mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 14:43:50 +01:00
18 lines
684 B
Org Mode
18 lines
684 B
Org Mode
|
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
|
||
|
|
** DONE Test trust region with polynomial functions
|
||
|
|
** DONE Optimization/Localization program using the template
|
||
|
|
** DONE Correction OMP hessian shared/private arrays
|
||
|
|
** DONE State average energy
|
||
|
|
** DONE Correction of Rho
|
||
|
|
** TODO Check the PROVIDE/FREE/TOUCH
|
||
|
|
** TODO research of lambda without the power 2
|
||
|
|
** DONE Clean the OMP sections
|
||
|
|
|