Mikiya Fujii
mikiy****@gmail*****
2012年 11月 9日 (金) 10:00:53 JST
Dear Michihiro, The following discussion is based on r1106. The term "UEP" means the unpaired electron population. 0)Basically, your coding is fine! 1)Although I do not know details of the UEP analysis, I think that the unpaired electron analysis is suitable as option. I wanna listen to your opinion. If UEP is one of the default analyses, you should modify the test suite in /trunk/test. If UEP is one of the option analyses, you should modify the input parser. 2)Can the UEP analysis be applied to both SCF and CI? 3)Is the "Cndo2::atomicElectronPopulation" needed to be a class-variable? If this UEP is not re-used except in SCF results, the "atomicElectronPopulation" is sufficient as a local variable of the "Cndo2::DoSCF" or else. 4)Line 1599 in Cndo2.cpp is not needed because the "Cndo2::atomicElectronPopulation" is initialized at the line 1593. I think the line 1580 guided you to miss-coding. Sorry, the line 1580 is my mistake, i.e., the 1580 is also not needed. I will fix to delete the line 1580. 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/ *************************************** 2012/11/9 okuyama <okymm****@gmail*****>: > > Dear Mr. Fujii > > Thanks for your E-mail. > O.K. > I thought that I'd like to confirm whether I could send the mail or not. > That's becauseI start using a new e-mailer. > > I'min holiday since last Saturday. > I'm going to start my job from next Monday. > So, I can take enough time to developthe Molds until it. > > I'm going to take abreakfast now. > > Best regards. > > M.Okuyama > > (2012/11/09 9:25), Mikiya Fujii wrote: >> Dear Michihiro, >> >> I received the mail with the attached files. >> Sorry, I could not check your coding yesterday. >> >> But I am checking your code just now! >> Please wait a moment. >> >> Anyway, are you in holiday? >> >> 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/ >> *************************************** >> >> >> 2012/11/9 Okuyama <okymm****@gmail*****>: >>> Dear Mr. Fujii >>> >>> After receiving the mail of the following contents, >>> I send the mail with attached files again to Molds-dev mailing list. >>> Could you receive my mail ? >>> >>> Best regards. >>> >>> M. Okuyama >>> >>> (2012年11月08日 12:35), Mikiya Fujii wrote: >>>> Dear M.Okuyama, >>>> >>>> Thanks for your contributions!!! >>>> However, the attached files were discarded by the mailing-list-system. >>>> >>>> I modified the setting of the mailing-list-system to allow attached files. >>>> Thus, please send the mail with the attached files again. >>>> >>>> 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/ >>>> *************************************** >>>> >>>> >>>> 2012/11/8 okymmolds <okymm****@gmail*****>: >>>>> Dear Fujii >>>>> >>>>> A patch file to calculate unpaired electron population >>>>> on ground state has been developed, where it's impossible to calculate >>>>> the population of excited states. orz >>>>> I send this patch file to you. >>>>> I wold like to get some opinion from you. >>>>> >>>>> Best regards. >>>>> >>>>> M.Okuyama >>>>> >>>>> ------- >>>>> How to patch by this patch file: >>>>> >>>>> In revision 1106 source code, you can introduce >>>>> a calculation of unpaired electron population to >>>>> your MolDS by the following command, >>>>> >>>>> mv unapired_pop.patch (work directory)/trunk/src >>>>> cd trunk/src >>>>> patch -p0 < unpaired_pop.patch >>>>> >>>>> --------- >>>>> About output of unpaired electron population: >>>>> For example, in src directory, if you execute the following command, >>>>> >>>>> ./MolDS.out ../test/h2o_zindos_directCIS_singlet.in, >>>>> >>>>> you can find the following output, >>>>> >>>>> | i-th | atom type | Unpaired electron population[a.u.]| >>>>> Unpaired electron population: 0 O 2.220446e-15 >>>>> Unpaired electron population: 1 H 0.000000e+00 >>>>> Unpaired electron population: 2 H -1.110223e-15 >>>>> >>>>> . This is the output of unpaired electron population. >>>>> I will send this log as 'h2o_zindos_directCIS_singlet.log'. >>>>> >>>>> The above case is an example. >>>>> In the job that calculates Mulliken charge, the calculation >>>>> of the unpaired electron population is executed. >>>>> >>>>> -- >>>>> okymmolds <okymm****@gmail*****> >>>>> _______________________________________________ >>>>> MolDS-dev mailing list >>>>> MolDS****@lists***** >>>>> http://lists.sourceforge.jp/mailman/listinfo/molds-dev >>>> _______________________________________________ >>>> MolDS-dev mailing list >>>> MolDS****@lists***** >>>> http://lists.sourceforge.jp/mailman/listinfo/molds-dev >>>> >>> >>> -- >>> ------------------------- >>> Michihiro Okuyama >>> okymm****@gmail***** >>> ------------------------- >>> >>> _______________________________________________ >>> MolDS-dev mailing list >>> MolDS****@lists***** >>> http://lists.sourceforge.jp/mailman/listinfo/molds-dev >> _______________________________________________ >> MolDS-dev mailing list >> MolDS****@lists***** >> http://lists.sourceforge.jp/mailman/listinfo/molds-dev > > -------------- next part -------------- > HTMLの添付ファイルを保管しました... >다운로드 > _______________________________________________ > MolDS-dev mailing list > MolDS****@lists***** > http://lists.sourceforge.jp/mailman/listinfo/molds-dev
