Open rdcunha opened 7 years ago
Just writing some general housekeeping down that was noticed while editing other code.
In test_scf.py, there are two instances of test_scf_jk and also test_scf_default is now a duplicate of test_scf_basic.
Nel should be changed to nocc in all instances, and an actual nel should be implemented (should replace most/all instances of len(F) etc)
Modify jk code to just take molecule class.
In MP2, g is now part of the molecule class, so you no longer have to re-calculate them.
Just writing some general housekeeping down that was noticed while editing other code.
In test_scf.py, there are two instances of test_scf_jk and also test_scf_default is now a duplicate of test_scf_basic.
Nel should be changed to nocc in all instances, and an actual nel should be implemented (should replace most/all instances of len(F) etc)
Modify jk code to just take molecule class.
In MP2, g is now part of the molecule class, so you no longer have to re-calculate them.