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0fbc267 2014-01-12 16:11:25 Katsuhiko Nishimra

Use current force to check convergence. #32906

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1644 1136aad2-a195-0410-b898-f5ea1d11b9d8
79a98bb 2014-01-11 21:21:41 Katsuhiko Nishimra

Factor Out Optimizer::PrepareState. #32881

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1643 1136aad2-a195-0410-b898-f5ea1d11b9d8
aecfbc2 2014-01-11 21:21:39 Katsuhiko Nishimra

Factor Out OutputOptimizationStepMessage. #32881

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1642 1136aad2-a195-0410-b898-f5ea1d11b9d8
e97b320 2014-01-11 21:21:36 Katsuhiko Nishimra

Factor out Optimizer::InitializeState. #32881

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1641 1136aad2-a195-0410-b898-f5ea1d11b9d8
40e76f6 2014-01-11 21:21:33 Katsuhiko Nishimra

Factor out OptimizerState::CastRef(). #32881

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1640 1136aad2-a195-0410-b898-f5ea1d11b9d8
60432c0 2014-01-11 03:52:27 ktns

Merge trunk into refactor_opt. #32881

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1639 1136aad2-a195-0410-b898-f5ea1d11b9d8
d5b846f 2014-01-11 03:44:51 ktns

Refactor BFGS::SearchMinimum using BFGSState. #32881

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1638 1136aad2-a195-0410-b898-f5ea1d11b9d8
1441be2 2014-01-10 19:10:57 mikiya_fujii

-lboost_system is added to makefiles for boost1.50.0 or later. #32883

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1637 1136aad2-a195-0410-b898-f5ea1d11b9d8
b7c32ff 2014-01-10 19:04:57 mikiya_fujii

Printing oscillator strength is added to CIS method. #32884

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1636 1136aad2-a195-0410-b898-f5ea1d11b9d8
da53aa7 2014-01-10 17:04:35 Katsuhiko Nishimra

Refactor UpdateSearchDirection using OptimizerState. #32881

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1635 1136aad2-a195-0410-b898-f5ea1d11b9d8
e0920d9 2014-01-10 17:04:33 Katsuhiko Nishimra

Refactor ConjugateGradient using OptimizerState. #32881

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1634 1136aad2-a195-0410-b898-f5ea1d11b9d8
9a9b8ba 2014-01-10 17:04:32 Katsuhiko Nishimra

Refactor SteepestDescent using OptimizerState. #32881

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1633 1136aad2-a195-0410-b898-f5ea1d11b9d8
485b5ab 2014-01-10 16:57:33 ktns

Create branch refactor_opt

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1632 1136aad2-a195-0410-b898-f5ea1d11b9d8
7e4df72 2014-01-10 11:22:55 Katsuhiko Nishimra

clean target calls clean target on the build directory. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1631 1136aad2-a195-0410-b898-f5ea1d11b9d8
6992863 2014-01-10 01:24:38 Katsuhiko Nishimra

Generate files by autoreconf 2.69 with automake 1.11.6. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1630 1136aad2-a195-0410-b898-f5ea1d11b9d8
cce1e56 2014-01-10 01:24:38 Katsuhiko Nishimra

Copy source file list into Makefile.am from trunk. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1629 1136aad2-a195-0410-b898-f5ea1d11b9d8
4efed2c 2014-01-10 01:24:37 Katsuhiko Nishimra

Change final output file name. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1628 1136aad2-a195-0410-b898-f5ea1d11b9d8
71ee220 2014-01-10 01:24:36 Katsuhiko Nishimra

Check mkl_lapacke.h. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1627 1136aad2-a195-0410-b898-f5ea1d11b9d8
c8d7b2b 2014-01-10 01:24:34 Katsuhiko Nishimra

Merge trunk into branch automake. #28588

Conflicts:
src/Makefile
src/Makefile_GNU
src/cndo/Cndo2.cpp
src/mndo/Mndo.cpp
src/optimization/BFGS.cpp
src/wrappers/Blas.cpp
src/wrappers/Lapack.cpp
src/zindo/ZindoS.cpp

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1626 1136aad2-a195-0410-b898-f5ea1d11b9d8
ca0efff svn/shared_ptr 2014-01-09 18:09:42 ktns

Create branch shared_ptr

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/shared_ptr@1625 1136aad2-a195-0410-b898-f5ea1d11b9d8
58525f1 2014-01-09 14:47:43 Katsuhiko Nishimra

Fix BFGS rollback code. #32879

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1624 1136aad2-a195-0410-b898-f5ea1d11b9d8
8c6e179 2014-01-08 17:51:20 Katsuhiko Nishimra

Swap DoDamp and DoDIIS #32869

DoDamp skews DIIS error vectors

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1623 1136aad2-a195-0410-b898-f5ea1d11b9d8
6703ffa 2014-01-08 15:59:16 Mikiya Fujii

Zn atom is added to Makefile_GNU. #32866

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1622 1136aad2-a195-0410-b898-f5ea1d11b9d8
be15a1d 2014-01-08 15:57:23 Mikiya Fujii

GTO expansions of STO of 4s, 4p, and 4d is added. #32866

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1621 1136aad2-a195-0410-b898-f5ea1d11b9d8
926a37b 2014-01-08 10:37:12 Mikiya Fujii

Zn is added to MNDO, AM1, and PM3. However, dipole moment can not be calculated yet. #32866

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1620 1136aad2-a195-0410-b898-f5ea1d11b9d8
308293b 2014-01-07 09:56:30 Mikiya Fujii

README in src/tools/paramYZ is updated. #32852

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1619 1136aad2-a195-0410-b898-f5ea1d11b9d8
a6b763e 2014-01-07 00:48:27 Mikiya Fujii

release note for 0.3.1 is added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1618 1136aad2-a195-0410-b898-f5ea1d11b9d8
e372fcf 2014-01-07 00:42:58 Mikiya Fujii

refactoring center of dipole

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1617 1136aad2-a195-0410-b898-f5ea1d11b9d8
b0f9ac3 2014-01-06 09:49:54 Mikiya Fujii

Copyright is updated for 2014. #32840

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1616 1136aad2-a195-0410-b898-f5ea1d11b9d8
cb6ecc3 2014-01-05 19:11:19 Mikiya Fujii

Bugs of grammar in README are fixed.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1615 1136aad2-a195-0410-b898-f5ea1d11b9d8