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MRChemSoft / mrchem

MultiResolution Chemistry
GNU Lesser General Public License v3.0
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ZORA implementation #401

Closed Brakjen closed 2 years ago

Brakjen commented 2 years ago

This PR features a ZORA implementation with the possibility of constructing the ZORA potential with V_nuc, J, and V_xc.

stigrj commented 2 years ago

The Betzy example managed to creep back in...

Brakjen commented 2 years ago

There are two betzy files in that dir differing only in the case. Since my Mac OS is not case sensitive, it messes up my git 😠 What should I do?

stigrj commented 2 years ago

How about rm <the-file-you-dont-want>? :slightly_smiling_face:

Brakjen commented 2 years ago

Some tests fail linux (tested on saga), but passes on my Mac. Perhaps I need to rerun the reference calculations? (but weird that they pass on one system but fail on another?)

codecov[bot] commented 2 years ago

Codecov Report

Merging #401 (88021f6) into master (0d0212c) will increase coverage by 0.88%. The diff coverage is 75.68%.

@@            Coverage Diff             @@
##           master     #401      +/-   ##
==========================================
+ Coverage   68.02%   68.91%   +0.88%     
==========================================
  Files         179      180       +1     
  Lines       14409    14607     +198     
==========================================
+ Hits         9802    10066     +264     
+ Misses       4607     4541      -66
Impacted Files Coverage Δ
src/qmoperators/QMIdentity.cpp 81.81% <ø> (ø)
src/qmoperators/QMSpin.h 50.00% <0.00%> (-33.34%) :arrow_down:
src/qmoperators/one_electron/KineticOperator.h 100.00% <ø> (ø)
src/scf_solver/GroundStateSolver.h 100.00% <ø> (ø)
src/scf_solver/LinearResponseSolver.h 100.00% <ø> (ø)
src/tensor/RankZeroOperator.cpp 64.46% <0.00%> (-5.41%) :arrow_down:
src/qmoperators/QMSpin.cpp 39.13% <2.77%> (-51.35%) :arrow_down:
src/scf_solver/HelmholtzVector.cpp 92.98% <33.33%> (+29.82%) :arrow_up:
src/qmoperators/qmoperator_utils.cpp 59.00% <59.00%> (ø)
src/qmoperators/two_electron/FockBuilder.cpp 98.21% <98.21%> (ø)
... and 22 more

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Brakjen commented 2 years ago

Did the tests fail due to my sloppy code? 😸

Brakjen commented 2 years ago

Everything works as expected for me. The new relativity string options in WaveFunction.relativity reproduce the explicitly set ZORA.include_ options.

stigrj commented 2 years ago

@Andersmb you should continue from a fresh master when this is merged