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Small cleaning and batchification of the kdotp code. 1 of 2 checklist items completed
- Merged
- 6
- Approved
updated -
Revisit the iterative KS inversion 1 of 2 checklist items completed
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Remove useless phase operation 1 of 2 checklist items completed
- Merged
- 1
- Approved
updated -
Bugfix: FFT for 2D periodic systems 1 of 2 checklist items completed
- Merged
- 25
- Approved
updated -
Use the phase correction for the energy calculation. 1 of 2 checklist items completed
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Refactor Application of Phase Following Derivatives Call 1 of 2 checklist items completed
- Merged
- 48
- Approved
updated -
Treat the RKB pseudopotentials using the projector matrix formalism. 1 of 2 checklist items completed
- Merged
- 37
- Approved
updated -
Reduced memory usage 1 of 2 checklist items completed
- Merged
- Approved
updated -
Several optimization for vdw TS forces. 1 of 1 checklist item completed
- Merged
- 15
- Approved
updated -
Some optimizations for batch operations and more 1 of 2 checklist items completed
- Merged
- 8
- Approved
updated -
Fix more runtime warnings (temp arrays) 0 of 2 checklist items completed
- Merged
- 4
- Approved
updated -
All-to-all exchange of batches 1 of 2 checklist items completed
- Merged
- 32
- Approved
updated -
Enable Chebyshev par states 0 of 2 checklist items completed
- Merged
- 29
- Approved
updated -
Reduce temp array creation warnings 0 of 2 checklist items completed
- Merged
- Approved
updated -
Optimized hamiltonian_elec_base_nlocal_force 0 of 2 checklist items completed
- Merged
- 3
- Approved
updated -
Removed calc_physical_current routine 0 of 2 checklist items completed
- Merged
- Approved
updated -
Splines now store their own cutoff radius 1 of 2 checklist items completed
- Merged
- 25
- Approved
updated -
Minor improvements of the slater potential. 1 of 2 checklist items completed
- Merged
- 3
- Approved
updated -
Optimizes the local potential and the magnetic term for spinors. 1 of 2 checklist items completed
- Merged
- 14
- Approved
updated -
The select case should be outside of the loop over grid points. 0 of 2 checklist items completed
- Merged
- Approved
updated