search

MRChemSoft / mrchem

MultiResolution Chemistry
GNU Lesser General Public License v3.0
30 stars 21 forks source link

PBC #485

Open sanshar opened 6 months ago

sanshar commented 6 months ago

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 commented 6 months ago

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 commented 6 months ago

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 https://github.com/MRChemSoft/mrchem/issues/485#issuecomment-2106023377, or unsubscribe https://github.com/notifications/unsubscribe-auth/AABVW4G7PEDMM64JJ7AJTTTZBZ6F3AVCNFSM6AAAAABHR6DNWOVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDCMBWGAZDGMZXG4 . You are receiving this because you authored the thread.Message ID: @.***>