Example 13 PySCF/Verlet Alg #131
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Your Example 13 ; PySCF code with Verlet Algorithm ; I am assuming this is for AIMD ? Where can I find more documentation ?? |
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Replies: 1 comment
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Dear Henry, Yes, that's correct - it is for AIMD. What kind of documentation are you looking for? If you want to learn more about the PySCF code, I'd recommend their website as well as the documentation that is supplied with the code. As for the Verlet algorithm - my hope was that it would be rather self-explanatory. The code uses the Libra package - you can find more detailed and revised examples here. Please let me know if you have any further questions. Best, |
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Dear Henry,
Yes, that's correct - it is for AIMD. What kind of documentation are you looking for? If you want to learn more about the PySCF code, I'd recommend their website as well as the documentation that is supplied with the code. As for the Verlet algorithm - my hope was that it would be rather self-explanatory. The code uses the Libra package - you can find more detailed and revised examples here. Please let me know if you have any further questions.
Best,
Alexey