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684 B
684 B
- Keep under surveillance the performance of rotation matrix
- Provider state_average_weight
- Diagonal hessian for orbital optimization with a list of MOs
- Something to force the step cancellation if R.R^T > treshold
- Iterative method to compute the rotation matrix
- Test trust region with polynomial functions
- Optimization/Localization program using the template
- Correction OMP hessian shared/private arrays
- State average energy
- Correction of Rho
- Check the PROVIDE/FREE/TOUCH
- research of lambda without the power 2
- Clean the OMP sections
TODO:
TODO Keep under surveillance the performance of rotation matrix
- is the fix ok ?
DONE Provider state_average_weight
DONE Diagonal hessian for orbital optimization with a list of MOs
DONE Something to force the step cancellation if R.R^T > treshold
TODO Iterative method to compute the rotation matrix
- doesn't work actually