RASSI: Fix bug with combining MS and SS files
Combining files (JobMix or h5) of *MS-CASPT2 and SS-CASPT2 in a single RASSI produced bogus results because the effective Hamiltonians were not properly merged. This should fix it at least in some cases.
Also added a StAverage = n
keyword to RASSCF, equivalent (and incompatible with) CIRoot = n n 1
. I was tired of explaining how CIRoot
works to students who only need the simpler form.
-
Documentation updated or not needed. -
Test created or not needed. -
Attribution in source files and CONTRIBUTORS.md
updated if necessary.