PBC

[sanshar]

Hi guys,
Is there a version of the code that can deal with periodic boundary conditions? I would be very interested in it even if there is a version that is slow and only works for relatively small systems. I am really looking to generated some benchmark data to compare to.

Sandeep.

PS: Thanks for making this software available, it is great!!

[ilfreddy]

Hi Sandeep and thanks for your nice words.

Unfortunately there is not yet a stable PBC version of MRChem. We have been working on it but we have not yet managed to obtain a code which is able to yield a precision comparble to the molecular version. I can of course let you know as soon as we make some progress on this.

Luca

[sanshar]

Thank you Luca. Sandeep.

…

On Sat, May 11, 2024 at 2:34 PM Luca Frediani ***@***.***> wrote: Hi Sandeep and thanks for your nice words. Unfortunately there is not yet a stable PBC version of MRChem. We have been working on it but we have not yet managed to obtain a code which is able to yield a precision comparble to the molecular version. I can of course let you know as soon as we make some progress on this. Luca — Reply to this email directly, view it on GitHub <#485 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AABVW4G7PEDMM64JJ7AJTTTZBZ6F3AVCNFSM6AAAAABHR6DNWOVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDCMBWGAZDGMZXG4> . You are receiving this because you authored the thread.Message ID: ***@***.***>