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36466
2016-07-16 21:56
2016-07-20 12:56
mullikens
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Closed
None
35142
2015-05-13 10:47
2016-01-19 18:14
tunig supported by RIST
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Closed
Fixed
35100
2015-05-01 11:41
2015-05-06 14:16
tunig of loadbalance for half triangle matrix
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Closed
Fixed
35088
2015-04-28 00:37
2015-04-28 04:28
parallel drawing of electron and hole densities
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Closed
Fixed
35085
2015-04-25 16:39
2015-04-27 09:54
parallel drawing of MOs
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Closed
Fixed
34694
2014-12-12 11:35
2015-04-24 17:18
second derivative (numerical)
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Closed
Fixed
34045
2014-07-15 10:49
2014-07-15 20:27
Space fixed atoms in optimization
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Closed
Fixed
33722
2014-04-29 02:29
2014-04-29 10:19
Add Cl (chlorine)
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Closed
Fixed
33721
2014-04-29 01:26
2014-04-29 01:28
Add F (Fluorine)
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Closed
Fixed
33050
2014-01-30 13:34
2014-02-20 18:34
Sum of charge of a part of moleule
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Closed
Fixed
32884
2014-01-10 18:31
2014-01-10 19:05
Oscillator Strength
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Closed
Fixed
32640
2013-12-20 17:07
2013-12-20 17:11
release notes
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.3.0 (closed)
5 - Medium
5 - Medium
Closed
Fixed
32469
2013-11-22 02:30
2013-12-19 10:48
environmental point charges
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Open
None
31916
2013-08-24 01:22
2016-01-28 22:39
Scalapck to diagonalize HF matrix
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Closed
Fixed
31814
2013-07-31 16:15
2014-04-24 19:19
MPI-parallelization
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
7
Open
None
31728
2013-07-18 00:10
2013-07-18 00:25
Supporting boost1.46.0
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.3.0 (closed)
5 - Medium
5 - Medium
Closed
Fixed
31588
2013-06-18 09:48
2013-07-24 16:51
MPI parallelization of CIS
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.3.0 (closed)
5 - Medium
5 - Medium
Closed
Fixed
31421
2013-05-23 18:50
2013-05-23 19:23
Cache of distance between each atom
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.3.0 (closed)
5 - Medium
5 - Medium
Closed
Fixed
31221
2013-04-25 09:47
2013-08-01 01:28
excited states force of ZINDO/S
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.3.0 (closed)
5 - Medium
5 - Medium
Closed
Fixed
30948
2013-03-12 10:19
2013-03-12 10:19
CIS eigenstates input and output for restart
mikiya_fujii
Feature Requests
5 - Medium
5 - Medium
Open
None
30947
2013-03-12 10:19
2013-03-12 10:19
MO input and output for restart
mikiya_fujii
Feature Requests
5 - Medium
5 - Medium
Open
None
30867
2013-03-02 01:45
2013-03-02 02:21
prepare doxygen config file
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.3.0 (closed)
5 - Medium
5 - Medium
Closed
Fixed
30749
2013-02-14 23:18
2013-02-15 19:19
Initialization of arraies
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.3.0 (closed)
5 - Medium
3
Closed
Fixed
30596
2013-01-26 07:13
2013-01-26 07:24
Speed up Mndo::CalcCISMatrix
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.3.0 (closed)
5 - Medium
5 - Medium
Closed
Fixed
30554
2013-01-21 18:12
2013-01-23 07:14
Output on/off of DIIS and "eMax"
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.3.0 (closed)
5 - Medium
5 - Medium
Closed
Fixed
30262
2012-12-05 16:34
2012-12-05 16:34
Add dsymm routine into BLAS wrapper
ktns
ktns
Feature Requests
5 - Medium
5 - Medium
Open
None
30154
2012-11-20 01:07
2012-11-20 01:07
dos
mikiya_fujii
Feature Requests
5 - Medium
5 - Medium
Open
None
30153
2012-11-20 01:04
2012-11-28 14:06
Boltzman-distributor
mikiya_fujii
mikiya_fujii
Feature Requests
5 - Medium
5 - Medium
Open
None
30111
2012-11-15 18:28
2012-11-16 19:09
Parallelize ZindoS::GetElectronicTransitionDipoleMoment
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Fixed
29966
2012-10-28 01:16
2012-10-28 01:16
One body electron currenty density
okymmolds
Feature Requests
5 - Medium
5 - Medium
Open
None
29965
2012-10-28 00:58
2016-12-21 17:21
Semiclassical Ehrenfest method
mikiya_fujii
okymmolds
Feature Requests
5 - Medium
5 - Medium
Closed
Fixed
29964
2012-10-28 00:43
2012-10-28 00:59
Difference density at coordinate space
okymmolds
Feature Requests
5 - Medium
5 - Medium
Open
None
29957
2012-10-27 03:03
2012-10-27 03:07
Semiempirical UHF (CNDO and INDO)
mikiya_fujii
Feature Requests
5 - Medium
5 - Medium
Open
None
29956
2012-10-27 02:57
2012-10-27 03:00
Unrestricted CNDO/S
mikiya_fujii
Feature Requests
5 - Medium
5 - Medium
Closed
Rejected
29684
2012-09-28 00:15
2012-09-28 00:42
Output required heap when MolDS reaches heap-limit
mikiya_fujii
mikiya_fujii
Feature Requests
5 - Medium
5 - Medium
Closed
Fixed
29192
2012-08-07 16:02
2012-08-07 17:39
Assignment of input-file not only standard redirect
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Fixed
28794
2012-06-19 18:00
2012-06-19 18:00
IRC
mikiya_fujii
Feature Requests
5 - Medium
5 - Medium
Open
None
28793
2012-06-19 17:59
2012-06-19 17:59
Constrained SCF
mikiya_fujii
Feature Requests
5 - Medium
5 - Medium
Open
None
28792
2012-06-19 17:59
2012-10-02 22:36
Semiclassical method (NAHKO)
mikiya_fujii
Feature Requests
5 - Medium
5 - Medium
Open
None
28791
2012-06-19 17:58
2013-12-19 09:12
Semiclassical method (NASCO)
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Open
None
28790
2012-06-19 17:58
2012-06-19 17:58
Semiclassical method (Herman-Kluk)
mikiya_fujii
Feature Requests
5 - Medium
5 - Medium
Open
None
28789
2012-06-19 17:57
2012-06-19 17:58
Semiclassical method (IVR)
mikiya_fujii
Feature Requests
5 - Medium
5 - Medium
Open
None
28788
2012-06-19 17:57
2012-06-19 17:57
Geometrical constrain in opt, MD, and MC.
mikiya_fujii
Feature Requests
5 - Medium
5 - Medium
Open
None
28787
2012-06-19 17:55
2012-10-06 00:37
FMO
okymmolds
mikiya_fujii
Feature Requests
5 - Medium
5 - Medium
Open
None
28786
2012-06-19 17:52
2012-06-19 17:52
opt to transition state
mikiya_fujii
Feature Requests
5 - Medium
5 - Medium
Open
None
28605
2012-05-31 23:40
2012-12-03 23:48
Electron population of excited states
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.3.0 (closed)
5 - Medium
5 - Medium
Closed
Fixed
28588
2012-05-31 10:08
2012-11-29 13:21
automake
ktns
mikiya_fujii
Feature Requests
5 - Medium
5 - Medium
Open
Fixed
28554
2012-05-29 12:34
2012-09-28 00:13
Analytic second derivative for MNDO and etc.
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Fixed
28440
2012-05-19 23:54
2012-05-20 11:20
AM1-D
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Fixed
28439
2012-05-19 23:54
2012-05-20 05:01
PM3-D
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Fixed
28419
2012-05-18 10:50
2012-05-20 00:03
Modify output format
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Fixed
28358
2012-05-12 00:00
2012-05-17 10:49
dipole moment of excited states
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Fixed
28073
2012-04-13 17:58
2012-04-19 18:15
Overlap between AOs including d-orbitals
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Fixed
27972
2012-03-30 17:29
2012-04-01 06:20
MO in memory for particle and hole plot
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
None
27971
2012-03-30 17:29
2012-04-02 01:03
Exciton binding energy
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
None
27956
2012-03-27 23:01
2012-03-30 18:12
opemMP-parallel densityLogger and MOLogger
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Fixed
27782
2012-03-08 22:20
2012-03-16 22:49
van der Waals correction
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Fixed
27646
2012-02-23 15:34
2012-02-27 17:35
hole and particle density plot
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Fixed
27638
2012-02-22 17:30
2012-02-22 18:45
Output coefficients of CIS-eigenvector
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Fixed
27572
2012-02-17 11:55
2012-05-17 10:49
transition dipole moment
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Fixed
27571
2012-02-17 11:54
2012-05-14 17:00
dipole moment of ground state
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Fixed
27483
2012-02-10 23:18
2012-02-12 02:20
Optimization (Conjugate gradient)
mikiya_fujii
mikiya_fujii
Feature Requests
5 - Medium
5 - Medium
Closed
Fixed
27465
2012-02-09 16:54
2012-02-12 02:22
Show SCF and CIS results
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Fixed
27232
2012-01-24 20:25
2012-02-04 18:30
opt
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Fixed
27121
2012-01-13 09:42
2012-01-13 10:07
Test of translate, rotation and principal axis
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Fixed
27112
2012-01-12 16:16
2012-01-19 10:39
Canonical MC
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Fixed
27097
2012-01-10 16:01
2012-11-28 14:08
Non-adiabtic RPMD
mikiya_fujii
mikiya_fujii
Feature Requests
5 - Medium
5 - Medium
Open
None
27096
2012-01-10 16:01
2012-01-30 11:09
Adiabtic RPMD
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Fixed
27049
2012-01-04 19:37
2012-01-04 21:04
More parallelization of Cndo2::DoesSCF
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
None
27048
2012-01-04 18:24
2012-01-04 18:49
Make function to output date in string-data.
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
None
27047
2012-01-04 15:40
2012-01-06 20:53
set heap max
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Fixed
27027
2011-12-31 16:52
2012-11-29 19:21
Test for ver0.2
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
Fixed
26916
2011-12-09 22:57
2011-12-10 05:03
PDDG/PM3
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.1 (closed)
5 - Medium
5 - Medium
Closed
Fixed
26724
2011-11-10 22:22
2011-12-12 21:02
error handling in RealSphericalHarmonicsIndex.cpp
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.1 (closed)
5 - Medium
5 - Medium
Closed
Fixed
26667
2011-11-03 07:10
2011-11-03 20:21
Force for multi-surfaces
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.1 (closed)
5 - Medium
5 - Medium
Closed
Fixed
26644
2011-10-27 21:41
2011-10-27 22:05
Refactoring of CalcCoreRepulsionEnergy
mikiya_fujii
mikiya_fujii
Feature Requests
5 - Medium
4
Closed
Fixed
26637
2011-10-27 01:31
2011-11-03 03:07
Error log in Atom::GetNddoAlpha
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.1 (closed)
5 - Medium
4
Closed
Fixed
26630
2011-10-26 17:15
2011-11-25 02:36
PM3(CIS) analytic forces
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.1 (closed)
5 - Medium
5 - Medium
Closed
Fixed
26629
2011-10-26 17:15
2011-11-03 02:58
PM3(CIS)
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.1 (closed)
5 - Medium
5 - Medium
Closed
Fixed
26628
2011-10-26 17:14
2011-10-28 00:34
PM3(HF) analytic forces.
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.1 (closed)
5 - Medium
5 - Medium
Closed
Fixed
26627
2011-10-26 17:14
2011-10-28 00:34
PM3(HF)
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.1 (closed)
5 - Medium
5 - Medium
Closed
Fixed
26626
2011-10-26 17:13
2011-11-25 02:36
AMI(CIS) analytic force
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.1 (closed)
5 - Medium
5 - Medium
Closed
Fixed
26625
2011-10-26 17:13
2011-11-03 02:59
AMI(CIS)
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.1 (closed)
5 - Medium
5 - Medium
Closed
Fixed
26624
2011-10-26 17:12
2011-10-27 21:38
AMI(HF) analytic forces
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.1 (closed)
5 - Medium
5 - Medium
Closed
Fixed
26623
2011-10-26 17:11
2011-10-27 21:35
AMI(HF)
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.1 (closed)
5 - Medium
5 - Medium
Closed
Fixed
26483
2011-10-08 01:55
2011-10-08 17:23
Zindo(HF) Analytic Force without GTO expansion technique
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.1 (closed)
5 - Medium
5 - Medium
Closed
None
26482
2011-10-08 01:54
2011-10-08 10:23
First derivative of overlap matrix (without GTO expansion technique)
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.1 (closed)
5 - Medium
5 - Medium
Closed
Fixed
26431
2011-09-29 21:05
2011-09-29 23:26
CISコンディションの表示条件
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.1 (closed)
5 - Medium
5 - Medium
Closed
Fixed
26397
2011-09-25 23:31
2011-10-07 02:14
MD (velocity verlet)
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.1 (closed)
5 - Medium
5 - Medium
Closed
Fixed
26396
2011-09-25 23:30
2011-11-25 02:35
MNDO(CIS) Analytic Force
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.1 (closed)
5 - Medium
5 - Medium
Closed
Fixed
26395
2011-09-25 23:30
2011-10-22 02:16
MNDO(HF) Analytic Force
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.1 (closed)
5 - Medium
5 - Medium
Closed
Fixed
26394
2011-09-25 23:29
2011-11-03 02:58
MNDO(CIS)
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.1 (closed)
5 - Medium
5 - Medium
Closed
Fixed
26393
2011-09-25 23:29
2011-10-19 22:15
MNDO(HF)
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.1 (closed)
5 - Medium
5 - Medium
Closed
Fixed
26392
2011-09-25 23:28
2011-10-08 10:35
Zindo(HF) Analytci Fource
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.1 (closed)
5 - Medium
5 - Medium
Closed
Fixed
26391
2011-09-25 23:26
2011-11-28 05:02
MO表示
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.1 (closed)
5 - Medium
5 - Medium
Closed
Fixed
26389
2011-09-25 23:24
2011-09-28 01:13
AOの重なり積分(GTO展開)
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.1 (closed)
5 - Medium
5 - Medium
Closed
Fixed
26388
2011-09-25 23:23
2012-02-08 12:31
Logger
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.2 (closed)
5 - Medium
5 - Medium
Closed
None