Initial adding of cfour's options to read_options
Set up a subdirectory in tests so that all the cfour tests won't be mixing with pure-psi tests
psi4 can sandwich cfour. at present extent, all cfour commands coming through the cfour_literal option.
enable collection of c4 output to p4 outfile unbuffered simultaneous with collection in a variable for analysis. add test cases.
Various expansions of cfour test suite. OS/SS variables not using corelation in their names for now. added singles variable in one place to occ/manager but this should be standardized further. redirected mp3 rohf to detci.
All current c4 test cases work, get psi variables, access all options from c-side
Better py-side options processing, zmat writing. Several types of psi4 molecules transferable to c4. working in literal and some direct mol/options modes.
Clean-up
Update cfour tests- add second stage of translating zmat to psi4. Fill out all rhf/uhf/rohf single-points.
Add a function to clear the Process::environment.globals map.
Checkpoint- add start of energy('c4-*') commands and harvesting of gradients from Cfour.
cfour + optking optimizations working (for c1 only, i expect)
optimizations in cfour handled better, more test cases, still orientation issue i suspect
Libmints prints the basis set in cfour format
psi4 basis option triggers genbas write and cfour_basis and cfour_spherical options set
Fix wrapper cbs() for cfour methods by allowing c4 and p4 methods that
return the same info to be mixed in compound methods. General clean-up
of cbs() by allowing a scf_wfn choice and making the default wfn_deltaN_lesser
to be the wfn_delta(N-1). pep8-ify wrappers.py
Make all cfour test cases work again
Improve cbs() wrapper by defaulting the correlation scheme based on the number of requested basis sets. Add mpn methods to possible methods. Fix three-character trunctation needed for c4 interoperability to chop only c4-
c4p4 optimization reorientation works. atom reordering, not yet.
Reorganize qcdb