Add DF complex RCCSD#3114
Conversation
There was a problem hiding this comment.
Functions defined in this file largely overlap with those in rintermediates.py. Does it make sense to reuse the existing implementations there?
|
|
||
| if isinstance(mf, _DFHF) and mf.with_df: | ||
| return dfccsd.RCCSD(mf, frozen, mo_coeff, mo_occ) | ||
| if numpy.iscomplexobj(mo_coeff) or numpy.iscomplexobj(mf.mo_coeff): |
There was a problem hiding this comment.
Based on the eris generation logic in cmplx_dfccsd.py, the complex dfccsd is intended for the mf objects of the off-gamma-point PBC HF calculations. However, this mf object is not an instance of _DFHF. this factory function will not produce a correct complex dfccsd for this mf.
There was a problem hiding this comment.
-
Please place the testing code inside a
def test_xxxfunction or use the unittest framework. -
If cmplx_dfccsd.py is intended to support the off-gamma-point PBC-CCSD, tests for this type of systems should be added. Otherwise, consider removing the corresponding ERI generation code in cmplx_dfccsd.py.
This PR adds DF complex RCCSD to the CC module. The code is largely based on rccsd.py, with some modifications to make it affordable for around 500 nmos.