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<div><div>Dear Developers of Quantum ESPRESSO,</div><div><br></div><div>I am Satomichi Nishihara, a software engineer in Tokyo (Japan).</div><div>I develop the code of Quantum ESPRESSO and research some algorisms</div><div>of the First-Principles calculation, as my hobby.</div><div><br></div><div>Now, I have implemented a new feature ‘3D-RISM-SCF’ to Quantum ESPRESSO.</div><div>The 3D-RISM-SCF is an explicit solvent theory based on the Classical DFT.</div><div>The GPL’s rules let me to open the source code.</div><div>Thus, I would like to commit the source code to ‘QE-Forge’,</div><div>Please register my account for the subversion system.<br></div><div><br></div><div>Also, you can download the source code (implemented to Q.E. 5.1.1), </div><div>through Microsoft’s OneDrive: </div><div><br></div><div><a href="https://onedrive.live.com/redir?resid=24B4C78EF297907E%21157&authkey=%21AJbIy4N1KVHW29M&ithint=file%2czip" target="_parent"><u><font color="#0066cc">https://onedrive.live.com/redir?resid=24B4C78EF297907E!157&authkey=!AJbIy4N1KVHW29M&ithint=file%2czip</font></u></a><br></div><div><u><br></u></div><div>This source code is tested by GFortran (at Ubuntu Linux).</div><div><br></div><div>The main modules of the 3D-RISM-SCF are under QE-Module:</div><div><div> espresso-5.1.1_rism/Modules/RISM/ .</div></div><div><br></div><div>The modifications of the existing source files are marked by</div><div>a preprocessor variable ‘__NOT_RISM’ .</div><div><br></div><div>The mamual of the 3D-RISM-SCF is written in</div><div> espresso-5.1.1_rism/PW/Doc/INPUT_PW.html and</div><div> espresso-5.1.1_rism/PP/Doc/INPUT_PP.html .<br></div><div><br></div><div>The example calculations are in</div><div> espresso-5.1.1_rism/PW/examples/RISM_example</div><div><br></div><div>Regards,</div><div>Nishihara</div><div><br></div></div>
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