提交: 4c92cdc5838673710716ec5bb8b7118fabf66599 - MolDS (git)

Commit MetaInfo

• 修订版: 4c92cdc5838673710716ec5bb8b7118fabf66599 (tree)
• 时间: 2013-07-26 22:43:03
• 作者: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Log Message

Merge trunk into branch gdiis. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1442 1136aad2-a195-0410-b898-f5ea1d11b9d8

更改概述

• modified: doc/README.txt
• modified: src/Main.cpp
• modified: src/Makefile
• modified: src/Makefile_GNU
• modified: src/am1/Am1.cpp
• modified: src/am1/Am1D.cpp
• modified: src/base/Enums.h
• modified: src/base/EularAngle.cpp
• modified: src/base/EularAngle.h
• modified: src/base/InputParser.cpp
• modified: src/base/InputParser.h
• modified: src/base/MallocerFreer.cpp
• modified: src/base/MallocerFreer.h
• modified: src/base/MathUtilities.cpp
• modified: src/base/MolDS.cpp
• modified: src/base/MolDS.h
• modified: src/base/MolDSException.cpp
• modified: src/base/MolDSException.h
• modified: src/base/Molecule.cpp
• modified: src/base/Molecule.h
• modified: src/base/Parameters.cpp
• modified: src/base/Parameters.h
• modified: src/base/PrintController.h
• modified: src/base/RealSphericalHarmonicsIndex.cpp
• modified: src/base/RealSphericalHarmonicsIndex.h
• modified: src/base/Utilities.cpp
• modified: src/base/atoms/Atom.cpp
• modified: src/base/atoms/Atom.h
• modified: src/base/atoms/Catom.cpp
• modified: src/base/atoms/Hatom.cpp
• modified: src/base/atoms/Liatom.cpp
• modified: src/base/atoms/Natom.cpp
• modified: src/base/atoms/Oatom.cpp
• modified: src/base/atoms/Satom.cpp
• modified: src/base/factories/AtomFactory.cpp
• modified: src/base/factories/ElectronicStructureFactory.cpp
• modified: src/base/factories/OptimizerFactory.cpp
• modified: src/base/loggers/DensityLogger.cpp
• modified: src/base/loggers/HoleDensityLogger.cpp
• modified: src/base/loggers/MOLogger.cpp
• modified: src/base/loggers/ParticleDensityLogger.cpp
• modified: src/cndo/Cndo2.cpp
• modified: src/cndo/Cndo2.h
• modified: src/indo/Indo.cpp
• modified: src/mc/MC.cpp
• modified: src/mc/MC.h
• modified: src/md/MD.cpp
• modified: src/md/MD.h
• modified: src/mndo/Mndo.cpp
• modified: src/mndo/Mndo.h
• add: src/mpi/MpiProcess.cpp
• add: src/mpi/MpiProcess.h
• modified: src/nasco/NASCO.cpp
• modified: src/nasco/NASCO.h
• modified: src/optimization/BFGS.cpp
• modified: src/optimization/ConjugateGradient.cpp
• modified: src/optimization/Optimizer.cpp
• modified: src/optimization/SteepestDescent.cpp
• modified: src/pm3/Pm3.cpp
• modified: src/pm3/Pm3D.cpp
• modified: src/pm3/Pm3Pddg.cpp
• modified: src/rpmd/RPMD.cpp
• modified: src/wrappers/Blas.cpp
• modified: src/wrappers/Blas.h
• modified: src/wrappers/Lapack.cpp
• modified: src/zindo/ZindoS.cpp
• modified: src/zindo/ZindoS.h
• modified: test/Test_Of_MolDS.rb