Commit: c8d7b2b08b73d5265fe6c67d82cfa3a9ac857776 - MolDS (git)

Commit MetaInfo

• Revisão: c8d7b2b08b73d5265fe6c67d82cfa3a9ac857776 (tree)
• Hora: 2014-01-10 01:24:34
• Autor: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Mensagem de Log

Merge trunk into branch automake. #28588

Conflicts:
src/Makefile
src/Makefile_GNU
src/cndo/Cndo2.cpp
src/mndo/Mndo.cpp
src/optimization/BFGS.cpp
src/wrappers/Blas.cpp
src/wrappers/Lapack.cpp
src/zindo/ZindoS.cpp

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1626 1136aad2-a195-0410-b898-f5ea1d11b9d8

Mudança Sumário

• modified: doc/README.txt
• modified: doc/refferences.txt
• add: doc/release_notes.txt
• modified: src/Main.cpp
• modified: src/am1/Am1.cpp
• modified: src/am1/Am1.h
• modified: src/am1/Am1D.cpp
• modified: src/am1/Am1D.h
• modified: src/base/ElectronicStructure.h
• modified: src/base/Enums.cpp
• modified: src/base/Enums.h
• modified: src/base/EularAngle.cpp
• modified: src/base/EularAngle.h
• modified: src/base/GTOExpansionSTO.cpp
• modified: src/base/GTOExpansionSTO.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/MathUtilities.h
• 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.cpp
• modified: src/base/PrintController.h
• modified: src/base/RealSphericalHarmonicsIndex.cpp
• modified: src/base/RealSphericalHarmonicsIndex.h
• modified: src/base/Uncopyable.h
• modified: src/base/Utilities.cpp
• modified: src/base/Utilities.h
• modified: src/base/atoms/Atom.cpp
• modified: src/base/atoms/Atom.h
• modified: src/base/atoms/Catom.cpp
• modified: src/base/atoms/Catom.h
• modified: src/base/atoms/Hatom.cpp
• modified: src/base/atoms/Hatom.h
• modified: src/base/atoms/Liatom.cpp
• modified: src/base/atoms/Liatom.h
• modified: src/base/atoms/Natom.cpp
• modified: src/base/atoms/Natom.h
• modified: src/base/atoms/Oatom.cpp
• modified: src/base/atoms/Oatom.h
• modified: src/base/atoms/Satom.cpp
• modified: src/base/atoms/Satom.h
• add: src/base/atoms/Znatom.cpp
• add: src/base/atoms/Znatom.h
• add: src/base/atoms/ghost/Ghost.cpp
• add: src/base/atoms/ghost/Ghost.h
• add: src/base/atoms/ghost/GhostCatom.cpp
• add: src/base/atoms/ghost/GhostCatom.h
• add: src/base/atoms/ghost/GhostHatom.cpp
• add: src/base/atoms/ghost/GhostHatom.h
• add: src/base/atoms/ghost/GhostLiatom.cpp
• add: src/base/atoms/ghost/GhostLiatom.h
• add: src/base/atoms/ghost/GhostNatom.cpp
• add: src/base/atoms/ghost/GhostNatom.h
• add: src/base/atoms/ghost/GhostOatom.cpp
• add: src/base/atoms/ghost/GhostOatom.h
• add: src/base/atoms/ghost/GhostSatom.cpp
• add: src/base/atoms/ghost/GhostSatom.h
• add: src/base/atoms/ghost/GhostZnatom.cpp
• add: src/base/atoms/ghost/GhostZnatom.h
• add: src/base/atoms/ghost/README.txt
• add: src/base/atoms/mm/EnvironmentalPointCharge.cpp
• add: src/base/atoms/mm/EnvironmentalPointCharge.h
• modified: src/base/containers/ThreadSafeQueue.cpp
• modified: src/base/containers/ThreadSafeQueue.h
• modified: src/base/factories/AtomFactory.cpp
• modified: src/base/factories/AtomFactory.h
• modified: src/base/factories/ElectronicStructureFactory.cpp
• modified: src/base/factories/ElectronicStructureFactory.h
• modified: src/base/factories/OptimizerFactory.cpp
• modified: src/base/factories/OptimizerFactory.h
• modified: src/base/loggers/DensityLogger.cpp
• modified: src/base/loggers/DensityLogger.h
• modified: src/base/loggers/HoleDensityLogger.cpp
• modified: src/base/loggers/HoleDensityLogger.h
• modified: src/base/loggers/MOLogger.cpp
• modified: src/base/loggers/MOLogger.h
• modified: src/base/loggers/ParticleDensityLogger.cpp
• modified: src/base/loggers/ParticleDensityLogger.h
• modified: src/cndo/Cndo2.cpp
• modified: src/cndo/Cndo2.h
• modified: src/cndo/ReducedOverlapAOsParameters.h
• add: src/config.h
• modified: src/indo/Indo.cpp
• modified: src/indo/Indo.h
• 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
• modified: src/mpi/AsyncCommunicator.cpp
• modified: src/mpi/AsyncCommunicator.h
• add: src/mpi/MpiInt.h
• modified: src/mpi/MpiProcess.cpp
• modified: src/mpi/MpiProcess.h
• modified: src/nasco/NASCO.cpp
• modified: src/nasco/NASCO.h
• modified: src/optimization/BFGS.cpp
• modified: src/optimization/BFGS.h
• modified: src/optimization/ConjugateGradient.cpp
• modified: src/optimization/ConjugateGradient.h
• modified: src/optimization/GEDIIS.cpp
• modified: src/optimization/GEDIIS.h
• modified: src/optimization/Optimizer.cpp
• modified: src/optimization/Optimizer.h
• modified: src/optimization/SteepestDescent.cpp
• modified: src/optimization/SteepestDescent.h
• modified: src/pm3/Pm3.cpp
• modified: src/pm3/Pm3.h
• modified: src/pm3/Pm3D.cpp
• modified: src/pm3/Pm3D.h
• modified: src/pm3/Pm3Pddg.cpp
• modified: src/pm3/Pm3Pddg.h
• modified: src/rpmd/RPMD.cpp
• modified: src/rpmd/RPMD.h
• modified: src/third_parties/rEnumStr/rEnumStr.h
• modified: src/tools/deriveParametersNDDO/README.txt
• add: src/tools/deriveParametersNDDO/data/AM1_Znatom.dat
• add: src/tools/deriveParametersNDDO/data/MNDO_Znatom.dat
• add: src/tools/deriveParametersNDDO/data/PM3_Znatom.dat
• modified: src/tools/deriveParametersNDDO/deriveParametersNDDO.cpp
• modified: src/tools/paramYZ/README.txt
• modified: src/tools/paramYZ/paramYZ.cpp
• modified: src/wrappers/Blas.cpp
• modified: src/wrappers/Blas.h
• modified: src/wrappers/Lapack.cpp
• modified: src/wrappers/Lapack.h
• modified: src/zindo/ZindoS.cpp
• modified: src/zindo/ZindoS.h
• modified: test/Test_Of_MolDS.rb
• modified: test/c2h6_mndo_directCIS_singlet_force_heap_limit.dat
• modified: test/c2h6_zindos_davidsonCIS_singlet.dat
• modified: test/c2h6_zindos_directCIS_singlet.dat
• modified: test/c2h6_zindos_directCIS_singlet_force.dat
• modified: test/c2h6_zindos_force.dat
• add: test/c4h4s_zindos_directCIS_singlet.dat
• add: test/c4h4s_zindos_directCIS_singlet.in
• modified: test/ch4_zindos_davidsonCIS_singlet.dat
• modified: test/ch4_zindos_directCIS_singlet.dat
• modified: test/h2o_zindos_directCIS_singlet.dat
• modified: test/h2s_zindos_davidsonCIS_singlet.dat
• modified: test/h2s_zindos_directCIS_singlet.dat