Density Screening Refactor Part 1: test_erisieve.py Rework#2547

Merged

loriab merged 19 commits intopsi4:masterfrom

davpoolechem:dpoole34/jk-bench-rework

Jun 10, 2022

Commits on Jun 10, 2022

Add new computed_shells_per_iter_ variable, accesible in Python, to HF wave functions
David Poole
committed
Rework density screening tests in test_erisieve.py
David Poole
committed
Remove writing to bench.dat from DirectJK; will be removed from LinK in the future
David Poole
committed
Call JK::compute_shells() when LinK is used in DirectJK
David Poole
committed
Clean up JK::computed_shells() warning output
David Poole
committed
Clean up documentation some
David Poole
committed
Clean up docs some more
David Poole
committed
Move computed_shells_per_iter_ from HF to JK
David Poole
committed
Remove computed_shells_per_iter_ from HF
David Poole
committed
Update test_erisieve to work with JK.computed_shells_per_iter
David Poole
committed
Slight cleanup of docs
David Poole
committed
Fix typo in export_fock.cc
David Poole
committed
Make JK::computed_shells() protected member function
David Poole
committed
Get rid of extraneous spaces
David Poole
committed
Fix a couple of whitespace issues
David Poole
committed
Rename computed_shells_ to num_computed_shells_
David Poole
committed
Apply Zach's documentation suggestions from code review

David Poole
and
zachglick
authored
Update test_erisieve with code review suggestions
David Poole
committed
Replace compare_values with compare in density erisieve tests
David Poole
committed