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