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factorial
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Rev. 时间 作者
a5ee687 factorial 2013-01-22 04:15:56 Katsuhiko Nishimra

Fix typo.
88e9797 2013-01-22 04:12:38 Katsuhiko Nishimra

Call boost::math::factorial in MolDS_base::Factorial. #30557
cd8563d 2013-01-22 00:11:44 okymmolds

Unpaired electron population at Mulliken type. #29958

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1236 1136aad2-a195-0410-b898-f5ea1d11b9d8
dbc6d52 2012-12-29 14:25:10 Katsuhiko Nishimra

Remove Blas/Lapack_GNU.cpp. #30409

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1221 1136aad2-a195-0410-b898-f5ea1d11b9d8
a151270 2012-12-29 14:23:50 Katsuhiko Nishimra

Integrate Blas/Lapack_GNU.cpp into Blas/Lapack.cpp. #30409

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1220 1136aad2-a195-0410-b898-f5ea1d11b9d8
cbeabc2 2012-12-26 03:08:32 Mikiya Fujii

Bug in CFLAGS64 in src/Makefile is fixed. #30377

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1213 1136aad2-a195-0410-b898-f5ea1d11b9d8
373ce2a 2012-12-17 14:43:15 Mikiya Fujii

Bug for the timing of setting the molecule is fixed. #30327

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1190 1136aad2-a195-0410-b898-f5ea1d11b9d8
565e919 2012-12-12 18:47:24 Mikiya Fujii

Output format of Mulliken in SCF is changed. #28791

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1189 1136aad2-a195-0410-b898-f5ea1d11b9d8
1ea83fd 2012-12-08 07:28:14 Katsuhiko Nishimra

Copyright credit is added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1184 1136aad2-a195-0410-b898-f5ea1d11b9d8
031b41a 2012-12-05 17:40:19 Katsuhiko Nishimra

Regenerated the reference output for testing BFGS. #28764

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1181 1136aad2-a195-0410-b898-f5ea1d11b9d8
e00c76d 2012-12-05 16:55:14 Katsuhiko Nishimra

Comment out raw/shifted eigenvalues output codes. #28764

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1180 1136aad2-a195-0410-b898-f5ea1d11b9d8
89b871e 2012-12-05 16:55:13 Katsuhiko Nishimra

Reimplement BFGS::ShiftHessian using BLAS functions. #28764

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1179 1136aad2-a195-0410-b898-f5ea1d11b9d8
a54239b 2012-12-05 16:55:12 Katsuhiko Nishimra

Copy matrix using dcopy. #28764

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1178 1136aad2-a195-0410-b898-f5ea1d11b9d8
a388153 2012-12-05 16:55:11 Katsuhiko Nishimra

Initialize Hessian matrix using dcopy. #28764

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1177 1136aad2-a195-0410-b898-f5ea1d11b9d8
bcedc64 2012-12-03 23:22:03 Mikiya Fujii

Unnecessary code is deleted. # 28605

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1171 1136aad2-a195-0410-b898-f5ea1d11b9d8
b021082 2012-12-03 23:10:35 Mikiya Fujii

mulliken of excited state is OMP-parallelized.# 28605

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1170 1136aad2-a195-0410-b898-f5ea1d11b9d8
a85bf20 2012-12-03 23:00:42 Mikiya Fujii

Add test for mulliken of excited state. #28605

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1169 1136aad2-a195-0410-b898-f5ea1d11b9d8
b470f65 2012-12-03 19:05:39 Mikiya Fujii

README is update for mulliken #28605

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1168 1136aad2-a195-0410-b898-f5ea1d11b9d8
0fdc02f 2012-12-03 19:05:10 Mikiya Fujii

test suite is update for change of the output of the mulliken. #28605

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1167 1136aad2-a195-0410-b898-f5ea1d11b9d8
1297733 2012-12-03 19:04:40 Mikiya Fujii

test suite is update for change of the output of the mulliken. #28605

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1166 1136aad2-a195-0410-b898-f5ea1d11b9d8
10a3740 2012-12-03 18:45:00 Mikiya Fujii

mulliken population for excited states. #28605

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1165 1136aad2-a195-0410-b898-f5ea1d11b9d8
4bc88c1 2012-11-30 09:41:30 Mikiya Fujii

README is updated for NASCO. #28791

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1159 1136aad2-a195-0410-b898-f5ea1d11b9d8
4c42da5 2012-11-30 04:07:14 Mikiya Fujii

-O0 optimization for 0.3.0 development.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1158 1136aad2-a195-0410-b898-f5ea1d11b9d8
41d17ba 2012-11-30 03:49:47 Mikiya Fujii

-O2 optimization for 0.2.0 release.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1156 1136aad2-a195-0410-b898-f5ea1d11b9d8
14f353f 2012-11-29 19:23:29 Mikiya Fujii

README is updated related to #30218 . #30217

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1155 1136aad2-a195-0410-b898-f5ea1d11b9d8
7a6fa24 2012-11-29 19:20:47 Mikiya Fujii

test for frequencies are updated. #27027

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1154 1136aad2-a195-0410-b898-f5ea1d11b9d8
3091e2e 2012-11-29 18:40:11 Katsuhiko Nishimra

Make `make depend' needless. #30218

But, after adding new files into Makefile,
please execute `make depend'.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1153 1136aad2-a195-0410-b898-f5ea1d11b9d8
4eda321 2012-11-29 13:36:33 Mikiya Fujii

bugfix of CFLAGS in Makefile. #30161

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1152 1136aad2-a195-0410-b898-f5ea1d11b9d8
119f071 2012-11-29 13:20:55 Mikiya Fujii

README is updated for 0.2.0 #30217

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1151 1136aad2-a195-0410-b898-f5ea1d11b9d8
8aed17d 2012-11-29 12:48:02 Katsuhiko Nishimra

Update the reference of BFGS optimization test. #28764

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1150 1136aad2-a195-0410-b898-f5ea1d11b9d8