Lori A. Burns

Results 474 comments of Lori A. Burns

- [ ] API-like loading of basis sets. If one has the coef and the exp, shouldn't have to write them out to a .gbs, should be a constructor to...

* [ ] Adapt CC* modules to take in Wfn so that truncated virtual space proceeds transparently. Feature request (http://forum.psicode.org/t/rvs-approximations-for-cc2-or-adc-2/504)

- [ ] Matt Schieber has info on KMP affinity and thread binding schemes that hurt and help performance. See if the one that helps can be encoded at runtime...

- [ ] ``` sp = single_point('scf') sp.compute() # ? wfn = sp.wfn() energy = sp.energy() ```

- [ ] Unify origin-setting for properties/integrals. Properties by oeprop get their origin from options (https://github.com/psi4/psi4/blob/master/psi4/src/psi4/libmints/oeprop.cc#L775-L808). Mints integrals get their origin from default 0,0,0 or from options. But with Mints,...

- [x] Can libmints get away with not having `MAX_AM_ERI` passed to it? That way one could switch out `libint.so`s on the fly (conda can do this). Would have to...

- [ ] Examine `properties` function in driver (that encodes the extended workflows beyond sp or time-trivial keyword needed to compute CC properties) and the `oeprop` syntax that most all...

### Beginner-Friendly (after py-side SCF) Renovate SCF damping capabilities - [ ] right now we're only damping `D`. There are rumors that should also damp `F` or there's an iteration...

Make use of doublet/triplet c-side. In particular, https://github.com/psi4/psi4/pull/737/files#r121282237

#### things we can do after dumping py27 (just to keep track) - [ ] delete all `__future__` statements - [ ] simplify molutil and qcdb/molecule.py raw_* functions