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Adding OpenMP support on some loops. 1 of 2 checklist items completed
- Merged
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- 1
- Approved
updated -
Cleaning and optimization of the routine lcao_guess_atomic_density 1 of 2 checklist items completed
- Merged
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- 1
- Approved
updated -
LCAO optim for k-points 1 of 2 checklist items completed
- Merged
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- 1
- Approved
updated -
Remove `part_vec` 2 of 2 checklist items completed
- Merged
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- 5
- Approved
updated -
Optimize LCAO for large systems and domain parallelization 1 of 2 checklist items completed
- Merged
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- 3
- Approved
updated -
SIMD vectorization 1 of 2 checklist items completed
- Merged
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- 1
- Approved
updated -
Improved Blas 1 0 of 2 checklist items completed
- Merged
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- 1
- Approved
updated -
Minor cleaning of the UserDefinedStates parsing routine. 1 of 2 checklist items completed
- Merged
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- 1
- Approved
updated -
Optim residue 0 of 2 checklist items completed
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OpenMP CG. 1 of 2 checklist items completed
- Merged
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- 1
- Approved
updated -
CG orthogonalization 1 of 2 checklist items completed
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Removing some useless operations. 1 of 2 checklist items completed
- Merged
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- 1
- Approved
updated -
WIP: Several optimization for vdw TS forces. 1 of 2 checklist items completed
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Casida: use scalapack or elpa for solving eigenproblem in parallel 2 of 2 checklist items completed
- Merged
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- 39
- Approved
updated -
Introduce parallel eigensolver using ScalaPACK or ELPA 1 of 2 checklist items completed
- Merged
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- 4
- Approved
updated -
Do subspace diagonalization after eigensolver in SCF 1 of 2 checklist items completed
- Merged
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- 6
- Approved
updated -
Change default for StatesBlockSize 1 of 2 checklist items completed
- Merged
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- 1
- Approved
updated -
Clean batchified maxwell propagator part 1 of 2 checklist items completed
- Merged
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- 1
- Approved
updated -
Resolve "Add more profiling regions in Maxwell code" 0 of 2 checklist items completed
- Merged
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- 1
- Approved
updated -
Batchification of maxwell propagator routine 2 of 2 checklist items completed
- Merged
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- 5
- Approved
updated