提交: d0fea777c9b9e4ceb816b38a3ea07dbb538aef27 - MolDS (git)

Commit MetaInfo

• 修订版: d0fea777c9b9e4ceb816b38a3ea07dbb538aef27 (tree)
• 时间: 2012-11-27 13:39:54
• 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@1137 1136aad2-a195-0410-b898-f5ea1d11b9d8

更改概述

• modified: doc/README.txt
• modified: doc/refferences.txt
• modified: src/base/EularAngle.cpp
• modified: src/base/InputParser.cpp
• modified: src/base/InputParser.h
• modified: src/base/MallocerFreer.cpp
• modified: src/base/MallocerFreer.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/cndo/Cndo2.cpp
• modified: src/mc/MC.cpp
• modified: src/mc/MC.h
• modified: src/nasco/NASCO.cpp
• modified: src/nasco/NASCO.h
• modified: src/optimization/BFGS.cpp
• modified: src/optimization/BFGS.h
• modified: src/wrappers/Blas.cpp
• modified: src/zindo/ZindoS.cpp
• modified: test/FNC1_principal.dat
• modified: test/FNC1_rot120.dat
• modified: test/FNC1_translate.dat
• modified: test/c2h2_mndo_freq.dat
• modified: test/c2h6_am1.dat
• 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_am1_force.dat
• modified: test/c2h6_am1_freq.dat
• modified: test/c2h6_cndo2.dat
• modified: test/c2h6_indo.dat
• modified: test/c2h6_mndo.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_mndo_force.dat
• modified: test/c2h6_pm3.dat
• modified: test/c2h6_pm3_MC.dat
• modified: test/c2h6_pm3_davidsonCIS_singlet.dat
• modified: test/c2h6_pm3_davidsonCIS_singlet_force.dat
• modified: test/c2h6_pm3_directCIS_singlet.dat
• modified: test/c2h6_pm3_directCIS_singlet_MC.dat
• modified: test/c2h6_pm3_directCIS_singlet_force.dat
• modified: test/c2h6_pm3_force.dat
• modified: test/c2h6_pm3_freq.dat
• modified: test/c2h6_pm3_vdw.dat
• modified: test/c2h6_pm3_vdw_MC.dat
• modified: test/c2h6_pm3_vdw_force.dat
• modified: test/c2h6_pm3d.dat
• modified: test/c2h6_pm3pddg.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_pm3pddg_force.dat
• modified: test/c2h6_pm3pddg_opt_conjugate.dat
• modified: test/c2h6_pm3pddg_opt_steepest.dat
• modified: test/c2h6_pm3pddg_rpmd.dat
• modified: test/c2h6_zindos_davidsonCIS_singlet.dat
• modified: test/c2h6_zindos_directCIS_singlet.dat
• modified: test/c2h6_zindos_force.dat
• modified: test/ch4_am1.dat
• modified: test/ch4_am1_davidsonCIS_singlet.dat
• modified: test/ch4_am1_directCIS_singlet.dat
• modified: test/ch4_cndo2.dat
• modified: test/ch4_indo.dat
• modified: test/ch4_mndo.dat
• modified: test/ch4_mndo_davidsonCIS_singlet.dat
• modified: test/ch4_mndo_directCIS_singlet.dat
• modified: test/ch4_mndo_freq.dat
• modified: test/ch4_pm3.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-dimer_am1d_freq.dat
• modified: test/h2o-dimer_pddg_freq.dat
• modified: test/h2o-dimer_pm3d_freq.dat
• modified: test/h2o_am1_freq.dat
• modified: test/h2o_mndo_freq.dat
• modified: test/h2o_zindos_directCIS_singlet.dat
• modified: test/h2s_cndo2.dat
• modified: test/h2s_zindos_davidsonCIS_singlet.dat
• modified: test/h2s_zindos_directCIS_singlet.dat
• modified: test/nh3_mndo_freq.dat
• modified: test/nh3_pm3_freq.dat