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[ENHANCEMENT] Save the some information about the q-vectors that were generated. #564

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ChiCheng45 opened this issue Oct 2, 2024 · 0 comments
Open

[ENHANCEMENT] Save the some information about the q-vectors that were generated. #564

ChiCheng45 opened this issue Oct 2, 2024 · 0 comments
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enhancement New feature or request

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@ChiCheng45
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Is your feature request related to a problem? Please describe.
Currently, in MDANSE the q-vectors are generated randomly. This means that there is no way of reproducing results exactly when the seed was not set. It would be useful for MDANSE to output the exact q-vectors so that results can be reproduced and so that we could analyze the q-vectors that were generated to determine whether a sufficient number of them were generated and etc.

Describe the solution you'd like
Save the q-vectors that were generated to the MDA file.
@ChiCheng45 ChiCheng45 added the enhancement New feature or request label Oct 2, 2024
@ChiCheng45 ChiCheng45 changed the title [ENHANCEMENT] Save the some information about the q-points that were generated. [ENHANCEMENT] Save the some information about the q-vectors that were generated. Oct 2, 2024
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