[Q-e-developers] Re: [Pw_forum] Implemention of 3D-RISM-SCF & Registration request to QE-Forge

[nisihara225 at gmail.com]

Dear Dr. Paolo Giannozzi,





I appreciate for you to approve my account of QE-Forge.

I will create a branch of the QE svn, in which the 3D-RISM-SCF will be implemented.

Also, I will not commit the trunk of the QE svn.




> Please note that serial compilation does not work, and that in parallel execution,

> I get segmentation fault:
> pw.x               0000000000611D27  v_of_rho_                 169  v_of_rho.f90
> pw.x               0000000000608A88  extrapolate_charg         469  update_pot.f90
> pw.x               00000000006021F3  update_pot_               220  update_pot.f90
> pw.x               000000000050EE8E  hinit1_                    54  hinit1.f90
> pw.x               0000000000447455  run_pwscf_                159  run_pwscf.f90
> pw.x               0000000000447191  MAIN__                     30  pwscf.f90




Thank you to notify some errors, I will investigate them.

And fixed source codes will be committed to the branch.





Regards,

Nishihara









差出人: Paolo Giannozzi
送信日時: ‎2015‎年‎5‎月‎6‎日 ‎水曜日 ‎6‎:‎03
宛先: nisihara225 at gmail.com
CC: q-e-developers at qe-forge.org








Dear Nishihara


your account on qe-forge is active now. I'll add you to the QE developers, but please do not commit anything in the trunk: work in a branch (you can create one). Bringing extensive developments like yours to the main QE svn trunk is a complex operation that should be carefully studied. For the time being, it is already a good thing if everybody can try your method.

Please note that serial compilation does not work, and that in parallel execution, I get segmentation fault:
pw.x               0000000000611D27  v_of_rho_                 169  v_of_rho.f90
pw.x               0000000000608A88  extrapolate_charg         469  update_pot.f90
pw.x               00000000006021F3  update_pot_               220  update_pot.f90
pw.x               000000000050EE8E  hinit1_                    54  hinit1.f90
pw.x               0000000000447455  run_pwscf_                159  run_pwscf.f90
pw.x               0000000000447191  MAIN__                     30  pwscf.f90

Paolo



On Tue, May 5, 2015 at 9:33 AM, <nisihara225 at gmail.com> wrote:




Dear Dr. Paulo Gianozzi




Thank you for replying to my e-mail of pw_forum at pwscf.org.

According to your suggestion, I mail to q-e-developers at qe-forge.org.




Just now, I have applied to add my account of QE-Forge,

through the page http://qe-forge.org/gf/account/?action=UserAdd .

Please, I would like for you to approve my request.




I would like to commit my source files, manuals and example calculations

of 3D-RISM-SCF, to the SVN of the project ‘Quantum ESPRESSO’

<http://qeforge.qe-forge.org/svn/q-e/trunk/espresso> .




At first, I will create a branch from current trunk,

and merge my source codes to the branch.




Regards,

Nishihara








差出人: Paolo Giannozzi
送信日時: ‎2015‎年‎5‎月‎5‎日 ‎火曜日 ‎0‎:‎57
宛先: nisihara225 at gmail.com, q-e-developers at qe-forge.org









Dear Satomichi Nishihara


thank you for your interest in Quantum ESPRESSO and for your contribution. The best way to contact developers is via the  <q-e-developers at qe-forge.org> mailing list.  I haven't found any request by you of a qe-forge.org account. What would you like to commit and to which svn?

Paolo



On Thu, Apr 30, 2015 at 6:44 AM, <nisihara225 at gmail.com> wrote:





Dear Developers of Quantum ESPRESSO,




I am Satomichi Nishihara, a software engineer in Tokyo (Japan).

I develop the code of Quantum ESPRESSO and research some algorisms

of the First-Principles calculation, as my hobby.




Now, I have implemented a new feature ‘3D-RISM-SCF’ to Quantum ESPRESSO.

The 3D-RISM-SCF is an explicit solvent theory based on the Classical DFT.

The GPL’s rules let me to open the source code.

Thus, I would like to commit the source code to ‘QE-Forge’,

Please register my account for the subversion system.





Also, you can download the source code (implemented to Q.E. 5.1.1), 

through Microsoft’s OneDrive: 




https://onedrive.live.com/redir?resid=24B4C78EF297907E!157&authkey=!AJbIy4N1KVHW29M&ithint=file%2czip





This source code is tested by GFortran (at Ubuntu Linux).




The main modules of the 3D-RISM-SCF are under QE-Module:


  espresso-5.1.1_rism/Modules/RISM/ .




The modifications of the existing source files are marked by

a preprocessor variable ‘__NOT_RISM’ .




The mamual of the 3D-RISM-SCF is written in

  espresso-5.1.1_rism/PW/Doc/INPUT_PW.html and

  espresso-5.1.1_rism/PP/Doc/INPUT_PP.html .





The example calculations are in

  espresso-5.1.1_rism/PW/examples/RISM_example




Regards,

Nishihara




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