Mikiya Fujii
mikiy****@gmail*****
2013年 1月 27日 (日) 19:16:52 JST
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
> 
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