ilfreddy commented 4 years ago

[x] implement ZORA kappa function with nuclear potential
[x] implement ZORA kinetic energy class with nuclear potential only
[ ] rename ZORA functions which have messy names so far
[ ] redesign class structure to allow for both
[ ] make unit test (ZORA functions, kinetic energy...)
[ ] modify the integral equation to include the ZORA kappa function where needed
[ ] make integration test
[ ] add coulomb part to the ZORA potential
[ ] make integration test
[ ] add exchange part to the ZORA potential
[ ] make integration test

MinazoBot commented 4 years ago

	1 Warning
:warning:	There are code changes, but no corresponding tests. Please include tests if this PR introduces any modifications in behavior.

Generated by :no_entry_sign: Danger

codecov[bot] commented 3 years ago

Codecov Report

Merging #292 into master will not change coverage. The diff coverage is n/a.

@@           Coverage Diff           @@
##           master     #292   +/-   ##
=======================================
  Coverage   54.79%   54.79%           
=======================================
  Files         105      105           
  Lines        8412     8412           
=======================================
  Hits         4609     4609           
  Misses       3803     3803

Impacted Files	Coverage Δ
src/qmoperators/two_electron/CoulombPotential.cpp	`44.26% <ø> (ø)`

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stigrj commented 2 years ago

Superseeded many times over

MRChemSoft / mrchem

ZORA implementaton #292

Codecov Report