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qsimulate-open / bagel

Brilliantly Advanced General Electronic-structure Library
GNU General Public License v3.0
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Restart for Force calculations #221

Closed abiancar11 closed 3 years ago

abiancar11 commented 3 years ago

The testcode reported in https://nubakery.org/grad/dynamics.html is working for me, but I have a question:

How to set up the BAGEL input file for force calculations which starts from the wavefunction obtained in the previous calculation?

shiozaki commented 3 years ago

Generally, you could use save_ref/load_ref to store/load wave functions. See https://nubakery.org/miscellaneous/save_ref.html could you try it out?

shiozaki commented 3 years ago

Please reopen if you have further questions.