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(51 matches)
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Summary
Owner
Reporter
Type
MileStone
Component
Priority
Severity
Status
Resolution
ID
Open Date
Last Update
Summary
Owner
Reporter
Type
MileStone
Component
Priority
Severity
Status
Resolution
35984
2016-01-26 13:19
2016-01-26 13:36
bug in calculating mulliken in excited states
mikiya_fujii
mikiya_fujii
Bugs
ver0.4.0
7
7
Closed
Fixed
34642
2014-11-26 17:22
2014-11-27 00:57
bugs in parallel calculation of forces
mikiya_fujii
mikiya_fujii
Bugs
ver0.4.0
7
5 - Medium
Closed
Fixed
30045
2012-11-08 03:45
2013-02-28 14:43
GetForce returns NaN
mikiya_fujii
ktns
Bugs
ver0.3.0 (closed)
7
7
Closed
Fixed
29535
2012-09-13 12:17
2012-09-13 14:52
Unit of pddgExponent is incorrect
mikiya_fujii
mikiya_fujii
Bugs
ver0.2 (closed)
7
4
Closed
Fixed
28664
2012-06-07 23:09
2012-06-07 23:18
Enable PM3-D and AM1-D to run MD, RPMD, and OPTIMIZATION.
mikiya_fujii
mikiya_fujii
Bugs
ver0.2 (closed)
7
7
Closed
None
27847
2012-03-16 18:59
2012-03-17 01:19
Reverse of eigen vectors
mikiya_fujii
mikiya_fujii
Bugs
ver0.2 (closed)
7
7
Closed
Fixed
27463
2012-02-09 13:05
2012-02-09 13:07
"Tab" separation should be valid in InputParser.
mikiya_fujii
mikiya_fujii
Bugs
7
7
Closed
Fixed
27453
2012-02-08 20:38
2012-02-08 20:40
Parallelization bug in Mndo::CalcForce
mikiya_fujii
mikiya_fujii
Bugs
ver0.2 (closed)
7
7
Closed
None
27044
2012-01-04 13:34
2012-01-05 23:32
Malloc should be in try-region.
mikiya_fujii
mikiya_fujii
Bugs
ver0.2 (closed)
7
7
Closed
Fixed
27043
2012-01-04 10:16
2012-01-04 15:23
MallocerFreer::Malloc is modifed to void-return.
mikiya_fujii
mikiya_fujii
Bugs
ver0.2 (closed)
7
7
Closed
None
27042
2012-01-04 10:13
2012-01-09 18:25
Malloc should not called in constructor in Atom.cpp and Molecule.cpp
mikiya_fujii
mikiya_fujii
Bugs
ver0.2 (closed)
7
7
Closed
Fixed
26991
2011-12-22 00:51
2011-12-31 17:41
don't return vecot-container
mikiya_fujii
mikiya_fujii
Bugs
ver0.1 (closed)
7
7
Closed
None
26970
2011-12-20 13:56
2011-12-22 05:44
Error handling of omp-region
mikiya_fujii
mikiya_fujii
Bugs
ver0.1 (closed)
7
5 - Medium
Closed
Fixed
35993
2016-01-27 21:14
2016-01-27 22:29
excited state correction in dipole moment
mikiya_fujii
mikiya_fujii
Bugs
ver0.4.0
6
6
Closed
Fixed
30786
2013-02-15 19:04
2013-02-15 19:13
Memory leak in calculating the unpaired electron population
mikiya_fujii
mikiya_fujii
Bugs
ver0.3.0 (closed)
6
6
Closed
None
30161
2012-11-20 17:45
2013-07-31 00:15
overfolw of int in "Lapack.cpp"
mikiya_fujii
mikiya_fujii
Bugs
ver0.3.0 (closed)
6
6
Closed
Fixed
29764
2012-10-06 17:06
2012-10-06 17:31
Segmentation fault in g++ for Mndo.cpp in Rev. 1049
mikiya_fujii
mikiya_fujii
Bugs
ver0.2 (closed)
6
6
Closed
Fixed
28452
2012-05-20 11:47
2012-05-20 11:58
Output of core dipole moment
mikiya_fujii
mikiya_fujii
Bugs
ver0.2 (closed)
6
5 - Medium
Closed
None
27974
2012-03-30 18:21
2012-04-01 01:00
DensityLogger::CalcOrigin should be written in HoleDensityLogger and ParticleDensityLogger, respectively.
mikiya_fujii
mikiya_fujii
Bugs
ver0.2 (closed)
6
5 - Medium
Closed
Fixed
36474
2016-07-22 17:19
2016-07-22 17:27
bug in calculating mulliken in excited states 2
mikiya_fujii
mikiya_fujii
Bugs
ver0.4.0
5 - Medium
9 - Highest
Closed
Fixed
35998
2016-01-28 22:15
2016-01-28 22:37
Avoiding degenerate MO energy
mikiya_fujii
mikiya_fujii
Bugs
ver0.4.0
5 - Medium
5 - Medium
Closed
Fixed
34049
2014-07-16 03:19
2014-07-16 03:20
bug in mpi/AsyncCommunicator.h
mikiya_fujii
mikiya_fujii
Bugs
ver0.4.0
5 - Medium
5 - Medium
Closed
Fixed
33724
2014-04-29 11:22
2014-04-29 14:02
Enable atoms for adding bare VdW.
mikiya_fujii
mikiya_fujii
Bugs
ver0.4.0
5 - Medium
5 - Medium
Closed
Fixed
32883
2014-01-10 18:25
2014-01-10 19:11
-lboost_system is added in BOOST_LIBS in makefiles.
mikiya_fujii
mikiya_fujii
Bugs
ver0.4.0
5 - Medium
5 - Medium
Closed
Fixed
32650
2013-12-22 23:14
2013-12-25 17:36
Makefile_GNU depend target calls main Makefile
mikiya_fujii
mbanck
Bugs
ver0.3.1 (closed)
5 - Medium
5 - Medium
Closed
Fixed
32641
2013-12-20 17:20
2013-12-20 19:09
make a tag 0.3.0
mikiya_fujii
mikiya_fujii
Bugs
ver0.3.0 (closed)
5 - Medium
5 - Medium
Closed
Fixed
32309
2013-10-17 13:15
2013-10-18 11:10
MolDSException handling in openMP/MPI region
mikiya_fujii
mikiya_fujii
Bugs
ver0.3.0 (closed)
5 - Medium
5 - Medium
Closed
Fixed
32113
2013-09-24 19:36
2013-09-24 20:04
resolve row/column major confusion in Blas.cpp
mikiya_fujii
mikiya_fujii
Bugs
ver0.3.0 (closed)
5 - Medium
5 - Medium
Closed
Fixed
31807
2013-07-30 23:33
2013-07-30 23:50
bug of "ldc"-parameter in Blas::Dgemm
mikiya_fujii
mikiya_fujii
Bugs
ver0.3.0 (closed)
5 - Medium
6
Closed
Fixed
31428
2013-05-24 18:13
2013-05-24 18:52
cache of two electron integral in ZindoS
mikiya_fujii
mikiya_fujii
Bugs
ver0.3.0 (closed)
5 - Medium
5 - Medium
Closed
Fixed
30605
2013-01-27 09:32
2013-02-12 05:07
RMS density change is not RMS
mikiya_fujii
ktns
Bugs
5 - Medium
7
Closed
Fixed
30377
2012-12-26 02:54
2012-12-26 03:10
Bad CFLAGS64 in Makefile
mikiya_fujii
mikiya_fujii
Bugs
ver0.3.0 (closed)
5 - Medium
5 - Medium
Closed
Fixed
30208
2012-11-28 13:47
2012-11-29 03:36
Estimate of "Block size" is needed each time that DSYSV is called.
mikiya_fujii
mikiya_fujii
Bugs
ver0.2 (closed)
5 - Medium
4
Closed
Fixed
28900
2012-07-02 16:25
2012-07-08 22:14
missign of the test of optimization of conjugate gradient
mikiya_fujii
mikiya_fujii
Bugs
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
None
28781
2012-06-19 10:39
2012-06-20 01:39
throw in omp-region
mikiya_fujii
mikiya_fujii
Bugs
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Fixed
28186
2012-04-27 15:48
2012-04-27 15:56
Always calculate exciton-energies
mikiya_fujii
mikiya_fujii
Bugs
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Fixed
27567
2012-02-16 21:51
2012-02-16 22:35
Using stack is replaced to using heap (Cndo2::CalcOrbitalElectronPopulation)
mikiya_fujii
mikiya_fujii
Bugs
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Fixed
27464
2012-02-09 15:23
2012-11-28 14:07
Force calculated twice in RPMD
mikiya_fujii
mikiya_fujii
Bugs
5 - Medium
5 - Medium
Open
None
27162
2012-01-18 19:49
2012-02-08 12:23
COM of Molecular-class
mikiya_fujii
mikiya_fujii
Bugs
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Won't Fix
27131
2012-01-14 02:05
2012-01-14 02:07
Validate MC and MD conditions for excited states
mikiya_fujii
mikiya_fujii
Bugs
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Fixed
26642
2011-10-27 18:04
2011-10-27 18:08
NDDO derived parameters for sulfur
mikiya_fujii
mikiya_fujii
Bugs
5 - Medium
5 - Medium
Closed
Fixed
26620
2011-10-26 02:56
2011-10-26 03:06
MNDO(derived parameters)
mikiya_fujii
mikiya_fujii
Bugs
ver0.1 (closed)
5 - Medium
4
Closed
Fixed
26582
2011-10-21 22:26
2011-10-21 22:29
ZindoS(HF) - bug in analytic force calculation
mikiya_fujii
mikiya_fujii
Bugs
ver0.1 (closed)
5 - Medium
3
Closed
Fixed
27278
2012-01-29 01:38
2012-01-29 01:41
InputParser::CheckHoge is renamed
mikiya_fujii
mikiya_fujii
Bugs
ver0.2 (closed)
4
4
Closed
None
27114
2012-01-12 19:56
2012-10-05 21:30
Error handling AtomFactory
mikiya_fujii
mikiya_fujii
Bugs
ver0.2 (closed)
4
4
Closed
Works For Me
26917
2011-12-10 01:51
2011-12-10 05:58
typo for error log
mikiya_fujii
mikiya_fujii
Bugs
ver0.1 (closed)
4
4
Closed
Fixed
26578
2011-10-20 20:23
2011-10-26 17:24
rename:Cndo2::CalcRotatingMatrixFirstDerivative
mikiya_fujii
mikiya_fujii
Bugs
ver0.1 (closed)
4
4
Closed
Fixed
32151
2013-10-01 09:59
2013-10-01 10:04
show version info
mikiya_fujii
mikiya_fujii
Bugs
ver0.3.0 (closed)
3
5 - Medium
Closed
Fixed
30327
2012-12-17 14:42
2012-12-17 14:43
Segmentations fault for odd valence electron systems
mikiya_fujii
mikiya_fujii
Bugs
ver0.3.0 (closed)
3
3
Closed
Fixed
26825
2011-11-28 03:46
2011-12-12 17:47
delete bondingAdjustParameterK
mikiya_fujii
mikiya_fujii
Bugs
ver0.1 (closed)
2
2
Closed
Fixed
32679
2013-12-25 20:49
2013-12-25 20:51
small bug in index of coefficient of CIS eigenvector
mikiya_fujii
mikiya_fujii
Bugs
ver0.4.0
1 - Lowest
1 - Lowest
Closed
None