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[Done] Maintenance for Infrastructure full replacement
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Milestone: Active
ver0.4.0
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mikiya_fujii
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Latest Commits
Subversion
2016-12-15 17:29
elapsed time of each ehrenfest step is output. #30947 #29965
mikiya_fujii
SVN: rev 1838
2016-12-14 09:38
Molecule::CalcDistanceAtomsEpcs is hybrid(MPI/openMP) re-...
mikiya_fujii
SVN: rev 1837
2016-12-14 09:22
Molecule::CalcDistanceEpcs is hybrid(MPI/openMP) parallel...
mikiya_fujii
SVN: rev 1836
2016-12-14 09:18
Molecule::CalcDistanceAtoms is hybrid(MPI/openMP) re-para...
mikiya_fujii
SVN: rev 1835
2016-12-14 09:14
Molecule::CalcDistanceAtoms is hybrid(MPI/openMP) paralle...
mikiya_fujii
SVN: rev 1834
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2014-04-24 19:19
MPI-parallelization
mikiya_fujii
MPI-parallelization
2013-12-19 10:48
environmental point charges
mikiya_fujii
Environmental point charges are added for MNDO series(MNDO, AM1, PM3, AM1-D, PM3-D, and PDDG/PM3). This is a cheap v...
2013-12-19 10:47
Abort BFGS optimization if RFO scaling factor is too large
ktns
If the approximated Hessian matrix is too poor, the trust radius can go too small and RFO step scaling factor can go ...
2013-12-19 10:27
Use iterator in InputParser
(None)
Use an iterator instead of an index to iterate input terms.
2013-12-19 09:12
Semiclassical method (NASCO)
mikiya_fujii
Semiclassical method (NASCO)
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2011-09-23 06:45
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2016-08-22 20:34
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guillaumegodin
great. it works and give opportunity to improve it.
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2013-12-27 19:37
dev
mikiya_fujii
2013-12-27 19:36
dev
mikiya_fujii
2013-12-27 19:34
dev
mikiya_fujii
2013-08-05 02:39
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2013-07-18 17:00
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3 - Alpha
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License
GNU General Public License v3 (GPLv3)
Natural Language
English
Operating System
Linux
Programming Language
C++
Topics
Chemistry
,
Molecular Science
,
Physics
User Interface
Command-line
