Mikiya Fujii
mikiy****@gmail*****
2012年 11月 9日 (金) 10:03:53 JST
Dear Michihiro > 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. These line numbers are ones after your patch was applied to r1106. 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 Mikiya Fujii <mikiy****@gmail*****>: > 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... >>Télécharger >> _______________________________________________ >> MolDS-dev mailing list >> MolDS****@lists***** >> http://lists.sourceforge.jp/mailman/listinfo/molds-dev
