Excited states solver #437
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the latest commit introduces a bug, but commit |
Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## master #437 +/- ##
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- Coverage 70.00% 68.67% -1.34%
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Files 183 185 +2
Lines 15593 15792 +199
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- Hits 10916 10845 -71
- Misses 4677 4947 +270
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Hydrogen molecule but not converging
… exit scf properly
Have highjacked LinearResponseSolver. TODO: - add excited ExcitedStatesSolver to template.yml - let response run along with excited states.
This reverts commit 0bf26fe.
Segfaults at function call to clear() on the unperturbed coulomb operator. Specificaly on the hasreal function.
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Implementing the Excited states solver. This is a re-make of #395 with better structure and is rebased on the changes introduced in #435, which needs to be merged before this one.
I have Created an additional class called
ExcitedStatesSolverto solve for the excited states.The functionality of this class is very similar to
LinearResponseSolverso we might consider adding the excited states solver in theLinearResponseSolverin the future, or creating an entirely new class to hold different response solvers, or the future,HigherOrderResponseSolver.TODO:
First step is almost ready as I create this draft PR.