Ticket List (49 matches)

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IDOpen DateLast UpdateSummaryOwnerReporterTypeMileStoneComponentPrioritySeverityStatusResolution
316362013-07-01 11:482013-07-01 11:48Set lower bound on RFO stepktnsktnsBugs66OpenNone
308622013-02-28 20:552013-12-19 10:47Abort BFGS optimization if RFO scaling factor is too largektnsktnsPatchesver0.4.066OpenNone
302582012-12-04 22:262012-12-05 00:04Buffer overrun in BFGS::UpdateHessianktnsBugs66OpenNone
324692013-11-22 02:302013-12-19 10:48environmental point chargesmikiya_fujiimikiya_fujiiFeature Requestsver0.4.05 - Medium5 - MediumOpenNone
318142013-07-31 16:152014-04-24 19:19MPI-parallelizationmikiya_fujiimikiya_fujiiFeature Requestsver0.4.05 - Medium7OpenNone
309482013-03-12 10:192013-03-12 10:19CIS eigenstates input and output for restartmikiya_fujiiFeature Requests5 - Medium5 - MediumOpenNone
309472013-03-12 10:192013-03-12 10:19MO input and output for restartmikiya_fujiiFeature Requests5 - Medium5 - MediumOpenNone
302622012-12-05 16:342012-12-05 16:34Add dsymm routine into BLAS wrapperktnsktnsFeature Requests5 - Medium5 - MediumOpenNone
301542012-11-20 01:072012-11-20 01:07dosmikiya_fujiiFeature Requests5 - Medium5 - MediumOpenNone
301532012-11-20 01:042012-11-28 14:06Boltzman-distributormikiya_fujiimikiya_fujiiFeature Requests5 - Medium5 - MediumOpenNone
300412012-11-07 18:562012-11-07 18:56Set a lower limit to a trust radiusktnsktnsBugs5 - Medium6OpenNone
299662012-10-28 01:162012-10-28 01:16One body electron currenty densityokymmoldsFeature Requests5 - Medium5 - MediumOpenNone
299642012-10-28 00:432012-10-28 00:59Difference density at coordinate spaceokymmoldsFeature Requests5 - Medium5 - MediumOpenNone
299572012-10-27 03:032012-10-27 03:07Semiempirical UHF (CNDO and INDO)mikiya_fujiiFeature Requests5 - Medium5 - MediumOpenNone
297652012-10-06 18:162012-10-06 18:16abort by using a input file constructed from arbitrary charactersokymmoldsBugs5 - Medium5 - MediumOpenNone
290192012-07-17 15:592012-07-17 15:59Segmentation fault with wrong coordinate formatktnsBugs5 - Medium5 - MediumOpenNone
289092012-07-03 19:152012-07-03 19:15Center (origin) of dipole momentmikiya_fujiiBugs5 - Medium5 - MediumOpenNone
287942012-06-19 18:002012-06-19 18:00IRCmikiya_fujiiFeature Requests5 - Medium5 - MediumOpenNone
287932012-06-19 17:592012-06-19 17:59Constrained SCFmikiya_fujiiFeature Requests5 - Medium5 - MediumOpenNone
287922012-06-19 17:592012-10-02 22:36Semiclassical method (NAHKO)mikiya_fujiiFeature Requests5 - Medium5 - MediumOpenNone
287912012-06-19 17:582013-12-19 09:12Semiclassical method (NASCO)mikiya_fujiimikiya_fujiiFeature Requestsver0.4.05 - Medium5 - MediumOpenNone
287902012-06-19 17:582012-06-19 17:58Semiclassical method (Herman-Kluk)mikiya_fujiiFeature Requests5 - Medium5 - MediumOpenNone
287892012-06-19 17:572012-06-19 17:58Semiclassical method (IVR)mikiya_fujiiFeature Requests5 - Medium5 - MediumOpenNone
287882012-06-19 17:572012-06-19 17:57Geometrical constrain in opt, MD, and MC.mikiya_fujiiFeature Requests5 - Medium5 - MediumOpenNone
287872012-06-19 17:552012-10-06 00:37FMOokymmoldsmikiya_fujiiFeature Requests5 - Medium5 - MediumOpenNone
287862012-06-19 17:522012-06-19 17:52opt to transition statemikiya_fujiiFeature Requests5 - Medium5 - MediumOpenNone
285882012-05-31 10:082012-11-29 13:21automakektnsmikiya_fujiiFeature Requests5 - Medium5 - MediumOpenFixed
274642012-02-09 15:232012-11-28 14:07Force calculated twice in RPMDmikiya_fujiimikiya_fujiiBugs5 - Medium5 - MediumOpenNone
270972012-01-10 16:012012-11-28 14:08Non-adiabtic RPMDmikiya_fujiimikiya_fujiiFeature Requests5 - Medium5 - MediumOpenNone
270542012-01-05 09:492012-11-28 14:08Smart pointamikiya_fujiimikiya_fujiiPatches5 - Medium5 - MediumOpenNone
318562013-08-08 19:142013-08-08 19:14Refactor BFGS optimizer classktnsBugs44OpenNone
305622013-01-22 19:062013-01-22 19:06Add dsyrk routine into BLAS wrapperktnsktnsPatches45 - MediumOpenNone
302342012-12-01 13:342012-12-01 13:34Use BLAS routines in BFGS optimizationktnsktnsPatches44OpenNone
291252012-07-27 08:302012-07-27 08:30Use [F,P] as DIIS error vector for SCFktnsPatches44OpenNone
291222012-07-27 01:562012-07-27 01:56Create DIIS-clas for SCFmikiya_fujiiPatches44OpenNone
287742012-06-18 15:532012-06-18 15:53Lowdin population analysismikiya_fujiiFeature Requests44OpenNone
263902011-09-25 23:252012-11-28 14:07Combine with OCTA/GOURMETmikiya_fujiimikiya_fujiiFeature Requests45 - MediumOpenNone
311282013-04-10 10:062013-04-10 10:06Use task OpenMP clausektnsPatches35 - MediumOpenNone
311272013-04-10 09:302013-04-10 09:30Use collapse OpenMP clausektnsPatches35 - MediumOpenNone
306622013-02-02 11:122013-02-02 11:12Make Atom::valence member variable to be const reference to static member variablektnsPatches33OpenNone
303822012-12-27 15:232012-12-27 15:36Remove -openmp2-report compiler flagktnsktnsPatches33OpenNone
299552012-10-27 02:462012-10-27 02:46One body electron density at coordinate representationokymmoldsFeature Requests35 - MediumOpenNone
289212012-07-06 02:292012-10-06 03:40velocity scaling in MDokymmoldsmikiya_fujiiFeature Requests33OpenNone
289152012-07-05 05:222012-07-16 17:08GDIIS optimization algorithmktnsktnsPatches33OpenNone
263872011-09-25 23:202012-11-28 14:08wiki(English)mikiya_fujiimikiya_fujiiFeature Requests35 - MediumOpenNone
303582012-12-23 11:032012-12-23 11:03Renaming function `SatisfyConvergenceCriterion'ktnsPatches22OpenNone
288272012-06-22 15:422012-06-22 15:42Golden section search algorithmktnsPatches22OpenNone
286632012-06-07 22:542012-06-07 23:04failure of correct end of directivemikiya_fujiiBugs22OpenNone
309562013-03-14 02:312013-12-19 10:27Use iterator in InputParserktnsPatches1 - Lowest1 - LowestOpenNone