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lapack
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c608ceb lapack svn/lapack 2012-06-05 23:44:54 Katsuhiko Nishimra

Create new branch `lapack'. #28645

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/lapack@718 1136aad2-a195-0410-b898-f5ea1d11b9d8
00cdf63 2012-06-05 23:43:18 Katsuhiko Nishimra

Merge trunk into automake branch. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@717 1136aad2-a195-0410-b898-f5ea1d11b9d8
79475ad 2012-06-05 22:07:07 Mikiya Fujii

Makefile is refactored #28644

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@716 1136aad2-a195-0410-b898-f5ea1d11b9d8
6268bc8 2012-06-05 18:59:57 Katsuhiko Nishimra

Added missing bracket and parenthesis. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@715 1136aad2-a195-0410-b898-f5ea1d11b9d8
fe30e14 2012-06-05 18:17:46 Katsuhiko Nishimra

Implement enable-release option. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@714 1136aad2-a195-0410-b898-f5ea1d11b9d8
5a76820 2012-06-05 18:17:42 Katsuhiko Nishimra

Define clean target. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@713 1136aad2-a195-0410-b898-f5ea1d11b9d8
ab854d9 2012-06-05 18:17:41 Katsuhiko Nishimra

Define dependency onto source files. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@712 1136aad2-a195-0410-b898-f5ea1d11b9d8
f208c7b 2012-06-05 12:56:17 Mikiya Fujii

Implementation of Mndo::GetNddoRepulsionIntegralSecondDerivative #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@711 1136aad2-a195-0410-b898-f5ea1d11b9d8
35df77d 2012-06-05 12:01:04 Katsuhiko Nishimra

Dependency workaround. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@710 1136aad2-a195-0410-b898-f5ea1d11b9d8
88086b9 2012-06-05 12:01:04 Katsuhiko Nishimra

Jobserver workaround. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@709 1136aad2-a195-0410-b898-f5ea1d11b9d8
3838cca 2012-06-05 12:01:03 Katsuhiko Nishimra

Check mkl with function `dsyevd'. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@708 1136aad2-a195-0410-b898-f5ea1d11b9d8
cfbaef6 2012-06-04 22:50:48 Katsuhiko Nishimra

Check if configure is running under src directory. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@707 1136aad2-a195-0410-b898-f5ea1d11b9d8
1271c80 2012-06-04 22:50:48 Katsuhiko Nishimra

Define rules for building under src/build directory. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@706 1136aad2-a195-0410-b898-f5ea1d11b9d8
618f8d6 2012-06-04 19:34:07 Katsuhiko Nishimra

Merge trunk into automake. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@705 1136aad2-a195-0410-b898-f5ea1d11b9d8
b1d5d9d 2012-06-04 12:38:33 Mikiya Fujii

Some methods to malloc and free temporary matrices for first and second derivatives of overlap integral are changed to private from protected. . #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@704 1136aad2-a195-0410-b898-f5ea1d11b9d8
d2edb10 2012-06-04 12:35:35 Mikiya Fujii

Cndo2::CalcDiatomicOverlapFirstDerivative is refactored. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@703 1136aad2-a195-0410-b898-f5ea1d11b9d8
0c2fc0b 2012-06-04 12:26:33 Mikiya Fujii

Cndo2::CalcDiatomicOverlapSecondDerivative is refactored. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@702 1136aad2-a195-0410-b898-f5ea1d11b9d8
b5fbea7 2012-06-04 10:33:45 Mikiya Fujii

Mndo::errorMessageGetNddoRepulsionIntegralSecondDerivative is added. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@701 1136aad2-a195-0410-b898-f5ea1d11b9d8
e6dfb60 2012-06-04 10:09:43 Mikiya Fujii

Mndo::GetNddoRepulsionIntegral and Mndo::GetNddoRepulsionIntegralFirstDerivative are changed to private from protected. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@700 1136aad2-a195-0410-b898-f5ea1d11b9d8
2357dd3 2012-06-03 23:11:34 Mikiya Fujii

Implementation of Mndo::GetSemiEmpiricalMultipoleInteractionSecondDerivative. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@699 1136aad2-a195-0410-b898-f5ea1d11b9d8
3bb6cba 2012-06-03 18:49:34 Mikiya Fujii

Equation numbers for NDDO-multipole-multipole interactions.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@698 1136aad2-a195-0410-b898-f5ea1d11b9d8
0792a7e 2012-06-03 17:25:01 Mikiya Fujii

Implemented Cndo2::CalcDiatomicOverlapSecondDerivative. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@697 1136aad2-a195-0410-b898-f5ea1d11b9d8
c11ab04 2012-06-03 16:21:22 Mikiya Fujii

Cndo2::FreeDiatomicOverlapSecondDeriTemps is added. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@696 1136aad2-a195-0410-b898-f5ea1d11b9d8
2386d90 2012-06-03 16:16:13 Mikiya Fujii

Cndo2::reeDiatomicOverlapFirstDeriTemps is refactored #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@695 1136aad2-a195-0410-b898-f5ea1d11b9d8
5529453 2012-06-03 15:36:02 Mikiya Fujii

Refactor CalcDiatomicOverlapFirstDerivative #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@694 1136aad2-a195-0410-b898-f5ea1d11b9d8
b06fe71 2012-06-03 15:35:24 Mikiya Fujii

Refactor CalcDiatomicOverlapFirstDerivative #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@693 1136aad2-a195-0410-b898-f5ea1d11b9d8
491f263 2012-06-03 15:31:34 Mikiya Fujii

Rename Cndo2::FreeDiatomicOverlapDeriTemps to Cndo2::FreeDiatomicOverlapFirstDeriTemps. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@692 1136aad2-a195-0410-b898-f5ea1d11b9d8
ae96610 2012-06-02 08:33:29 Mikiya Fujii

Cndo2::CalcRotatingMatrixSecondDerivatives is added. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@691 1136aad2-a195-0410-b898-f5ea1d11b9d8
e8dcd62 2012-06-01 22:02:35 Mikiya Fujii

rMatFirstDeri is renamed to rMatFirstDerivatives for distinguish second derivatives. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@690 1136aad2-a195-0410-b898-f5ea1d11b9d8
7bd6c74 2012-06-01 21:52:58 Mikiya Fujii

rMatDeri is renamed to rMatFirstDerivatives for distinguish second derivatives. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@689 1136aad2-a195-0410-b898-f5ea1d11b9d8