[Q-e-developers] Re: Next Quantum ESPRESSO release -- June 20th

[nisihara225 at gmail.com]

Dear Filippo,




thank you for your kindness.

When you merge the branch of 3D-RISM-SCF into the current version of Q.E., 

please take care of the treatment of the “Custom FFT”.

Some subroutines about the “Custom FFT” are changed by the 11539th revision,

and you will have to modify some codes of 3D-RISM-SCF (e.g. Modules/RISM/allocate_fft_3drism.f90).

If you have any questions about my codes, please e-mail to me.





Regards,

Satomichi








差出人: Filippo Spiga
送信日時: ‎2015‎年‎6‎月‎8‎日 ‎月曜日 ‎22‎:‎38
宛先: nisihara225 at gmail.com
CC: Paolo GIANNOZZI, General discussion list for Quantum ESPRESSO developers





Dear Satomichi,

thank you very much for your quick feedback. I will attempt myself to merge your branch into a local copy of current QE codebase and run the tests. If I get something weird, I will contact you directly. I suggest to sync by email again beginning next week, I will get in touch privately. From my perspective, once the code compiles and is aligned and test are provided then it can be released. I let senior QE developers and PIs comment further.

Thank you to contributing to Quantum ESPRESSO, your effort is really appreciated!

Regards,
Filippo

On Jun 8, 2015, at 1:02 PM, nisihara225 at gmail.com wrote:
> Dear Dr. Filippo Spiga,
> 
> the answers to your questions are as follows.
> 
> > Which QE version is compatible with it?
> The branch of 3D-RISM-SCF is compatible with the Q.E. 5.1.2.
> In more detail, it has branched from the 11516th revision of SVN.
> The URL of the branch is http://qeforge.qe-forge.org/svn/q-e/branches/espresso-3drismscf .
> 
> > Did you develop 3D-RISM-SCF as external plug-in or directly inside the QE code?
> The 3D-RISM-SCF was implemented directly inside the Q.E. code.
> Source files in Modules/ and PW/ were mainly modified.
> 
> > Do you have extensive tests to validate your implementation?
> Yes, I prepare some tests or examples:
> /branches/espresso-3drismscf/espresso/PW/examples/RISM_example .
> And I confirm that these examples provide reasonable results.
> 
> > Do you have one or more reference papers that explains the method utilized?
> Yes, main reference papers are
> H.Sato et al., J. Chem. Phys. 2000, 112, 9463 , and 
> A.Kovalenko, F.Hirata, Chem. Phys. Lett. 1998, 290, 237 .
> Some formulas are utilized in the 3D-RISM-SCF, and
> their references are written in comments of corresponding source codes or manuals.
> 
> > Is your code suitable for general public release under GPL license?
> Yes, my code is based on GPL license (http://www.gnu.org/copyleft/gpl.txt).
> I have wrriten so, in header comments of the source codes.
> 
> > Are you willingness to maintain and take care of bug fixes and improvements of this particular piece of code for at least one year starting from the release date?
> Of course, I will maintain the code.
> 
> Regards,
> Satomichi Nishihara

--
Mr. Filippo SPIGA, M.Sc.
Quantum ESPRESSO Foundation
http://fspiga.github.io ~ skype: filippo.spiga

«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert

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