Jonathon Misiewicz
Jonathon Misiewicz
Psi4 supports users passing in wavefunctions to electronic structure computations. In practice, the user almost always passes a wavefunction as a means to pass in orbitals. Forte is a Psi4...
## Description Approve if you like tests that pass. ## Dev notes & details - [x] Fixed a test that https://github.com/psi4/psi4/pull/3138 broke - [x] Explains a magic number in said...
## Description In preparation for allowing `detci` to support symmetry broken displacements for frequencies, this PR streamlines the active space setting logic used by `detci`. Nothing should have changed except...
## Description Use `add_int` rather than a bland `add`. ## Status - [x] Ready for review - [x] Ready for merge
## Description Initial draft. Next step is going to be ensure more backwards compatibility... This will involve more complicated manipulations of the current module, probably. Mark III of this refactor...
## Description This PR reclassifies several variables in DPD from being integers to being something else - usually bools, although one case needs an enum. This is a small shard...
We recently had a user confused by the [threading documentation](https://psicode.org/psi4manual/master/external.html#threading), so that needs an overhaul as well: - In (3), change the sample code to only set the number of...