? I will then add a wrapper to PyCI/PySCF and put it in IOData/Scripts, so that...
This PR adds nuclear gradients for the overlap integrals, the core Hamiltonian ($\hat{T} + \hat{V}_{ne}$) integrals, and the electron repulsion integrals, in the AO basis. I based this on pyscf...
There's a difference in some positive and negative signs in the outputs. ``` tests/test_libcint.py::test_integral[STO-6G-Be-Cartesian-AngularMomentum] GBASIS 0.000000000e+00+0.000000000e+00j, 0.000000000e+00+0.000000000e+00j, 0.000000000e+00+0.000000000e+00j 0.000000000e+00+0.000000000e+00j, 0.000000000e+00+0.000000000e+00j, 0.000000000e+00+0.000000000e+00j 0.000000000e+00+0.000000000e+00j, 0.000000000e+00+0.000000000e+00j, 0.000000000e+00+0.000000000e+00j 0.000000000e+00+0.000000000e+00j, 0.000000000e+00+0.000000000e+00j, 0.000000000e+00+0.000000000e+00j 0.000000000e+00+0.000000000e+00j, 0.000000000e+00+0.000000000e+00j, 0.000000000e+00+0.000000000e+00j...
https://github.com/theochem/ModelHamiltonian/blob/4d5d164477d02044cb113a00b948705773b64247/moha/api.py#L66 These functions, which do not use `self` or reference the parent object, should probably be free functions in `utils`, and then added to `__init__.py`.
Fix memory usage issue in `evaluate_density` (#121) by using an optimized `np.einsum`. ## Checklist - [x] Write a good description of what the PR does. - [x] Add tests for...
Add profiling capabilities to GBasis. By running `py.test [FILES] --profile` or `py.test [FILES] --profile-svg`, the test that is ran will be profiled and profile information (.prof) and optionally a heat...
Updates the README to be consistent with other QC-Devs projects. I moved the installation notes into the website and linked to it from the README. Since there is no release...