Jonathon Misiewicz
Jonathon Misiewicz
## Description **What?** This PR creates the `IrrepedVector` class template. The `Vector` and `IntVector` classes now inherit from this, adding on methods that only make sense for that particular template...
## Description Remove a now-meaningless validation step in `detci`. ## Status - [x] Ready for review - [x] Ready for merge
The `DFHelper` class needs to be documented so that developers know what problem this class is trying to solve, what its methods do, and what standard usage is. I know...
As discussed in #2204, Psi's current second-order SCF technology is the straightforward Newton-Raphson approach. This is prone to fail in cases where the MO hessian has a small, negative eigenvalue...
[Feature request carried forward from forums](http://forum.psicode.org/t/using-psi4-for-excited-state-optimization-with-root-following/2546/6). Some technology in Psi's excited state methods to follow a particular state. See QChem methods in the link.
@psi-rking @AlexHeide The following input file is killed after the first gradient: ``` memory 500 mb set basis 6-31g** set optking { opt_coordinates = cartesian } molecule chcl { Cl...
Carried forward from forum report [here](http://forum.psicode.org/t/how-to-copy-orbitals-from-cas-wfn-to-scf-wfn/2541/7). Previously, `fchk` could be used to save CASSCF natural orbitals to an FCHK file, and there's at least some demand for that. Figure out...
Now that OCC densities are on the wavefunction (#2072) test whether OCC works with FCHK now. Enable them if they do, and add a test.
This issue is a code cleanup wishlist. Please place a code cleanup issue here if you see it in a PR, but fixing it would be outside the scope of...
The following command fails for me on Mac: `pytest test_detci_opdm.py test_molden_writer.py::test_H2O_molden[orbso_detci]` as the CI for molden test fails to converge on Mac with current master. The test passes when `test_detci_opdm.py`...