<div dir="ltr"><div><div><div>Dear Nishihara<br><br></div>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.<br><br></div>Please note that serial compilation does not work, and that in parallel execution, I get segmentation fault:<br>pw.x 0000000000611D27 v_of_rho_ 169 v_of_rho.f90<br>pw.x 0000000000608A88 extrapolate_charg 469 update_pot.f90<br>pw.x 00000000006021F3 update_pot_ 220 update_pot.f90<br>pw.x 000000000050EE8E hinit1_ 54 hinit1.f90<br>pw.x 0000000000447455 run_pwscf_ 159 run_pwscf.f90<br>pw.x 0000000000447191 MAIN__ 30 pwscf.f90<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, May 5, 2015 at 9:33 AM, <span dir="ltr"><<a href="mailto:nisihara225@gmail.com" target="_blank">nisihara225@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div dir="ltr" style="font-family:'Meiryo','Calibri','Segoe UI','Microsoft YaHei UI','Microsoft JhengHei UI','Malgun Gothic','sans-serif';font-size:11.4975pt"><div>Dear Dr. Paulo Gianozzi</div><div><br></div><div>Thank you for replying to my e-mail of <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>.</div><div>According to your suggestion, I mail to <a href="mailto:q-e-developers@qe-forge.org" target="_blank">q-e-developers@qe-forge.org</a>.</div><div><br></div><div>Just now, I have applied to add my account of QE-Forge,</div><div>through the page <a href="http://qe-forge.org/gf/account/?action=UserAdd" target="_blank">http://qe-forge.org/gf/account/?action=UserAdd</a> .</div><div>Please, I would like for you to approve my request.</div><div><br></div><div>I would like to commit my source files, manuals and example calculations</div><div>of 3D-RISM-SCF, to the SVN of the project ‘Quantum ESPRESSO’</div><div><<a href="http://qeforge.qe-forge.org/svn/q-e/trunk/espresso" target="_blank">http://qeforge.qe-forge.org/svn/q-e/trunk/espresso</a>> .</div><div><br></div><div>At first, I will create a branch from current trunk,</div><div>and merge my source codes to the branch.</div><div><br></div><div>Regards,</div><div>Nishihara</div><div><br></div><div><br></div><div style="padding-top:5px;border-top-color:rgb(229,229,229);border-top-width:1px;border-top-style:solid"><div><font style="line-height:15pt;letter-spacing:0.02em;font-family:"Meiryo","Calibri","Segoe UI","Microsoft YaHei UI","Microsoft JhengHei UI","Malgun Gothic","sans-serif";font-size:12pt" face=" 'Meiryo', 'Calibri', 'Segoe UI', 'Microsoft YaHei UI', 'Microsoft JhengHei UI', 'Malgun Gothic', 'sans-serif'"><b>差出人:</b> <a href="mailto:p.giannozzi@gmail.com" target="_blank">Paolo Giannozzi</a><br><b>送信日時:</b> 2015年5月5日 火曜日 0:57<br><b>宛先:</b> <a href="mailto:nisihara225@gmail.com" target="_blank">nisihara225@gmail.com</a>, <a href="mailto:q-e-developers@qe-forge.org" target="_blank">q-e-developers@qe-forge.org</a></font></div></div><div><div class="h5"><div><br></div><div dir=""><div dir="ltr"><div><div>Dear Satomichi Nishihara<br><br></div>thank you for your interest in Quantum ESPRESSO and for your contribution. The best way to contact developers is via the <<a href="mailto:q-e-developers@qe-forge.org" target="_blank">q-e-developers@qe-forge.org</a>> mailing list. I haven't found any request by you of a <a href="http://qe-forge.org" target="_blank">qe-forge.org</a> account. What would you like to commit and to which svn?<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Apr 30, 2015 at 6:44 AM, <span dir="ltr"><<a href="mailto:nisihara225@gmail.com" target="_blank">nisihara225@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid">
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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="_blank"><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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