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

[nisihara225 at gmail.com]

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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