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molds: Commit
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Revision
1758 (
tree
)
Time
2015-02-08 11:18:07
Author
ktns
Log Message
Merge trunk into branch automake.
#28588
Change Summary
modified:
branches/automake/test/FNC1_rot120.dat
modified:
branches/automake/test/c2h6_am1.dat
modified:
branches/automake/test/c2h6_pm3pddg_opt_conjugate.dat
modified:
branches/automake/test/c2h6_mndo_directCIS_singlet_force_heap_limit.dat
modified:
branches/automake/test/c2h6-nh3-cluster_pm3d_freq.dat
modified:
branches/automake/test/c2h6_pm3pddg_davidsonCIS_singlet_force.dat
modified:
branches/automake/test/c2h6_mndo_directCIS_singlet_force.dat
modified:
branches/automake/test/ch3f_am1.dat
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branches/automake/test/h2o-dimer_pm3d_opt_conjugate_space_fixed.dat
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branches/automake/test/c2h6_cndo2.dat
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branches/automake/test/c2h6_am1_davidsonCIS_singlet_force.dat
added:
branches/automake/test/h2o-dimer_am1d_ehrenfest.dat
modified:
branches/automake/test/c2h6_pm3_davidsonCIS_singlet.dat
modified:
branches/automake/test/c2h6_pm3_directCIS_singlet_UEP.dat
modified:
branches/automake/test/c2h6_indo.dat
modified:
branches/automake/test/ch3cl_pm3.dat
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branches/automake/test/c2h6_pm3d.dat
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branches/automake/test/h2o-dimer_pm3d_opt_bfgs_space_fixed.dat
added:
branches/automake/test/h2o-dimer_am1d_ehrenfest.in
modified:
branches/automake/test/c2h6_pm3pddg_davidsonCIS_singlet.dat
modified:
branches/automake/test/c2h6_pm3pddg_directCIS_singlet.dat
modified:
branches/automake/test/h2o-dimer_pm3d_opt_steepest_space_fixed.dat
modified:
branches/automake/test/c2h6-h2o-cluster_pm3pddg_freq.dat
modified:
branches/automake/test/c2h6_zindos_directCIS_singlet_allTrans.dat
modified:
branches/automake/test/c2h6_am1_davidsonCIS_singlet.dat
modified:
branches/automake/test/c2h6_pm3pddg_directCIS_singlet_force.dat
modified:
branches/automake/test/c2h6_am1_directCIS_singlet.dat
modified:
branches/automake/test/c2h6_pm3.dat
modified:
branches/automake/test/ch4_indo.dat
modified:
branches/automake/test/c2h6_am1_directCIS_singlet_force.dat
modified:
branches/automake/test/h2o_zindos_directCIS_singlet.dat
modified:
branches/automake/test/h2s_zindos_davidsonCIS_singlet.dat
modified:
branches/automake/test/ch3f_pm3.dat
modified:
branches/automake/test/c2h6_pm3_directCIS_singlet_MC.dat
modified:
branches/automake/test/c2h6_zindos_directCIS_singlet_force.dat
modified:
branches/automake/test/c2h6_mndo_davidsonCIS_singlet.dat
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branches/automake/test/c2h6_mndo_force.dat
modified:
branches/automake/test/c2h6_pm3pddg_force.dat
modified:
branches/automake/test/FNC1_translate.dat
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branches/automake/test/c2h6_mndo_davidsonCIS_singlet_force.dat
modified:
branches/automake/test/ch4_pm3_directCIS_singlet.dat
modified:
branches/automake/test/c2h6_am1_force.dat
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branches/automake/test/ch4_zindos_davidsonCIS_singlet.dat
modified:
branches/automake/test/ch4_zindos_directCIS_singlet.dat
modified:
branches/automake/test/c2h6_pm3_directCIS_singlet_UEP_sumCharges.dat
modified:
branches/automake/test/Test_Of_MolDS.rb
modified:
branches/automake/test/c2h6_pm3_force.dat
modified:
branches/automake/test/c2h6_pm3_MC.dat
modified:
branches/automake/test/c2h6_pm3_vdw.dat
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branches/automake/test/ch4_mndo_davidsonCIS_singlet.dat
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branches/automake/test/c2h6_zindos_force.dat
modified:
branches/automake/test/c2h6_pm3_davidsonCIS_singlet_force.dat
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branches/automake/test/ch4_am1.dat
modified:
branches/automake/test/c2h6_pm3_directCIS_singlet_force.dat
modified:
branches/automake/test/c2h6_mndo.dat
modified:
branches/automake/test/c2h6_pm3pddg_opt_gediis.dat
modified:
branches/automake/test/FNC1_principal.dat
modified:
branches/automake/test/c2h6_mndo_directCIS_singlet.dat
modified:
branches/automake/test/c2h6_pm3pddg_rpmd.dat
modified:
branches/automake/test/c2h6_pm3pddg_opt_bfgs.dat
modified:
branches/automake/test/ch4_cndo2.dat
modified:
branches/automake/test/c2h6_am1d.dat
modified:
branches/automake/test/ch4_pm3_davidsonCIS_singlet.dat
modified:
branches/automake/test/ch3cl_mndo.dat
modified:
branches/automake/test/c2h6_pm3pddg_opt_steepest.dat
modified:
branches/automake/test/h2s_cndo2.dat
modified:
branches/automake/test/c4h4s_zindos_directCIS_singlet.dat
modified:
branches/automake/test/ch3cl_am1.dat
modified:
branches/automake/test/ch4_mndo.dat
modified:
branches/automake/test/h2s_zindos_directCIS_singlet.dat
modified:
branches/automake/test/ch3f_mndo.dat
modified:
branches/automake/test/c2h6_zindos_davidsonCIS_singlet_allTrans.dat
modified:
branches/automake/test/h2o-dimer_pm3d_opt_gediis_space_fixed.dat
modified:
branches/automake/test/ch4_mndo_directCIS_singlet.dat
modified:
branches/automake/test/c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat
modified:
branches/automake/test/c2h6_pm3_vdw_force.dat
modified:
branches/automake/test/c2h6_pm3_vdw_MC.dat
modified:
branches/automake/test/c2h6_pm3pddg.dat
modified:
branches/automake/test/ch4_am1_davidsonCIS_singlet.dat
modified:
branches/automake/test/ch4_am1_directCIS_singlet.dat
modified:
branches/automake/test/ch4_pm3.dat
delete:
branches/automake/doc/refferences.txt
modified:
branches/automake/doc/README.txt
added:
branches/automake/doc/references.txt
added:
branches/automake/src/wrappers/ScaLapack.h
added:
branches/automake/src/wrappers/ScaLapack.cpp
modified:
branches/automake/src/Makefile.am
modified:
branches/automake/src/base/Parameters.cpp
modified:
branches/automake/src/base/InputParser.cpp
modified:
branches/automake/src/base/MolDS.h
modified:
branches/automake/src/base/Enums.h
modified:
branches/automake/src/base/atoms/Atom.cpp
modified:
branches/automake/src/base/Parameters.h
modified:
branches/automake/src/base/ElectronicStructure.h
modified:
branches/automake/src/base/MolDS.cpp
modified:
branches/automake/src/base/InputParser.h
modified:
branches/automake/src/cndo/Cndo2.cpp
modified:
branches/automake/src/cndo/Cndo2.h
modified:
branches/automake/src/zindo/ZindoS.h
modified:
branches/automake/src/zindo/ZindoS.cpp
added:
branches/automake/src/ehrenfest/Ehrenfest.cpp
added:
branches/automake/src/ehrenfest/Ehrenfest.h
added:
branches/automake/src/ehrenfest
modified:
branches/automake/src/mpi/MpiProcess.h
modified:
branches/automake/src/optimization/BFGS.cpp
modified:
branches/automake/src/indo/Indo.cpp
modified:
branches/automake/src/mndo/Mndo.h
modified:
branches/automake/src/mndo/Mndo.cpp
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