Commit: d5d163bf4e64c4328ef5dbf63b1cbaa6830849ed - MolDS (git)

Commit MetaInfo

• Revisión: d5d163bf4e64c4328ef5dbf63b1cbaa6830849ed (tree)
• Tiempo: 2013-01-24 14:03:51
• Autor: 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@1248 1136aad2-a195-0410-b898-f5ea1d11b9d8

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• modified: src/cndo/Cndo2.cpp
• modified: src/cndo/Cndo2.h
• modified: src/wrappers/Blas.cpp
• modified: src/wrappers/Blas.h
• modified: test/FNC1_principal.dat
• modified: test/FNC1_rot120.dat
• modified: test/FNC1_translate.dat
• modified: test/Test_Of_MolDS.rb
• modified: test/c2h6-h2o-cluster_pm3pddg_freq.dat
• modified: test/c2h6-nh3-cluster_pm3d_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_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_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_bfgs.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_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_zindos_directCIS_singlet.dat
• modified: test/h2s_cndo2.dat
• modified: test/h2s_zindos_davidsonCIS_singlet.dat
• modified: test/h2s_zindos_directCIS_singlet.dat