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gdiis
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d5d163b gdiis 2013-01-24 14:03:51 Katsuhiko Nishimra

Merge trunk into branch gdiis. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1248 1136aad2-a195-0410-b898-f5ea1d11b9d8
67413fb 2013-01-22 05:44:27 Katsuhiko Nishimra

Revert "tmp output diis/damp"

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1244 1136aad2-a195-0410-b898-f5ea1d11b9d8
fecda8d 2013-01-22 05:43:53 Katsuhiko Nishimra

Merge trunk into branch gdiis. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1243 1136aad2-a195-0410-b898-f5ea1d11b9d8
6369051 2013-01-22 05:43:52 Katsuhiko Nishimra

tmp output diis/damp

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1242 1136aad2-a195-0410-b898-f5ea1d11b9d8
45088b7 2013-01-11 21:00:51 Katsuhiko Nishimra

Merge trunk into branch gdiis. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1235 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
a0ea98e 2012-12-21 10:05:08 Katsuhiko Nishimra

Merge trunk into branch gdiis. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1206 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
af7ac91 2012-12-05 17:51:41 Katsuhiko Nishimra

Regenerate the reference output for testing BFGS with GDIIS. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1183 1136aad2-a195-0410-b898-f5ea1d11b9d8
f9d7d67 2012-12-05 17:51:39 Katsuhiko Nishimra

Merge trunk into branch gdiis. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1182 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
4ca27aa 2012-12-05 10:57:36 Katsuhiko Nishimra

Regenerate reference output for testing BFGS with GDIIS. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1176 1136aad2-a195-0410-b898-f5ea1d11b9d8
c2c3fa3 2012-12-05 10:57:34 Katsuhiko Nishimra

Merge trunk into branch gdiis. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1175 1136aad2-a195-0410-b898-f5ea1d11b9d8
486d6bb 2012-12-05 10:57:29 Katsuhiko Nishimra

Push back the oldest error vector after recalculating GDIIS step without it. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1174 1136aad2-a195-0410-b898-f5ea1d11b9d8
a08731a 2012-12-05 10:57:28 Katsuhiko Nishimra

Implement GDIIS::Pop/PushOldest. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1173 1136aad2-a195-0410-b898-f5ea1d11b9d8
63fd9be 2012-12-05 10:57:27 Katsuhiko Nishimra

Use more stable test. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1172 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