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Rev. Time Author
2411b4a 2013-08-23 16:09:48 Katsuhiko Nishimra

Test for GEDIIS optimization is added. #31854

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1494 1136aad2-a195-0410-b898-f5ea1d11b9d8

2b6c28e 2013-08-23 16:06:34 Katsuhiko Nishimra

Update README.txt for GEDIIS optimization method. #31854

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1493 1136aad2-a195-0410-b898-f5ea1d11b9d8

2f58139 2013-08-23 16:06:32 Katsuhiko Nishimra

Limit the number of GEDIIS history entries. #31854

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1492 1136aad2-a195-0410-b898-f5ea1d11b9d8

c321747 2013-08-23 16:06:31 Katsuhiko Nishimra

Implement GEDIIS::SearchMinimum. #31854

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1491 1136aad2-a195-0410-b898-f5ea1d11b9d8

4a524e3 2013-08-23 16:06:30 Katsuhiko Nishimra

Implement GEDIISHistory::DiscardEntries. #31854

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1490 1136aad2-a195-0410-b898-f5ea1d11b9d8

56a93d2 2013-08-23 16:06:29 Katsuhiko Nishimra

Implement GEDIISHistory::SolveGEDIISEquation. #31854

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1489 1136aad2-a195-0410-b898-f5ea1d11b9d8

6915ab8 2013-08-23 16:06:26 Katsuhiko Nishimra

Implement GEDIISHistory::AddEntry. #31854

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1488 1136aad2-a195-0410-b898-f5ea1d11b9d8

e103033 2013-08-23 16:06:25 Katsuhiko Nishimra

Skeleton for GEDIISHistory class. #31854

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1487 1136aad2-a195-0410-b898-f5ea1d11b9d8

1bfd88b 2013-08-23 16:06:24 Katsuhiko Nishimra

Utilize GEDIIS optimization method. #31854

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1486 1136aad2-a195-0410-b898-f5ea1d11b9d8

e994cd9 2013-08-23 16:06:23 Katsuhiko Nishimra

Scaffold for GEDIIS class. #31854

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1485 1136aad2-a195-0410-b898-f5ea1d11b9d8

4bd78bf 2013-08-23 16:06:21 Katsuhiko Nishimra

Declaration of GEDIIS optimization class. #31854

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1484 1136aad2-a195-0410-b898-f5ea1d11b9d8

ac3c812 2013-08-23 16:06:18 Katsuhiko Nishimra

Add reference of GEDIIS. #31854

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1483 1136aad2-a195-0410-b898-f5ea1d11b9d8

bc389f6 2013-08-22 18:04:45 Mikiya Fujii

MolDS_base::MathUtilities::Max and MolDS_base::MathUtilities::min is replaced with std::max and std::min.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1482 1136aad2-a195-0410-b898-f5ea1d11b9d8

459685b 2013-08-22 17:56:32 Mikiya Fujii

Bug in linking is fixed. #31814

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1481 1136aad2-a195-0410-b898-f5ea1d11b9d8

7cd2f40 2013-08-22 12:00:40 Mikiya Fujii

number of threads are not changed for asynchronous mpi #31814

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1480 1136aad2-a195-0410-b898-f5ea1d11b9d8

5e05f80 2013-08-21 02:15:54 Mikiya Fujii

Refactoring: tmpMatrixBC is repeatedly used for multi-call of Dgemmm. #31814

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1479 1136aad2-a195-0410-b898-f5ea1d11b9d8

fe928f2 2013-08-20 21:04:34 Mikiya Fujii

Refactoring: pow is replaced. #31850

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1478 1136aad2-a195-0410-b898-f5ea1d11b9d8

cb151c3 2013-08-20 20:20:27 Mikiya Fujii

Refactoring: pow is replaced. #31850

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1477 1136aad2-a195-0410-b898-f5ea1d11b9d8

1c08913 2013-08-20 18:47:29 Mikiya Fujii

Refactoring: pow is replaced. #31850

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1476 1136aad2-a195-0410-b898-f5ea1d11b9d8

55598de 2013-08-20 11:08:25 Mikiya Fujii

Refactoring: cashe of real spherical harmonics index to speed up. #31814

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1475 1136aad2-a195-0410-b898-f5ea1d11b9d8

5613ccc 2013-08-19 19:05:47 Mikiya Fujii

Asynchronous MPI communication is implemented. #31814

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1474 1136aad2-a195-0410-b898-f5ea1d11b9d8

c7cd77e 2013-08-12 17:48:48 Katsuhiko Nishimra

Test script accepts test names with directory. #28969

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1473 1136aad2-a195-0410-b898-f5ea1d11b9d8

63a3add 2013-08-12 17:48:46 Katsuhiko Nishimra

Move OutputLog for Hill climbing. #31856

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1472 1136aad2-a195-0410-b898-f5ea1d11b9d8

8e395b1 2013-08-09 16:42:39 Mikiya Fujii

Refactoring order of header-fiels.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1471 1136aad2-a195-0410-b898-f5ea1d11b9d8

6108594 2013-08-08 19:43:44 Katsuhiko Nishimra

Use Blas::Dcopy in BFGS::SearchMinimum. #31856

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1470 1136aad2-a195-0410-b898-f5ea1d11b9d8

8e6c40d 2013-08-08 19:43:43 Katsuhiko Nishimra

Factor out BFGS::Storemoleculargeometry. #31856

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1469 1136aad2-a195-0410-b898-f5ea1d11b9d8

8253f95 2013-08-08 19:43:41 Katsuhiko Nishimra

Factor out BFGS::CalcDisplacement. #31856

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1468 1136aad2-a195-0410-b898-f5ea1d11b9d8

11fa5a8 2013-08-08 19:43:40 Katsuhiko Nishimra

Factor out BFGS::RollbackMolecularGeometry. #31856

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1467 1136aad2-a195-0410-b898-f5ea1d11b9d8

58acae0 2013-08-08 19:43:39 Katsuhiko Nishimra

Factor out BFGS::UpdateTrustRadius. #31856

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1466 1136aad2-a195-0410-b898-f5ea1d11b9d8

635de0b 2013-08-08 19:43:38 Katsuhiko Nishimra

Factor out BFGS::ApproximateEnergyChange. #31856

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1465 1136aad2-a195-0410-b898-f5ea1d11b9d8