After mulling it over, I think I’ll advocate for the table below. cepa(0)
shall mean cepa w/singles. cepa(0)
shall access only fnocc (conv, rhf) and needn’t be a managed method. lccd
shall become a managed method, looking a whole lot like the managed cepa0 looks now, only it shall be careful to set no-singles when calling fnocc (so that lccd produces identical values in both modules). Similarly, ocepa(0) shall become olccd. For completeness, lccsd
shall be available as an alias to cepa(0)
.
energy() call | occ/dfocc | fnocc | managed?
================|============|================|================|
lccd | lccd | lccd, w/o sing | yes
lccsd | - - - | lccd, w/ sing | no, fnocc only
cepa(0) | - - - | lccd, w/ sing | no, fnocc only
================|============|================|
olccd | olccd | - - -
One further issue that must be addressed is which *_TYPE
variable shall govern the conv/df/cd of these methods. Right now it’s CEPA_TYPE
, but that’s confusing it it’s now the cc[s]d notation primarily. How about dropping CEPA_TYPE and governing the lot with CC_TYPE
?
Last call for reserving l
for local.