~nickpapior/siesta/trunk-buds-format0.92 : changes

~nickpapior/siesta/trunk-buds-format0.92 » Changes from revision 560.1.110

Rev	Summary	Authors	Date
560.1.110	Updated release.sh script in Docs Updated release.sh script in Docs Now there are more information on how to create a release.	Nick Papior	7 years ago
560.1.109	Fixed printout of suggested k-point sampling for electrode Fixed printout of suggested k-point sampling for electrode The suggested k-point sampling for electrodes was not enforcing the high k-point sampling in the semi-infinite direction.	Nick Papior	7 years ago
560.1.108	Fixes propagation calculation of the T.Out quantity Fixes propagation calculation of the T.Out quantity The calculation of Tr[G.Gamma] using the propagation method was erroneous. This has been fixed (checked against the column spectral calculation, yay for two methods). Allowed dipole corrections in 1-electrode calculations because they will most likely be slabs and never an applied field. Hence the dipole correction may be needed along the semi-infinite direction. Updated tbtrans documentation to indicate what files are generated from which options. Added explanation of the aggregate transmission value.	Nick Papior	7 years ago
560.1.107	Added even more variables to the siesta_dictionaries Added even more variables to the siesta_dictionaries This enables more communication with flos	Nick Papior	7 years ago
560.1.106	Changed default of WriteH to false Changed default of WriteH to false Now siesta does not write out these files: H_DMGEN/H_MIXED They are mainly intended for testing use and not explicitly usable for regular users. See discussion here: https://code.launchpad.net/~nickpapior/siesta/siesta-forces-cleanup/+merge/315621 Also updated documentation regarding these aspects.	Nick Papior	7 years ago
560.1.105	Almost finalized the flook interoperability Almost finalized the flook interoperability Added documentation of the Lua scripting capability. In the documentation I have added a link to the flos library which already implements a few enhancements over the previous things. Added a new state in Lua, INIT_MD which is required to be able to do MeshCutoff convergences, this required the mesh cut-off to be retrieved from setup_H0. Added target attribute to the siesta-dictionary to ensure they are passed by reference. Added Mesh.Cutoff.Minimum and Mesh.Cutoff.Used. Moved the SCF_LOOP state to be just after mixing has been performed. Added the new states to the h2o_lua example.	Nick Papior	7 years ago
560.1.104	Merged 4.0 r512 Merged 4.0 r512	Nick Papior	7 years ago
560.1.103	Updated siesta_dicts options for interacting with mesh Updated siesta_dicts options for interacting with mesh Now all Grid.* has been updated to Mesh.*. In additon the MeshCutoff is now Mesh.Cutoff. Also added the k-point sampling to enables this in Lua calls.	Nick Papior	7 years ago
560.1.102	Fixed siesta dictionary for the flook interaction Fixed siesta dictionary for the flook interaction Now the initial and final movements can be accessible with: MD.Steps.First MD.Steps.Last	Nick Papior	7 years ago
560.1.101	Fixed coordinate exchanges to LUA and added a bunch more Fixed coordinate exchanges to LUA and added a bunch more In the LUA hook one now has access to the unit conversion table: siesta.Units which contains all the unit conversions used internally in siesta. Added all the tolerance variables to the siesta dictionaries for communicating with lua A bug was found for communicating the coordinates from siesta to lua. When a supercell calculation was performed the xa(:,1:na_s) was sent, while it should only be xa(:,1:na_u). This has been fixed. Minor fixes in the usage of the options in siesta_options and read_options The default variable was not really used, and has been removed.	Nick Papior	7 years ago
560.1.100	Made transiesta and tbtrans quit if the transfer matrix is 0 Made transiesta and tbtrans quit if the transfer matrix is 0 If the user supplies an electrode where the transfer matrix is 0 transiesta and tbtrans will now die, regardless of whether the user wants this. In fact, we could allow this by treating it as a molecular end, however it will then not be a reservoir. This sanity check should prevent users from doing wrong calculations. Also fixed print-out of electrode names if options are inconsistent in m_ts_electype.	Nick Papior	7 years ago
560.1.99	Updated documentation fixes lp:1646566 Updated documentation fixes lp:1646566 Now it is clear how the initial spin-configuration is applied.	Nick Papior	7 years ago
560.1.98	Added more energies to the siesta-dictionary Added more energies to the siesta-dictionary They are now available in the LUA calls as well.	Nick Papior	7 years ago
560.1.97	In lua md we now allow cell relaxations In lua md we now allow cell relaxations When doing LUA MD these variables are now available: MD.Relax.CellOnly MD.Relax.Cell which may be used to identify how the relaxation of the cell is requested. If one sets the cell to 0 in the LUA code siesta will now automatically calculate a new cell-size. Added write-out of the XV file in LUA-MD.	Nick Papior	7 years ago
560.1.96	Fixed displacement vector for elec-hartree plane Fixed displacement vector for elec-hartree plane When the electrode plane could not find any points inside the unit-cell a displacement vector is printed to help the user moving all atoms. The vector printed could in certain cases be wrong. This is now fixed.	Nick Papior	7 years ago
560.1.95	Merged 4.0 r511 Merged 4.0 r511	Nick Papior	7 years ago
560.1.94	Fixed tbtrans calculation of polarized calculations without ... Fixed tbtrans calculation of polarized calculations without TBT.Spin I had mistakenly pointed to an empty pointer in case of the second spin channel when doing polarized calculations. Now this is fixed.	Nick Papior	7 years ago
560.1.93	Merged 4.0 r510 Merged 4.0 r510 This merge is a no-op, the fix was already applied (erronously by me).	Nick Papior	7 years ago
560.1.92	Fixed bug related to PGI compiler Fixed bug related to PGI compiler A list of derived type was public, whereas the derived type was private. This is not allowed. Fixes lp:1658518	Nick Papior	7 years ago
560.1.91	Fixed hartree plane with 1 electrode calculations Fixed hartree plane with 1 electrode calculations Now transiesta allows hartree-plane for 1 electrode calculations	Nick Papior	7 years ago

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