- 04 Mar, 2021 4 commits
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Alberto Garcia authored
Due to an oversight, the "j" values were not inserted correctly in the data structures after reading the .ion.nc netcdf files. Also, "j" values were unconditionally written to netcdf files, even when "lj" projectors were not in use.
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Alberto Garcia authored
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Alberto Garcia authored
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Alberto Garcia authored
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- 03 Mar, 2021 2 commits
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Alberto Garcia authored
Some more changes brought over from the material for the 4.1.5 release. * Add python script for GitLab releases. * mnt: minor fixes for the release.sh * mnt: typos in atom.F * Clarifications for SO and PEXSI in the manual * (doc): Update README in Util/pdosxml * Refactor Util/Scripting
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Alberto Garcia authored
While the updates pertain to the rel-4.1 branch, the new files are more updated than most in the master branch, and they include features that have been previously merged.
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- 01 Mar, 2021 1 commit
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Alberto Garcia authored
test: reduced test requirements for SOC mnt: prepared release.sh and fixed links in *.tex files bug: fixed writing Ef to .nc file in corner cases Rename ChangeLog.md to ReleaseNotes.md and remove old-style file bug: allowed slabdipolecorrection to accept empty values mnt: added new simd construct for Bloch doc: added debug options for gfortran and intel
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- 26 Feb, 2021 1 commit
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José Mª Escartín authored
Add python script for GitLab releases. See merge request !46
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- 12 Feb, 2021 1 commit
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Nick R. Papior authored
This will help understanding what it does.
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- 11 Feb, 2021 1 commit
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José Mª Escartín authored
The main purpose of the script is to create a SIESTA release on GitLab. The script may also be used to delete a release from GitLab or to replace the description (text) of an existing release. These two additional features will work for any GitLab release (not only for SIESTA releases).
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- 01 Feb, 2021 1 commit
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Nick R. Papior authored
And amended ReleaseNotes with exact version and tagging date
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- 29 Jan, 2021 1 commit
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Nick R. Papior authored
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- 28 Jan, 2021 1 commit
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Nick R. Papior authored
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- 27 Jan, 2021 3 commits
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Nick R. Papior authored
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Nick R. Papior authored
Fixed version.info for 4.1.5
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Nick R. Papior authored
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- 26 Jan, 2021 3 commits
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Alberto Garcia authored
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Alberto Garcia authored
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Alberto Garcia authored
Provide links to current scripting options, and put the old scripts in a separate subdirectory.
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- 25 Jan, 2021 1 commit
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Nick R. Papior authored
All tests have been updated. This also updates TS script that copies the test output back to the reference directory. Signed-off-by:
Nick Papior <nickpapior@gmail.com>
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- 22 Jan, 2021 2 commits
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Nick R. Papior authored
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Nick R. Papior authored
Now 1. they are not required to converge 2. k-points reduced substantially 3. mesh-cutoff reduced substantially It should mean that the tests are actually runable in a couple of minutes (rather than hours!). The original test values are there for reference for users.
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- 21 Jan, 2021 1 commit
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Nick R. Papior authored
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- 19 Jan, 2021 2 commits
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Nick R. Papior authored
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Nick R. Papior authored
This adds a link to the latest article describing siesta developments and allows users to see this. I also note that users should clearly state which version of siesta they are using to clarify this for readers. Added MODULOP which makes mod operations on negative indices much easier.
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- 14 Jan, 2021 1 commit
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Nick R. Papior authored
Now links in manual are updated and we have consistency.
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- 13 Jan, 2021 3 commits
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Nick R. Papior authored
Sometimes the Ef variable was not written because of option clashes. Now we always write Ef with either DM or H writes.
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Alberto Garcia authored
The old RELEASE_NOTES file has been phased out in favor of the ReleaseNotes.md file (renamed from ChangeLog.md). In this way we can have a single file, with a more appropriate name, to record changes in the context of different releases.
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Alberto Garcia authored
In this way we can have a single file, with a more appropriate name, to record changes in the context of different releases.
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- 12 Jan, 2021 1 commit
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Nick R. Papior authored
Now empty values respect equivalence with true for slabdipolecorrection. Also amended some documentation stuff.
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- 09 Jan, 2021 1 commit
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Nick R. Papior authored
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- 08 Jan, 2021 1 commit
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Nick R. Papior authored
This is mainly meant for benchmarking and feature testing
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- 15 Dec, 2020 1 commit
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Nick R. Papior authored
This enables users to find information in the documentation.
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- 10 Dec, 2020 2 commits
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Nick R. Papior authored
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Nick R. Papior authored
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- 04 Dec, 2020 1 commit
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Nick R. Papior authored
Now we store the H(-R) for positive directions adn H(R) for negative directions and use the reverse phases. This means we get faster indexing when creating the matrices for SE calculations. I have checked that the results are the same.
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- 02 Dec, 2020 1 commit
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Nick R. Papior authored
This brings a much needed clean-up of comments and array indices in the TS approach. Basically many of the comments were wrong based on a transposed view of the matrix + phases. Additionally we had the dm_update routine doing the transposing of the matrix calculations. This was very awkward. This is only for the EQ with DM_eq \propto (Gf - Gf^\dagger) Now we do it a little easier and do it in the respective add_DM routines, this makes dm_update much easier to comprehend and it should also be faster since searching the sparse elements should be slower than indexing the transpose array element in add_DM. This means we have a problem for ts_dq in the MUMPS@k solver. The difference in minor but may result in slower dEf convergence. Cleaned up all phase calculations, now they are all based on dot_product(k, sc_off) which is easier to comprehend. Cleaned up MUMPS scattering matrix calculation. It is easier to understand now. For the self-energy calculations we now rely on Siesta to provide a Hermitian matrix. I.e. we do not calculate H = (H + H^A) / 2. Generally Siesta behaves very well and we should trust this. This may introduce slight noises in the calculations. We could, if large noises occur make this feature optional. Secondly, the transfer matrix is not symmetrized, so one could argue that this needs to be done in any case. SPEEDUP. For Hk we also remove this symmetrization and shift the Fermi-level in one go. This removes a complete loop of the sparse matrix elements in Hk. SPEEDUP. ts_dq calculations now have more is_nan checks and also prints out the charge accummulated at Ef. The interpolation from the file also tries to decide whether the change in Ef co-incides with the sign of dq. If not the file interpolation will be turned off for that iteration. Generally a tight dq tolerance requires a smaller TS.dQ.Factor. All phase changes have been applied to the tbtrans code. This also encouraged a small clean-up in the orb_current calculation, merged some if-statements. I ran all BTD, LAPACK and MUMPS calculations for gamma and k-points. All give the same results.
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- 01 Dec, 2020 2 commits
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Alberto Garcia authored
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Alberto Garcia authored
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- 27 Nov, 2020 1 commit
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Nick R. Papior authored
This could only have affected certain corner case calculations of tbtrans, but those should have resulted in seg-faults. None that I have found, seen or heard of. Added interfaces to make them easier to extend.
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