Jonathon Misiewicz
Jonathon Misiewicz
Psi4 does not have X2C analytic gradients. If a previous version of Psi4 let you calculate them, that was probably a bug, and they would not have agreed with the...
This bug was [fixed](https://github.com/psi4/psi4/pull/2200) in v1.4, so any X2C calculations in that version will be fine. X2C gradient or hessian calculations any earlier than that are not.
Seeing as there have been no further troubles, closing.
Thanks for the report. I ran into this issue today myself. To fix this reliably, you need to install ambit and Psi4 from scratch. This is a limitation of the...
Re-posting to say that we really need to eliminate `job_type`. Trying to figure out what `job_type none` does was not a pleasant experience.
Including [an iterate statement like this](https://github.com/evangelistalab/forte/blob/master/forte/orbital-helpers/mp2_nos.cc#L499-L501) is sufficient to make the crash occur, even when the actual contents of the function signature are commented out.
Even more specifically, a code fragment like this will trigger it: ``` for (int i = 0; i < nthreads; ++i) { Jab[i] = ambit::Tensor::build(CoreTensor, "Jvv aa", {navir_, navir_}); }...
Removing `default(none) shared(Jab)` will also cure the import problem, though I'm puzzled as to _why_.
I've experimented with a mockup of `ambit::Tensor`, and I can reproduce this so long as I call _any_ method of my `MockTensor` that takes a function argument. While it's slightly...
I just ran `aci-12`, and it passes locally. [output.txt](https://github.com/evangelistalab/forte/files/8365364/output.txt)