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ax_blas_orig
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9e5319c ax_blas_orig 2012-12-19 04:45:29 Katsuhiko Nishimra

Downloaded latest version of ax_blas.m4. #28588

see http://www.gnu.org/software/autoconf-archive/ax_blas.html.
901beee 2012-07-10 14:38:48 Katsuhiko Nishimra

Utilize AX_BLAS and AX_LAPACK macro in configure.ac. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@885 1136aad2-a195-0410-b898-f5ea1d11b9d8
cc38602 2012-07-10 14:38:42 Katsuhiko Nishimra

Remove -lboost_random from LDFLAGS. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@884 1136aad2-a195-0410-b898-f5ea1d11b9d8
2bd1989 2012-07-10 14:38:36 Katsuhiko Nishimra

Merge trunk into automake. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@883 1136aad2-a195-0410-b898-f5ea1d11b9d8
0b05206 2012-07-09 03:06:20 Katsuhiko Nishimra

Refactor parallelization in BFGS::UpdateHessian. #28955

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@873 1136aad2-a195-0410-b898-f5ea1d11b9d8
f03a458 2012-07-08 22:13:51 Mikiya Fujii

test for conjugate gradient is added. #28900

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@872 1136aad2-a195-0410-b898-f5ea1d11b9d8
4dc76eb 2012-07-07 22:47:04 Katsuhiko Nishimra

Fix a bug on ConjugateGradient::SearchMinimum. #28775

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@871 1136aad2-a195-0410-b898-f5ea1d11b9d8
6c1632c 2012-07-06 09:48:46 Mikiya Fujii

MD-class is refactored to uphold DRY. #28924

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@870 1136aad2-a195-0410-b898-f5ea1d11b9d8
3ded3e7 2012-07-06 09:30:57 Mikiya Fujii

Mndo::CalcHessian is partially implemented. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@869 1136aad2-a195-0410-b898-f5ea1d11b9d8
3f3330e 2012-07-06 03:53:02 Mikiya Fujii

Some methods to calculate Hessian elements are added. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@868 1136aad2-a195-0410-b898-f5ea1d11b9d8
ce02551 2012-07-06 02:28:41 Mikiya Fujii

Overloads for derivatives of diatomic overlap are added. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@867 1136aad2-a195-0410-b898-f5ea1d11b9d8
ec8ff00 2012-07-05 05:20:13 Katsuhiko Nishimra

typo fix: roop -> loop #28772

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@866 1136aad2-a195-0410-b898-f5ea1d11b9d8
403c571 2012-07-04 19:13:29 Mikiya Fujii

Mndo::Calchessian is partially implemented. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@865 1136aad2-a195-0410-b898-f5ea1d11b9d8
206b36f 2012-07-03 03:13:52 Mikiya Fujii

some comments are added. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@863 1136aad2-a195-0410-b898-f5ea1d11b9d8
90f952f 2012-07-03 03:12:39 Mikiya Fujii

vdw correction in Mndo::CalcHessianSCF is implemented. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@862 1136aad2-a195-0410-b898-f5ea1d11b9d8
bd6d4e8 2012-07-03 02:59:44 Mikiya Fujii

Cndo2::GetDiatomVdWCorrectionSecondDerivative is added. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@861 1136aad2-a195-0410-b898-f5ea1d11b9d8
0f3391f 2012-07-03 01:35:27 Mikiya Fujii

test for pm3d is added. #28905

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@860 1136aad2-a195-0410-b898-f5ea1d11b9d8
bde032d 2012-07-03 01:13:07 Mikiya Fujii

Cndo2::GetDiatomVdWCorrectionEnergyFirstDerivative is refactored. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@859 1136aad2-a195-0410-b898-f5ea1d11b9d8
24c26ce 2012-07-03 01:04:06 Mikiya Fujii

Cndo2::GetDiatomVdWCorrectionEnergy is refactored. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@858 1136aad2-a195-0410-b898-f5ea1d11b9d8
a20e915 2012-07-02 19:16:53 Mikiya Fujii

Pm3Pddg::GetDiatomCoreRepulsionSecondDerivative is implemented. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@857 1136aad2-a195-0410-b898-f5ea1d11b9d8
579a9ba 2012-07-02 16:09:47 Katsuhiko Nishimra

Test for BFGS optimization is added. #28764

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@856 1136aad2-a195-0410-b898-f5ea1d11b9d8
8d48a02 2012-07-02 15:58:55 Katsuhiko Nishimra

Update README with information about BFGS optimization method. #28764

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@855 1136aad2-a195-0410-b898-f5ea1d11b9d8
704481b 2012-07-02 15:47:44 Katsuhiko Nishimra

Implemented input parsing routine for BFGS method. #28764

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@854 1136aad2-a195-0410-b898-f5ea1d11b9d8
81e007f 2012-07-02 15:40:37 Mikiya Fujii

Pm3Pddg::GetPddgAdditonalDiatomCoreRepulsionTermSecondDerivative is added. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@853 1136aad2-a195-0410-b898-f5ea1d11b9d8
f6cbb02 2012-07-02 15:33:54 Mikiya Fujii

Pm3Pddg::GetDiatomCoreRepulsionEnergyFirstDerivative is refactored. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@852 1136aad2-a195-0410-b898-f5ea1d11b9d8
f571786 2012-07-02 15:30:29 Mikiya Fujii

Pm3Pddg::GetDiatomCoreRepulsionEnergy is refactored. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@851 1136aad2-a195-0410-b898-f5ea1d11b9d8
1086ad7 2012-07-02 15:19:42 Mikiya Fujii

typo, again

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@850 1136aad2-a195-0410-b898-f5ea1d11b9d8
06d24f2 2012-07-02 15:18:52 Mikiya Fujii

typo

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@849 1136aad2-a195-0410-b898-f5ea1d11b9d8
8becc77 2012-07-02 13:20:33 Mikiya Fujii

pddg additional terms are refactored in Pm3Pddg class. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@848 1136aad2-a195-0410-b898-f5ea1d11b9d8
56113b3 2012-07-02 03:34:46 Katsuhiko Nishimra

OpenMP parallelization in BFGS::UpdateHessian. #28764

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@847 1136aad2-a195-0410-b898-f5ea1d11b9d8