提交: 565e91922b2ce5111e71332f4670d7b100aa3d04 - MolDS (git)

Commit MetaInfo

• 修订版: 565e91922b2ce5111e71332f4670d7b100aa3d04 (tree)
• 时间: 2012-12-12 18:47:24
• 作者: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

Output format of Mulliken in SCF is changed. #28791

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1189 1136aad2-a195-0410-b898-f5ea1d11b9d8

更改概述

• modified: src/cndo/Cndo2.cpp
• modified: src/cndo/Cndo2.h
• modified: test/FNC1_principal.dat
• modified: test/FNC1_rot120.dat
• modified: test/FNC1_translate.dat
• 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