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Add initialization checking in BFGS, and replace the old BFGS with a … #594

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Add initialization checking in BFGS, and replace the old BFGS with a …

Add initialization checking in BFGS, and replace the old BFGS with a … #594

Run time

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Job Run time
Build without MPI
6m 57s
Build with CUDA support
15m 40s
Build with Intel toolchain
7m 38s
Build extra components with GNU toolchain
23m 50s
Build without LCAO and MPI
4m 22s
Build with GNU toolchain
8m 54s
Build without LCAO
5m 35s
Build extra components with Intel toolchain
19m 36s
Build without ELPA
8m 53s
1h 41m 25s