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

[Paolo Giannozzi]

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 <p.giannozzi at gmail.com>
> *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*
>> <https://onedrive.live.com/redir?resid=24B4C78EF297907E%21157&authkey=%21AJbIy4N1KVHW29M&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
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
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