Create branch gdiis

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1068 1136aad2-a195-0410-b898-f5ea1d11b9d8
Create GDIIS optimize helper class. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1069 1136aad2-a195-0410-b898-f5ea1d11b9d8
Add GDIIS source files onto Makefile. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1070 1136aad2-a195-0410-b898-f5ea1d11b9d8
Use GDIIS in BFGS optimization. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1071 1136aad2-a195-0410-b898-f5ea1d11b9d8
Compare RFO step and GDIIS step and reject unreliable GDIIS step.  #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1072 1136aad2-a195-0410-b898-f5ea1d11b9d8
Calculate expected/actural ratio properly with GDIIS step. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1073 1136aad2-a195-0410-b898-f5ea1d11b9d8
Discard current GDIIS data if GDIIS matrix is singular. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1074 1136aad2-a195-0410-b898-f5ea1d11b9d8
Recalculate RFO step only when GDIIS step has been taken. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1075 1136aad2-a195-0410-b898-f5ea1d11b9d8
GDIIS logging is implemented. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1076 1136aad2-a195-0410-b898-f5ea1d11b9d8
Reimplemented GDIIS with std::list #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1077 1136aad2-a195-0410-b898-f5ea1d11b9d8
GDIIS::DiscardOldest is implemented. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1078 1136aad2-a195-0410-b898-f5ea1d11b9d8
Make GDIIS::DiscardPrevious/Oldest fail-safe. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1079 1136aad2-a195-0410-b898-f5ea1d11b9d8
New test of PM3/BFGS on CH4

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1080 1136aad2-a195-0410-b898-f5ea1d11b9d8
Separate GDIIS::DoGDIIS into Update and CalcGDIIS. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1081 1136aad2-a195-0410-b898-f5ea1d11b9d8
Recalculate a GDIIS step without the oldest data when the step fails. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1082 1136aad2-a195-0410-b898-f5ea1d11b9d8
Merge trunk into branch gdiis. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1087 1136aad2-a195-0410-b898-f5ea1d11b9d8
Merge trunk into branch gdiis. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1104 1136aad2-a195-0410-b898-f5ea1d11b9d8
Merge trunk into branch gdiis. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1137 1136aad2-a195-0410-b898-f5ea1d11b9d8
Use std::numeric_limits::infinity instead of 1.0/0.0. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1138 1136aad2-a195-0410-b898-f5ea1d11b9d8
Merge trunk into branch gdiis. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1141 1136aad2-a195-0410-b898-f5ea1d11b9d8