redundancies projection SC
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What has been done:
- The eigenvalue problem in calculate_eta_step subroutine is projected in the space orthogonal to the one spanned by the redundancies.
- The projected Hessian is level-shifted in case of singularities due to redundancies.
- Added test to check size-intensivity and avoid symmetry breaking of orbitals.
ToDo-list
The boxes below need to be checked before merge review will start
- Testing
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All tests pass -rcheckflag enabled insetup.py -
All tests pass -fbatchflag enabled insetup.py
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- Versioning
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Changelog.mdis up to date -
If merge into master: The patch number in parameters.F90andchangelog.mdis up to date
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- Website (Needs to be done before merge)
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Updates (if any) to the website have been added
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- Compliance with style guide
Edited by Yassir El Moutaoukal