BigDFT

API tutorial

Asked by Jean-François Joly

Hi,

     I'm looking into using ART and BigDFT but I noticed that the ART version provided is relatively old. I have a very recent version on which I did a number of modifications and I would like to maybe rewrite the calls to the bigdft library. I was just wondering if you have any more documentation/tutorial on using the library? I have seen the "Hacking inside BigDFT" page but it is somewhat barebone. Of course, I already looked at the source code and I guess I can figure it out if not.

Thank you

Question information

Language:
English Edit question
Status:
Solved
For:
BigDFT Edit question
Assignee:
No assignee Edit question
Solved by:
Jean-François Joly
Solved:
Last query:
Last reply:
Revision history for this message
Luigi Genovese (luigi-genovese) said : 		#1

Dear Jean-Francois,

many thanks for your message.
There is no tutorial for high-level BigDFT API, and I agree that the old "hacking inside BigDFT" tutorial is not anymore updated.

Today the 1.7.6 version is out, and a new API for BigDFT high level version is used.
I suggest you to have a look at the new bigdft_run.f90 module, in the directory src/modules.
There is no extensive documentation, but the doxygen-generated html which will be soon in the website (tomorrow I hope) might help in doing these modifications. Also the usage of the bigdft_run routines in the files global.f90 and splinedsaddle.f90 might help.

Do not hesitate in contacting us for any questions. We would be glad to include your modifications in the future BigDFT production versions.

Best regards

Luigi

Revision history for this message
Jean-François Joly (jeanf-joly) said : 		#2

Ok, thank you for you prompt response.

I'll check out the new version.