on-the-fly FOM orbital snapshot saving #229
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This was referenced May 1, 2024
oseikuffuor1
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May 2, 2024
oseikuffuor1
reviewed
May 2, 2024
oseikuffuor1
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May 2, 2024
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@dreamer2368 Looks good, but I recommended a small change in the comments. Please take a look and let me know if you have questions.
This is reflected now. |
oseikuffuor1
approved these changes
May 2, 2024
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This PR must be rebased after PR #228 is merged to ROMFPMD.
MGmol<OrbitalsType>::save_orbital_snapshotsaves the orbital wave functions in libROM snapshot matrix format. The snapshot is saved at:Quenchtype simulation (atcleanup())MDtype simulation.In order to turn on this snapshot saving, the input config file should have
ROM.offline.save_librom_snapshotto be true.