https://sourceforge.net/p/inelastica/activity/Recent activity for InelasticaenWed, 21 Feb 2018 10:40:04 -0000https://sourceforge.net/p/inelastica/code/459/Removed old STM scriptAlexander GustafssonWed, 21 Feb 2018 10:40:04 -0000https://sourceforge.net/p/inelastica/code/459/https://sourceforge.net/p/inelastica/code/458/New STM code along the FD method propagating WFs into the vacuum gapAlexander GustafssonWed, 21 Feb 2018 10:27:18 -0000https://sourceforge.net/p/inelastica/code/458/https://sourceforge.net/p/inelastica/code/457/Fix scale factor for electronic band structure in unit cellPedro BrandimarteFri, 16 Feb 2018 08:31:46 -0000https://sourceforge.net/p/inelastica/code/457/https://sourceforge.net/p/inelastica/code/456/Fix factor for H symmetry point at hexagonal lattices. Electronic band structure still not working.Pedro BrandimarteTue, 13 Feb 2018 17:30:59 -0000https://sourceforge.net/p/inelastica/code/456/https://sourceforge.net/p/inelastica/code/455/SupercellPhonons: Skip looking for point group when running an electronic band structure calculation (type TSdir=True)Thomas FrederiksenMon, 12 Feb 2018 13:48:28 -0000https://sourceforge.net/p/inelastica/code/455/https://sourceforge.net/p/inelastica/code/454/SupercellPhonons: lasto variable was not correctly identified if the geometry was the primitive cellThomas FrederiksenMon, 12 Feb 2018 13:23:53 -0000https://sourceforge.net/p/inelastica/code/454/https://sourceforge.net/p/inelastica/code/453/Include verbose option on setkpoint function to avoid printing to many data.Pedro BrandimarteMon, 12 Feb 2018 12:46:04 -0000https://sourceforge.net/p/inelastica/code/453/https://sourceforge.net/p/inelastica/code/452/Allow for electronic band structure calculation on unit-cells. Include new keyword TSdir on Bandstructures utility.Pedro BrandimarteMon, 12 Feb 2018 12:11:35 -0000https://sourceforge.net/p/inelastica/code/452/https://sourceforge.net/p/inelastica/code/451/SetupRuns: Added writing of keyword TS.HS.Save to SetupFCrun [the older TS.SaveHS appears to be deprecated since siesta 4.1 r833]Thomas FrederiksenTue, 30 Jan 2018 11:20:25 -0000https://sourceforge.net/p/inelastica/code/451/https://sourceforge.net/p/inelastica/code/450/Script added to k-average IETS spectra calculated at specific k-pointsThomas FrederiksenWed, 24 Jan 2018 11:11:11 -0000https://sourceforge.net/p/inelastica/code/450/https://sourceforge.net/p/inelastica/code/449/scripts: updated siesta_cleanup and added average-gridfuncThomas FrederiksenWed, 24 Jan 2018 09:45:58 -0000https://sourceforge.net/p/inelastica/code/449/https://sourceforge.net/p/inelastica/code/448/ValueCheck: Fix for absolute path to electrode TSHS filesThomas FrederiksenWed, 03 Jan 2018 21:57:01 -0000https://sourceforge.net/p/inelastica/code/448/https://sourceforge.net/p/inelastica/code/447/SiestaIO: Ignore _.- characters when looking up FDF keywordsThomas FrederiksenSat, 09 Dec 2017 09:17:33 -0000https://sourceforge.net/p/inelastica/code/447/https://sourceforge.nethttps%3A//sourceforge.net/projects/inelastica/files/inelastica-code-446.zip/downloadInelasticaThu, 30 Nov 2017 21:10:02 -0000https://sourceforge.net/projects/inelastica/files/inelastica-code-446.zip/downloadhttps://sourceforge.net/p/inelastica/code/446/SiestaIO.WriteXYZFile: Print only skipped number of ghost atoms if anyThomas FrederiksenThu, 30 Nov 2017 20:59:58 -0000https://sourceforge.net/p/inelastica/code/446/https://sourceforge.net/p/inelastica/code/445/SiestaIO.WriteXYZFile: Fix if atomnumber is a list (instead of array)Thomas FrederiksenThu, 30 Nov 2017 20:47:56 -0000https://sourceforge.net/p/inelastica/code/445/https://sourceforge.net/p/inelastica/code/444/Skip writing ghost atoms to .xyz files (ask for .XYZ instead if you want to keep ghost atoms)Thomas FrederiksenThu, 30 Nov 2017 20:32:23 -0000https://sourceforge.net/p/inelastica/code/444/https://sourceforge.net/p/inelastica/code/443/VaspIO: Fixed sign when reading imaginary phonon frequenciesThomas FrederiksenFri, 17 Nov 2017 14:49:19 -0000https://sourceforge.net/p/inelastica/code/443/https://sourceforge.net/p/inelastica/code/442/NEGF.py: Speed-up of eigenchannel calculations (thanks to N. Papior for patch)Thomas FrederiksenThu, 16 Nov 2017 09:45:32 -0000https://sourceforge.net/p/inelastica/code/442/https://sourceforge.net/p/inelastica/code/441/MakeGeom.rotate(): Fixed RotationCenter.Thomas FrederiksenMon, 23 Oct 2017 14:44:15 -0000https://sourceforge.net/p/inelastica/code/441/https://sourceforge.net/p/inelastica/code/440/MakeGeom: Allow rotation of lattice vectors tooThomas FrederiksenMon, 03 Jul 2017 12:57:03 -0000https://sourceforge.net/p/inelastica/code/440/https://sourceforge.net/p/inelastica/code/439/geom2zmat fixThomas FrederiksenFri, 16 Jun 2017 16:21:50 -0000https://sourceforge.net/p/inelastica/code/439/https://sourceforge.net/p/inelastica/code/438/Inelastica.py: Added some comments on the LOE expressionsThomas FrederiksenThu, 11 May 2017 15:39:23 -0000https://sourceforge.net/p/inelastica/code/438/https://sourceforge.net/p/inelastica/code/437/MiscMath.SpectralMatrix: Sign error in the subtraction algorithm fixed. This bug should not have affected any real results as subtraction is apparently not used in the code (apart from in a non-critical LOE-WBA print check of 'aK21-Iasym' in Inelastica.py).Thomas FrederiksenThu, 11 May 2017 15:38:17 -0000https://sourceforge.net/p/inelastica/code/437/https://sourceforge.net/p/inelastica/code/436/kaverage-TBT: Fix to handle Gamma-only files wh...Thomas FrederiksenWed, 15 Mar 2017 23:18:07 -0000https://sourceforge.net/p/inelastica/code/436/https://sourceforge.net/p/inelastica/code/435/Inelastica.py: Changed append->write (a->w) in ...Thomas FrederiksenSat, 04 Mar 2017 20:56:49 -0000https://sourceforge.net/p/inelastica/code/435/https://sourceforge.net/p/inelastica/code/434/Replaced deprecated optparse with argparse in E...Thomas FrederiksenSat, 04 Mar 2017 20:56:32 -0000https://sourceforge.net/p/inelastica/code/434/https://sourceforge.net/p/inelastica/code/433/Replaced deprecated optparse with argparse in s...Thomas FrederiksenFri, 03 Mar 2017 17:06:22 -0000https://sourceforge.net/p/inelastica/code/433/https://sourceforge.net/p/inelastica/code/432/Added script for easy extraction and k-averagin...Thomas FrederiksenFri, 03 Mar 2017 11:00:15 -0000https://sourceforge.net/p/inelastica/code/432/https://sourceforge.net/p/inelastica/code/431/Inelastica/SupercellPhonons: Removed import of ...Thomas FrederiksenWed, 01 Mar 2017 14:33:15 -0000https://sourceforge.net/p/inelastica/code/431/https://sourceforge.net/p/inelastica/code/430/Phonons: Write netCDF4 directly (skip WriteNetC...Thomas FrederiksenWed, 01 Mar 2017 14:27:48 -0000https://sourceforge.net/p/inelastica/code/430/https://sourceforge.net/p/inelastica/code/429/TestCalculations: Fixed some issues with the ex...Thomas FrederiksenTue, 28 Feb 2017 15:23:46 -0000https://sourceforge.net/p/inelastica/code/429/https://sourceforge.net/p/inelastica/code/428/Phonons.py: Fixed datatype specifiers (integer ...Thomas FrederiksenMon, 27 Feb 2017 22:45:41 -0000https://sourceforge.net/p/inelastica/code/428/https://sourceforge.net/p/inelastica/code/427/Minor stuff, a simple print statement and asser...Thomas FrederiksenMon, 27 Feb 2017 22:44:32 -0000https://sourceforge.net/p/inelastica/code/427/https://sourceforge.net/p/inelastica/code/426/Inelastica.py: Removing CurrentHWidx check whic...Thomas FrederiksenThu, 23 Feb 2017 22:02:38 -0000https://sourceforge.net/p/inelastica/code/426/https://sourceforge.net/p/inelastica/code/425/Replaced dependency on Scientific.IO.NetCDF wit...Thomas FrederiksenThu, 23 Feb 2017 20:38:26 -0000https://sourceforge.net/p/inelastica/code/425/https://sourceforge.net/p/inelastica/code/424/pyTBT: Computing PDOS onto MPSH statesThomas FrederiksenThu, 16 Feb 2017 10:09:01 -0000https://sourceforge.net/p/inelastica/code/424/https://sourceforge.net/p/inelastica/code/423/NEGF: enabled transport in x or y (A1 or A2) di...Thomas FrederiksenMon, 13 Feb 2017 13:52:30 -0000https://sourceforge.net/p/inelastica/code/423/https://sourceforge.net/p/inelastica/code/422/ValueCheck: Look up TS.Elecs block instead of a...Thomas FrederiksenMon, 13 Feb 2017 12:36:10 -0000https://sourceforge.net/p/inelastica/code/422/https://sourceforge.net/p/inelastica/code/421/EigenChannels: Skip bond currents if k!=Gamma (...Thomas FrederiksenMon, 06 Feb 2017 13:29:36 -0000https://sourceforge.net/p/inelastica/code/421/https://sourceforge.net/p/inelastica/code/420/EigenChannels: Changed default format to XSFThomas FrederiksenMon, 06 Feb 2017 13:16:52 -0000https://sourceforge.net/p/inelastica/code/420/https://sourceforge.net/p/inelastica/code/419/SetupRuns.SetupFCrun: Copy also .TSDE files to ...Thomas FrederiksenFri, 03 Feb 2017 16:26:36 -0000https://sourceforge.net/p/inelastica/code/419/https://sourceforge.net/p/inelastica/code/418/Phonons.py: Changed isotope option, now one spe...Thomas FrederiksenThu, 02 Feb 2017 12:53:51 -0000https://sourceforge.net/p/inelastica/code/418/https://sourceforge.net/p/inelastica/code/417/NEGF.py: Print energy and transmission to sdoutThomas FrederiksenThu, 02 Feb 2017 12:52:57 -0000https://sourceforge.net/p/inelastica/code/417/https://sourceforge.net/p/inelastica/code/416/Inelastica.py: Simplified anr consistency checkThomas FrederiksenWed, 01 Feb 2017 15:57:26 -0000https://sourceforge.net/p/inelastica/code/416/https://sourceforge.net/p/inelastica/code/415/SiestaIO.WriteXYZFile(...): Unknown elements ge...Thomas FrederiksenSun, 29 Jan 2017 21:08:40 -0000https://sourceforge.net/p/inelastica/code/415/https://sourceforge.net/p/inelastica/code/414/Introduced a k-point check before calculating b...Thomas FrederiksenThu, 27 Oct 2016 09:47:31 -0000https://sourceforge.net/p/inelastica/code/414/https://sourceforge.net/p/inelastica/code/413/SupercellPhonons.py: New functionality to compu...Thomas FrederiksenThu, 06 Oct 2016 08:31:13 -0000https://sourceforge.net/p/inelastica/code/413/https://sourceforge.net/p/inelastica/code/412/Added scripts WriteWavefunctions and agr2pdfThomas FrederiksenWed, 10 Aug 2016 13:13:39 -0000https://sourceforge.net/p/inelastica/code/412/https://sourceforge.net/p/inelastica/code/411/SiestaIO: Fix when path-to-file is not provided...Thomas FrederiksenWed, 20 Jul 2016 15:52:10 -0000https://sourceforge.net/p/inelastica/code/411/https://sourceforge.net/p/inelastica/code/410/Updated electrode readNick PapiorThu, 23 Jun 2016 20:00:40 -0000https://sourceforge.net/p/inelastica/code/410/https://sourceforge.net/p/inelastica/code/409/SupercellPhonons: More complete info written to...Thomas FrederiksenFri, 03 Jun 2016 11:46:57 -0000https://sourceforge.net/p/inelastica/code/409/https://sourceforge.net/p/inelastica/code/408/Symmetry.py: Fixed warning message (variable sh...Thomas FrederiksenThu, 26 May 2016 11:57:07 -0000https://sourceforge.net/p/inelastica/code/408/https://sourceforge.net/p/inelastica/code/407/MakeGeom.BuildOnlyS(...): Displacement amplitud...Thomas FrederiksenMon, 28 Mar 2016 21:27:38 -0000https://sourceforge.net/p/inelastica/code/407/https://sourceforge.net/p/inelastica/code/406/Symmetry.py: Orthorhombic lattice type added.Thomas FrederiksenMon, 14 Mar 2016 12:02:59 -0000https://sourceforge.net/p/inelastica/code/406/https://sourceforge.net/p/inelastica/code/405/ValueCheck: New electrode format now takes prec...Thomas FrederiksenWed, 10 Feb 2016 12:32:19 -0000https://sourceforge.net/p/inelastica/code/405/https://sourceforge.net/p/inelastica/code/404/ValueCheck: Fixed issue with function call with...Thomas FrederiksenWed, 10 Feb 2016 11:49:35 -0000https://sourceforge.net/p/inelastica/code/404/https://sourceforge.net/p/inelastica/code/403/Made electrode value-checks easierNick PapiorTue, 09 Feb 2016 22:47:28 -0000https://sourceforge.net/p/inelastica/code/403/https://sourceforge.net/p/inelastica/code/402/EigenChannels: Write also absolute square of wa...Thomas FrederiksenMon, 08 Feb 2016 22:06:56 -0000https://sourceforge.net/p/inelastica/code/402/https://sourceforge.net/p/inelastica/code/401/More appropriate variable names for the semi-in...Thomas FrederiksenMon, 08 Feb 2016 20:52:39 -0000https://sourceforge.net/p/inelastica/code/401/https://sourceforge.net/p/inelastica/code/400/ValueCheck: Set path to current directory (if n...Thomas FrederiksenMon, 08 Feb 2016 19:47:02 -0000https://sourceforge.net/p/inelastica/code/400/https://sourceforge.net/p/inelastica/code/399/EigenChannels/Inelastica/pyTBT generalized to a...Thomas FrederiksenMon, 08 Feb 2016 19:40:06 -0000https://sourceforge.net/p/inelastica/code/399/https://sourceforge.net/p/inelastica/code/398/Phonons: Included a sanity check of .onlyS file...Thomas FrederiksenWed, 03 Feb 2016 17:32:06 -0000https://sourceforge.net/p/inelastica/code/398/https://sourceforge.net/p/inelastica/code/397/Phonons: Added option -g to write the real-spac...Thomas FrederiksenTue, 02 Feb 2016 14:57:45 -0000https://sourceforge.net/p/inelastica/code/397/https://sourceforge.net/p/inelastica/code/396/Phonons: Unified numpy array types (H,S,dH,...)...Thomas FrederiksenTue, 02 Feb 2016 14:11:41 -0000https://sourceforge.net/p/inelastica/code/396/https://sourceforge.net/p/inelastica/code/395/VaspIO: Fix to read POSCAR/CONTCAR in cartesian...Thomas FrederiksenMon, 01 Feb 2016 11:22:09 -0000https://sourceforge.net/p/inelastica/code/395/https://sourceforge.net/p/inelastica/code/394/Phonons: Cleanup (removed stuff to modify atomi...Thomas FrederiksenFri, 29 Jan 2016 17:02:57 -0000https://sourceforge.net/p/inelastica/code/394/https://sourceforge.net/p/inelastica/code/393/Inelastica.py: Added reference to Bevilacqua et...Thomas FrederiksenMon, 11 Jan 2016 11:12:23 -0000https://sourceforge.net/p/inelastica/code/393/https://sourceforge.net/p/inelastica/code/392/EigenChannels: Write all molecular eigenvalues ...Thomas FrederiksenFri, 08 Jan 2016 15:02:44 -0000https://sourceforge.net/p/inelastica/code/392/https://sourceforge.net/p/inelastica/code/391/SupercellPhonons.py: Implemented sorting method...Thomas FrederiksenTue, 15 Dec 2015 15:51:07 -0000https://sourceforge.net/p/inelastica/code/391/https://sourceforge.net/p/inelastica/code/390/Vasp2Siesta/VaspIO: Improved flexibilityThomas FrederiksenMon, 14 Dec 2015 13:21:47 -0000https://sourceforge.net/p/inelastica/code/390/https://sourceforge.net/p/inelastica/code/389/Only to specify on the previous fix: The bug wi...Thomas FrederiksenMon, 30 Nov 2015 14:43:38 -0000https://sourceforge.net/p/inelastica/code/389/https://sourceforge.net/p/inelastica/code/388/BUG: Gamma are not real matrices. This should o...Magnus PaulssonMon, 30 Nov 2015 13:58:09 -0000https://sourceforge.net/p/inelastica/code/388/https://sourceforge.net/p/inelastica/code/387/SpectralMatrix: adding numpy + spectral matrix ...Magnus PaulssonThu, 26 Nov 2015 19:18:42 -0000https://sourceforge.net/p/inelastica/code/387/https://sourceforge.net/p/inelastica/code/386/Stupid bug: Assert real diag part of GammaMagnus PaulssonThu, 26 Nov 2015 16:54:24 -0000https://sourceforge.net/p/inelastica/code/386/https://sourceforge.net/p/inelastica/code/385/Fix: Assert diag(Gamma) is real (not full matrix)Magnus PaulssonThu, 26 Nov 2015 16:32:16 -0000https://sourceforge.net/p/inelastica/code/385/https://sourceforge.net/p/inelastica/code/384/Fix: cast to real for Gamma point Heph calcMagnus PaulssonThu, 26 Nov 2015 16:29:04 -0000https://sourceforge.net/p/inelastica/code/384/https://sourceforge.net/p/inelastica/code/383/VaspIO.py improve read/write of constraintsThomas FrederiksenTue, 27 Oct 2015 23:58:47 -0000https://sourceforge.net/p/inelastica/code/383/https://sourceforge.net/p/inelastica/code/382/ValueCheck.py: Avoid raise LookupError(...)Thomas FrederiksenThu, 22 Oct 2015 13:44:57 -0000https://sourceforge.net/p/inelastica/code/382/https://sourceforge.net/p/inelastica/code/381/Updated option readings for the latest transies...Nick PapiorThu, 22 Oct 2015 06:46:02 -0000https://sourceforge.net/p/inelastica/code/381/https://sourceforge.net/p/inelastica/code/380/ValueCheck.py: Finds electrode TSHS files and r...Thomas FrederiksenWed, 21 Oct 2015 19:35:14 -0000https://sourceforge.net/p/inelastica/code/380/https://sourceforge.net/p/inelastica/code/379/Changed all type calls to isinstance which also...Nick PapiorWed, 21 Oct 2015 06:45:11 -0000https://sourceforge.net/p/inelastica/code/379/https://sourceforge.net/p/inelastica/code/378/NEGF.py: Minor fix (A.shape not defined for a S...Thomas FrederiksenTue, 20 Oct 2015 16:11:14 -0000https://sourceforge.net/p/inelastica/code/378/https://sourceforge.net/p/inelastica/code/377/MiscMath.py: Fixed runtime warning for Spectral...Thomas FrederiksenTue, 20 Oct 2015 16:07:18 -0000https://sourceforge.net/p/inelastica/code/377/https://sourceforge.net/p/inelastica/code/376/Inelastica.py: Fixed dagger operator for Spectr...Thomas FrederiksenTue, 20 Oct 2015 14:44:34 -0000https://sourceforge.net/p/inelastica/code/376/https://sourceforge.net/p/inelastica/code/375/Inelastica.py: First implementation of inelasti...Thomas FrederiksenTue, 20 Oct 2015 11:35:54 -0000https://sourceforge.net/p/inelastica/code/375/https://sourceforge.net/p/inelastica/code/374/Inelastica.py: Renaming and more output from As...Thomas FrederiksenMon, 19 Oct 2015 22:04:15 -0000https://sourceforge.net/p/inelastica/code/374/https://sourceforge.net/p/inelastica/code/373/Phonons.py: Fixed EPHfirst=FCfirst and EPHlast=...Thomas FrederiksenMon, 19 Oct 2015 21:33:05 -0000https://sourceforge.net/p/inelastica/code/373/https://sourceforge.net/p/inelastica/code/372/Symmetry.py: Fixed high-symmetry points for lat...Thomas FrederiksenThu, 15 Oct 2015 18:22:52 -0000https://sourceforge.net/p/inelastica/code/372/https://sourceforge.net/p/inelastica/code/371/Updated new_dist.sh and removed dist/Nick PapiorThu, 15 Oct 2015 15:20:11 -0000https://sourceforge.net/p/inelastica/code/371/https://sourceforge.net/p/inelastica/code/370/ComputeDOS script now also handles spinThomas FrederiksenWed, 14 Oct 2015 08:20:13 -0000https://sourceforge.net/p/inelastica/code/370/https://sourceforge.net/p/inelastica/code/369/SupercellPhonons.py: Enabled spin polarized cal...Thomas FrederiksenWed, 14 Oct 2015 07:52:10 -0000https://sourceforge.net/p/inelastica/code/369/https://sourceforge.net/p/inelastica/code/368/SupercellPhonons.py: Missed a factor 2pi on gen...Thomas FrederiksenTue, 13 Oct 2015 12:31:44 -0000https://sourceforge.net/p/inelastica/code/368/https://sourceforge.net/p/inelastica/code/367/SupercellPhonons.py: Redefined wavevectors acco...Thomas FrederiksenTue, 13 Oct 2015 12:11:40 -0000https://sourceforge.net/p/inelastica/code/367/https://sourceforge.net/p/inelastica/code/366/Symmetry.py: Adopted Magnus' recent changesThomas FrederiksenTue, 13 Oct 2015 11:14:54 -0000https://sourceforge.net/p/inelastica/code/366/https://sourceforge.net/p/inelastica/code/365/SupercellPhonons.py: Reduced some data to stdou...Thomas FrederiksenThu, 08 Oct 2015 12:34:41 -0000https://sourceforge.net/p/inelastica/code/365/https://sourceforge.net/p/inelastica/code/364/Bandstructures/ComputeDOS: Scripts enabled for ...Thomas FrederiksenThu, 08 Oct 2015 11:58:24 -0000https://sourceforge.net/p/inelastica/code/364/https://sourceforge.net/p/inelastica/code/363/SupercellPhonons.py: Output to netcdf only. Ban...Thomas FrederiksenThu, 08 Oct 2015 10:18:47 -0000https://sourceforge.net/p/inelastica/code/363/https://sourceforge.net/p/inelastica/code/362/Examples/Phonon_bands: Updated Reference_ResultsThomas FrederiksenWed, 07 Oct 2015 16:35:58 -0000https://sourceforge.net/p/inelastica/code/362/https://sourceforge.net/p/inelastica/code/361/Phonons.py: Bugfix for eigenvectors multiplied ...Thomas FrederiksenWed, 07 Oct 2015 15:47:59 -0000https://sourceforge.net/p/inelastica/code/361/