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013e4d0 2013-03-10 22:25:40 Mikiya Fujii

refactoring Blas::Dgemmm #30829

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1317 1136aad2-a195-0410-b898-f5ea1d11b9d8
c6d202b 2013-03-10 07:57:42 Mikiya Fujii

refactoring Blas::Dgemmm #30829

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1316 1136aad2-a195-0410-b898-f5ea1d11b9d8
32cd3ab 2013-03-10 07:23:12 Mikiya Fujii

refactoring Cndo2::RotateDiatmicOverlapAOsToSpaceFrame #30829

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1315 1136aad2-a195-0410-b898-f5ea1d11b9d8
af69b91 2013-03-10 07:19:10 Mikiya Fujii

refactoring Cndo2::RotateDiatmicOverlapAOsToSpaceFrame #30829

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1314 1136aad2-a195-0410-b898-f5ea1d11b9d8
7c76152 2013-03-10 07:12:23 Mikiya Fujii

refactoring Cndo2::RotateDiatmicOverlapAOsToSpaceFrame #30829

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1313 1136aad2-a195-0410-b898-f5ea1d11b9d8
996faaf 2013-03-10 07:01:25 Mikiya Fujii

refactoring Cndo2::CalcCartesianMatrixElementsByGTOExpansion #30829

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1312 1136aad2-a195-0410-b898-f5ea1d11b9d8
b5f752b 2013-03-09 07:16:58 Mikiya Fujii

refactoring Cndo2::GetGaussianOverlapAOsSaSb #30829

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1311 1136aad2-a195-0410-b898-f5ea1d11b9d8
5e418ae 2013-03-09 06:55:49 Mikiya Fujii

Rab is replaced with rAB

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1310 1136aad2-a195-0410-b898-f5ea1d11b9d8
dcb26e3 2013-03-09 06:34:46 Mikiya Fujii

speed up of calculation of forces on the GS #30829

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1309 1136aad2-a195-0410-b898-f5ea1d11b9d8
cd7443c 2013-03-02 02:20:48 Mikiya Fujii

Call and Caller graphs are added. #30867

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1308 1136aad2-a195-0410-b898-f5ea1d11b9d8
7884675 2013-03-02 01:55:11 Mikiya Fujii

config file for doxygen is added. #30867

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1307 1136aad2-a195-0410-b898-f5ea1d11b9d8
292d641 2013-03-02 01:47:33 Mikiya Fujii

Japanese was deleted for doxygen. #30867

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1306 1136aad2-a195-0410-b898-f5ea1d11b9d8
a06f6a7 2013-02-28 14:40:47 Mikiya Fujii

0-divide is avoided in mathematically exact way.#30045

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1305 1136aad2-a195-0410-b898-f5ea1d11b9d8
1d17f75 2013-02-27 03:01:34 Mikiya Fujii

Refactoring MNDO to speed up. #30829

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1304 1136aad2-a195-0410-b898-f5ea1d11b9d8
c39bc0a 2013-02-22 15:18:12 Mikiya Fujii

Refactoring MolDS.cpp and .h

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1303 1136aad2-a195-0410-b898-f5ea1d11b9d8
2c5cc53 2013-02-22 14:39:16 Mikiya Fujii

Unnecessary calculations is turned away. #30829

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1302 1136aad2-a195-0410-b898-f5ea1d11b9d8
02f49be 2013-02-15 21:07:58 Katsuhiko Nishimra

Merge trunk into branch automake. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1301 1136aad2-a195-0410-b898-f5ea1d11b9d8
132a714 2013-02-15 19:18:36 Mikiya Fujii

Allocation of arraies in MallocerFreer uses default constructor. #30749

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1300 1136aad2-a195-0410-b898-f5ea1d11b9d8
5ab348e 2013-02-15 19:09:35 Mikiya Fujii

Memory leak about ZindoS::atomicUnpairedPopulationCIS is fixed. #30786

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1299 1136aad2-a195-0410-b898-f5ea1d11b9d8
05cca7f 2013-02-15 10:26:36 Katsuhiko Nishimra

Fixed typo.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1298 1136aad2-a195-0410-b898-f5ea1d11b9d8
f828bcf 2013-02-12 05:05:52 Mikiya Fujii

test suit is updated for r1296. #30605

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1297 1136aad2-a195-0410-b898-f5ea1d11b9d8
95969ad 2013-02-12 05:05:04 Mikiya Fujii

RMS density is calculated as root MEAN value. #30605

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1296 1136aad2-a195-0410-b898-f5ea1d11b9d8
520b4fe 2013-02-11 00:29:18 Katsuhiko Nishimra

Bugfix on depend target. #30218

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1295 1136aad2-a195-0410-b898-f5ea1d11b9d8
eda8445 2013-02-11 00:18:08 Katsuhiko Nishimra

Fixed typo.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1294 1136aad2-a195-0410-b898-f5ea1d11b9d8
e81f124 2013-02-10 23:59:27 Katsuhiko Nishimra

Merge trunk into branch gdiis. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1293 1136aad2-a195-0410-b898-f5ea1d11b9d8
2230454 2013-02-10 23:58:24 Katsuhiko Nishimra

Fixed typo.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1292 1136aad2-a195-0410-b898-f5ea1d11b9d8
65a8643 2013-02-08 07:14:39 Mikiya Fujii

test suite is updated to be consistent with r1290. #30605

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1291 1136aad2-a195-0410-b898-f5ea1d11b9d8
c0e6fe4 2013-02-08 07:11:00 Mikiya Fujii

output of each SCF iteration is modified. #30605

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1290 1136aad2-a195-0410-b898-f5ea1d11b9d8
6304531 levelshift 2013-02-07 21:54:28 Katsuhiko Nishimra

tmp
401b320 2013-02-07 21:54:28 Katsuhiko Nishimra

tmp dsymmtest