Okuyama
okymm****@gmail*****
2013年 1月 27日 (日) 20:18:58 JST
Dear Mr. Fujii Thanks for sending your opinions and encouragements!! I make sure your modification by applying your patch, 'unpairMF.patch'. So, I think that the source code which applied your patch and your modifcation are consistent. Next, I think that I will try to commit the source code by appling your patch, 'unpairMF.patch'. Can I commit the source code? M. Okuyama Best regards. On 2013年01月27日 19:16, Mikiya Fujii wrote: > Dear Michihiro, > > Fine! your coding is basically fine! > I request small three modifications (line number is ones after your > patch was applied.): > > (1) Line 280 of doc/README.txt: > -"mulliken", and "num_print_coefficients" are prepared as options. > +"mulliken", "unpaired_electron_population", and > "num_print_coefficients" are prepared as options. > 277 -options > 278 "davidson", "active_occ", "active_vir", "max_iter", > "max_dim", "norm_tol", > 279 "nstates", "exciton_energies", "all_transition_dipole_moments", > 280- "mulliken", and "num_print_coefficients" are prepared as options. > 280+ "mulliken", "unpaired_electron_population", and > "num_print_coefficients" are prepared as options. > > (2) Your comments about UEP in doc/README.txt (line 329 - 334) are moved to > between the comments of "mulliken" and "num_print_coefficients" > > (3) Indent of line 347: > > 336 E.g. > 337 CIS > 338 davidson no > 339 active_occ 2 > 340 active_vir 2 > 341 nstates 1000 > 342 max_iter 100 > 343 max_dim 100 > 344 norm_tol 0.000001 > 345 mulliken 1 > 346 mulliken 2 > 347- unpaired_electron_population yes > 347+ unpaired_electron_population yes > 348 CIS_END > > > To check above modifications, apply the attached patch instead of your > patch to trunk of revision 1262: > patch -p0 < (The path to my patch file) > > My best, > Mikiya > *************************************** > Mikiya Fujii, Ph.D. > > Yamashita & Ushiyama Laboratory, > Department of Chemical System Engineering, > Faculty of Engineering, > The University of Tokyo. > > tel&fax: +81-3-5841-7286 > email: fujii****@tcl***** > HP: http://www.tcl.t.u-tokyo.ac.jp/ > *************************************** > > > 2013/1/27 Okuyama <okymm****@gmail*****>: >> Dear Mr. Fujii, >> >> I'm going to regist the following terms to a new revision (more than >> 1262) of the molDS, >> >> ■trunk/doc/README.txt >> Adding the manual of the unpaired electron population to the <CIS> >> ■trunk/test/c2h6_pm3_directCIS_singlet.in >> Adding a option, "unapired_electron_population yes" to a input, >> "test/c2h6_pm3_directCIS_singlet.in" >> ■trunk/test/test/c2h6_pm3_directCIS_singlet.dat >> Replacing a original file(rev. 1262), >> "test/c2h6_pm3_directCIS_singlet.dat" to a log file >> that is calculated by the above input. >> >> Before doing the registration, I made a patch file that include the >> above modification. >> Are my modifications correct? >> >> I would like you to give some opinions and a judgement with respect to >> my modification. >> >> P.S.: This patch is based on a revision 1262 of the molDS. >> How to apply a patch: >> In trunk, execute the following command, >> patch -p0 < (The path of this patch file) >> >> Best regards. >> >> M. Okuyama. >> -------------- next part -------------- >> テキスト形式以外の添付ファイルを保管しました... >> ファイル名: add_uep_doc_and_test.patch >> 型: text/x-patch >> サイズ: 8485 バイト >> 説明: 無し >>Descargar >> _______________________________________________ >> MolDS-dev mailing list >> MolDS****@lists***** >> http://lists.sourceforge.jp/mailman/listinfo/molds-dev
