Commit: 33e8ec27c9b8a142b162cd7cdfcca15ea32a7ceb - MolDS (git)

Commit MetaInfo

• Revision: 33e8ec27c9b8a142b162cd7cdfcca15ea32a7ceb (tree)
• Zeit: 2014-05-22 17:20:05
• Autor: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Log Message

Merge trunk into refactor_opt. #32881

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/refactor_opt@1674 1136aad2-a195-0410-b898-f5ea1d11b9d8

Ändern Zusammenfassung

• modified: doc/README.txt
• modified: doc/refferences.txt
• modified: src/Makefile
• modified: src/Makefile_GNU
• modified: src/am1/Am1.cpp
• modified: src/am1/Am1D.cpp
• modified: src/base/InputParser.cpp
• modified: src/base/InputParser.h
• modified: src/base/Parameters.cpp
• modified: src/base/Parameters.h
• modified: src/base/atoms/Atom.h
• add: src/base/atoms/Clatom.cpp
• add: src/base/atoms/Clatom.h
• add: src/base/atoms/Fatom.cpp
• add: src/base/atoms/Fatom.h
• modified: src/base/atoms/Satom.cpp
• modified: src/base/atoms/Znatom.cpp
• add: src/base/atoms/ghost/GhostClatom.cpp
• add: src/base/atoms/ghost/GhostClatom.h
• add: src/base/atoms/ghost/GhostFatom.cpp
• add: src/base/atoms/ghost/GhostFatom.h
• modified: src/base/factories/AtomFactory.cpp
• modified: src/cndo/Cndo2.cpp
• modified: src/cndo/Cndo2.h
• modified: src/indo/Indo.cpp
• modified: src/mndo/Mndo.cpp
• modified: src/mpi/AsyncCommunicator.h
• modified: src/optimization/BFGS.cpp
• modified: src/pm3/Pm3.cpp
• modified: src/pm3/Pm3D.cpp
• modified: src/pm3/Pm3Pddg.cpp
• add: src/tools/deriveParametersNDDO/data/AM1_Clatom.dat
• add: src/tools/deriveParametersNDDO/data/AM1_Fatom.dat
• add: src/tools/deriveParametersNDDO/data/MNDO_Clatom.dat
• add: src/tools/deriveParametersNDDO/data/MNDO_Fatom.dat
• add: src/tools/deriveParametersNDDO/data/PM3_Clatom.dat
• add: src/tools/deriveParametersNDDO/data/PM3_Fatom.dat
• modified: src/tools/deriveParametersNDDO/deriveParametersNDDO.cpp
• modified: src/wrappers/Blas.cpp
• modified: src/wrappers/Blas.h
• modified: src/zindo/ZindoS.cpp
• modified: test/Test_Of_MolDS.rb
• modified: test/c2h6_am1_davidsonCIS_singlet.dat
• modified: test/c2h6_am1_davidsonCIS_singlet_force.dat
• modified: test/c2h6_am1_directCIS_singlet.dat
• modified: test/c2h6_am1_directCIS_singlet_force.dat
• modified: test/c2h6_mndo_davidsonCIS_singlet.dat
• modified: test/c2h6_mndo_davidsonCIS_singlet_force.dat
• modified: test/c2h6_mndo_directCIS_singlet.dat
• modified: test/c2h6_mndo_directCIS_singlet_force.dat
• modified: test/c2h6_mndo_directCIS_singlet_force_heap_limit.dat
• modified: test/c2h6_pm3_davidsonCIS_singlet.dat
• modified: test/c2h6_pm3_davidsonCIS_singlet_force.dat
• modified: test/c2h6_pm3_directCIS_singlet_MC.dat
• add: test/c2h6_pm3_directCIS_singlet_UEP_sumCharges.dat
• add: test/c2h6_pm3_directCIS_singlet_UEP_sumCharges.in
• modified: test/c2h6_pm3_directCIS_singlet_force.dat
• modified: test/c2h6_pm3pddg_davidsonCIS_singlet.dat
• modified: test/c2h6_pm3pddg_davidsonCIS_singlet_force.dat
• modified: test/c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat
• modified: test/c2h6_pm3pddg_directCIS_singlet.dat
• modified: test/c2h6_pm3pddg_directCIS_singlet_force.dat
• modified: test/c2h6_zindos_directCIS_singlet_force.dat
• modified: test/c4h4s_zindos_directCIS_singlet.dat
• add: test/ch3cl_am1.dat
• add: test/ch3cl_am1.in
• add: test/ch3cl_mndo.dat
• add: test/ch3cl_mndo.in
• add: test/ch3cl_pm3.dat
• add: test/ch3cl_pm3.in
• add: test/ch3f_am1.dat
• add: test/ch3f_am1.in
• add: test/ch3f_mndo.dat
• add: test/ch3f_mndo.in
• add: test/ch3f_pm3.dat
• add: test/ch3f_pm3.in
• modified: test/ch4_am1_davidsonCIS_singlet.dat
• modified: test/ch4_am1_directCIS_singlet.dat
• modified: test/ch4_mndo_davidsonCIS_singlet.dat
• modified: test/ch4_mndo_directCIS_singlet.dat
• modified: test/ch4_pm3_davidsonCIS_singlet.dat
• modified: test/ch4_pm3_directCIS_singlet.dat
• 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
• delete: test/{c2h6_pm3_directCIS_singlet.dat => c2h6_pm3_directCIS_singlet_UEP.dat}
• delete: test/{c2h6_pm3_directCIS_singlet.in => c2h6_pm3_directCIS_singlet_UEP.in}
• delete: test/{c2h6_zindos_davidsonCIS_singlet.dat => c2h6_zindos_davidsonCIS_singlet_allTrans.dat}
• delete: test/{c2h6_zindos_davidsonCIS_singlet.in => c2h6_zindos_davidsonCIS_singlet_allTrans.in}
• delete: test/{c2h6_zindos_directCIS_singlet.dat => c2h6_zindos_directCIS_singlet_allTrans.dat}
• delete: test/{c2h6_zindos_directCIS_singlet.in => c2h6_zindos_directCIS_singlet_allTrans.in}