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svn/refactor_opt
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397595b svn/refactor_opt 2014-05-26 16:00:22 Katsuhiko Nishimra

Merge trunk into refactor_opt. #32881

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1676 1136aad2-a195-0410-b898-f5ea1d11b9d8
cd6f752 svn/trunk 2014-05-26 15:58:58 Katsuhiko Nishimra

Use current force to check convergence. #32906

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1675 1136aad2-a195-0410-b898-f5ea1d11b9d8
33e8ec2 2014-05-22 17:20:05 Katsuhiko Nishimra

Merge trunk into refactor_opt. #32881

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1674 1136aad2-a195-0410-b898-f5ea1d11b9d8
66747e6 2014-05-08 19:08:33 Mikiya Fujii

Unnecesary code is delted.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1670 1136aad2-a195-0410-b898-f5ea1d11b9d8
23e2543 2014-04-29 14:02:11 Mikiya Fujii

Check for adding bare VdW is added. #33724

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1669 1136aad2-a195-0410-b898-f5ea1d11b9d8
4e2573b 2014-04-29 10:19:14 Mikiya Fujii

Add Cl (chlorine) #33722

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1668 1136aad2-a195-0410-b898-f5ea1d11b9d8
15f7024 2014-04-29 01:28:16 Mikiya Fujii

F (fluorine) is added. #33721

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1667 1136aad2-a195-0410-b898-f5ea1d11b9d8
ede84e6 2014-04-25 08:14:13 Mikiya Fujii

Unnecessary code is removed: Sulfer is not suported in INDO.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1666 1136aad2-a195-0410-b898-f5ea1d11b9d8
40d9dea 2014-04-25 08:12:16 Mikiya Fujii

Typo

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1665 1136aad2-a195-0410-b898-f5ea1d11b9d8
2babe74 2014-04-24 19:20:00 Mikiya Fujii

MPI in constructing HF-matrix is refactored. #31814

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1664 1136aad2-a195-0410-b898-f5ea1d11b9d8
c0a7303 2014-02-20 18:34:25 Mikiya Fujii

Bug in the constructor of Parameters-class is fixed. #33050

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1663 1136aad2-a195-0410-b898-f5ea1d11b9d8
818ce73 2014-02-20 09:22:22 Mikiya Fujii

Mndo::CalcTwoElecsAtomEpcCores is omp-parallelized. #32469

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1662 1136aad2-a195-0410-b898-f5ea1d11b9d8
0440249 2014-01-31 09:21:03 Mikiya Fujii

Summation of atomic charges of a part of molecule is implemented. #33050

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1661 1136aad2-a195-0410-b898-f5ea1d11b9d8
4714a56 2014-01-31 09:10:18 Mikiya Fujii

Refactoring: 2 test cases are renamed.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1660 1136aad2-a195-0410-b898-f5ea1d11b9d8
4cb770f 2014-01-20 10:19:02 Mikiya Fujii

Energy in nm units is printed. #32946

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1659 1136aad2-a195-0410-b898-f5ea1d11b9d8
72f150e 2014-01-17 17:17:22 Katsuhiko Nishimra

Use Dnrm2 in BFGS routine. #30379

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1654 1136aad2-a195-0410-b898-f5ea1d11b9d8
2e2bb6e 2014-01-17 17:17:18 Katsuhiko Nishimra

Add wrapper functions of BLAS dnrm2 routine. #30379

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1653 1136aad2-a195-0410-b898-f5ea1d11b9d8
797e548 2014-01-17 13:05:04 Mikiya Fujii

Refactoring: Add commnets for d-orbital.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1652 1136aad2-a195-0410-b898-f5ea1d11b9d8
d61b1cc 2014-01-17 11:24:19 Katsuhiko Nishimra

Unify Optimizer::SearchMinimum. #32881

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1651 1136aad2-a195-0410-b898-f5ea1d11b9d8
f06a59a 2014-01-17 11:24:18 Katsuhiko Nishimra

Delete copy constructors of OptimizerState classes. #32881

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1650 1136aad2-a195-0410-b898-f5ea1d11b9d8
5675d3b 2014-01-17 11:24:16 Katsuhiko Nishimra

Factor out Optimizer::UpdateState. #32881

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1649 1136aad2-a195-0410-b898-f5ea1d11b9d8
2e061c0 2014-01-17 11:24:14 Katsuhiko Nishimra

Add throw qualifier on OptimizerState::CastRef. #32881

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1648 1136aad2-a195-0410-b898-f5ea1d11b9d8
73d05e5 2014-01-17 11:24:12 Katsuhiko Nishimra

Factor out common data into OptimzerState. #32881

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1647 1136aad2-a195-0410-b898-f5ea1d11b9d8
5e5e06e 2014-01-17 11:24:08 Katsuhiko Nishimra

Factor out Optimizer::CalcNextStepGeometry. #32881

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1646 1136aad2-a195-0410-b898-f5ea1d11b9d8
8e71b65 2014-01-13 02:54:49 Katsuhiko Nishimra

Merge trunk into refactor_opt. #32881

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1645 1136aad2-a195-0410-b898-f5ea1d11b9d8
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