Ticket List/Search - MolDS

ID	Open Date	Last Update	Summary	Owner	Reporter	Type	MileStone	Priority	Severity	Status	Resolution
27045	2012-01-04 13:35	2012-01-12 16:17	License	mikiya_fujii	mikiya_fujii	Feature Requests	ver0.2 (closed)	8	8	Closed	None
32866	2014-01-08 10:18	2014-01-08 15:59	Add Zn to MNDO, AM1, and PM3	mikiya_fujii	mikiya_fujii	Feature Requests	ver0.4.0	7	7	Closed	Fixed
27830	2012-03-14 19:46	2012-10-09 17:53	Make BlasWrapper	mikiya_fujii	mikiya_fujii	Feature Requests	ver0.2 (closed)	7	7	Closed	None
36153	2016-03-15 15:33	2016-03-17 16:55	Direct calculation of 2 electron integral	mikiya_fujii	mikiya_fujii	Feature Requests	ver0.4.0	6	5 - Medium	Closed	Fixed
32752	2013-12-31 00:01	2014-01-05 19:08	Ghost atoms	mikiya_fujii	mikiya_fujii	Feature Requests	ver0.4.0	6	6	Closed	Won't Fix
32094	2013-09-23 11:46	2015-05-14 11:33	support Fujitsu compiler (FX10)	mikiya_fujii	mikiya_fujii	Feature Requests	ver0.4.0	6	6	Closed	Fixed
31851	2013-08-08 09:53	2013-08-08 15:47	MPI-parallelization of the HF	mikiya_fujii	mikiya_fujii	Feature Requests	ver0.3.0 (closed)	6	6	Closed	Fixed
27279	2012-01-29 03:16	2012-01-30 10:31	Print control	mikiya_fujii	mikiya_fujii	Feature Requests	ver0.2 (closed)	6	6	Closed	None
27012	2011-12-26 11:58	2011-12-31 16:51	Tester for ver0.1	mikiya_fujii	mikiya_fujii	Feature Requests	ver0.1 (closed)	6	6	Closed	Fixed
26717	2011-11-10 08:11	2011-11-11 20:19	Separate .cpp from .h	mikiya_fujii	mikiya_fujii	Feature Requests	ver0.1 (closed)	6	5 - Medium	Closed	Fixed
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
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
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
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
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
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
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
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
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
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
32946	2014-01-20 09:52	2014-01-20 10:40	Print wavenumber for each excitation energy	mikiya_fujii	mikiya_fujii	Feature Requests	ver0.4.0	4	4	Closed	Fixed
32235	2013-10-11 17:51	2013-10-25 10:18	Lapacke is used in INTEL, GNU, and FX10	mikiya_fujii	mikiya_fujii	Feature Requests	ver0.3.0 (closed)	4	4	Closed	Fixed
31850	2013-08-08 09:49	2013-12-19 10:47	Reractoring use of pow	mikiya_fujii	mikiya_fujii	Feature Requests	ver0.3.0 (closed)	4	4	Closed	None
30379	2012-12-26 18:54	2014-01-17 17:18	Add dnrm2 routine into BLAS wrapper	ktns	ktns	Feature Requests		4	5 - Medium	Closed	Fixed
29121	2012-07-27 01:15	2012-07-27 01:52	PrintController::OutputLog(boost::format)	mikiya_fujii	mikiya_fujii	Feature Requests	ver0.2 (closed)	4	4	Closed	Fixed
28969	2012-07-11 10:51	2012-07-12 19:16	Partial test	ktns	ktns	Feature Requests		4	4	Closed	Fixed
27046	2012-01-04 13:37	2012-01-05 10:41	Modify messages for memory usage in MallocerFreer	mikiya_fujii	mikiya_fujii	Feature Requests	ver0.2 (closed)	4	4	Closed	None
26750	2011-11-16 18:51	2012-02-08 14:22	speed up Mndo::GetKNR(KR)Element	mikiya_fujii	mikiya_fujii	Feature Requests	ver0.2 (closed)	4	4	Closed	None
32299	2013-10-15 19:34	2013-10-16 11:52	Cache temporary memory for DGEMM and DGEMMM	mikiya_fujii	mikiya_fujii	Feature Requests	ver0.3.0 (closed)	3	3	Closed	Fixed
32150	2013-10-01 09:30	2013-10-01 09:58	Show README.txt as help	mikiya_fujii	mikiya_fujii	Feature Requests	ver0.3.0 (closed)	3	5 - Medium	Closed	Fixed
29958	2012-10-27 03:11	2013-02-02 11:23	Unpaired electron population at Mulliken type	okymmolds	okymmolds	Feature Requests	ver0.3.0 (closed)	3	3	Closed	None
28970	2012-07-11 10:56	2012-07-11 11:15	MD5 sum of binaries in test output	ktns	ktns	Feature Requests		3	3	Closed	Fixed
28764	2012-06-16 22:01	2012-11-26 20:51	BFGS optimizer	ktns	ktns	Feature Requests		3	5 - Medium	Closed	Fixed
28645	2012-06-05 23:29	2012-06-11 19:07	Link with LAPACK	mikiya_fujii	ktns	Feature Requests	ver0.2 (closed)	3	3	Closed	Fixed
26748	2011-11-15 06:56	2011-12-12 21:17	Rename Cndo2::CalcElecEnergy	mikiya_fujii	mikiya_fujii	Feature Requests	ver0.1 (closed)	2	3	Closed	Fixed
26747	2011-11-15 06:52	2011-12-12 21:15	Rename Cndo2::elecEnergy	mikiya_fujii	mikiya_fujii	Feature Requests	ver0.1 (closed)	2	4	Closed	Fixed
26744	2011-11-15 00:01	2011-12-12 21:28	Rename arguments in CalcCISMatrix	mikiya_fujii	mikiya_fujii	Feature Requests	ver0.1 (closed)	2	4	Closed	Fixed

MolDS

Ticket List (103 matches)