lp:~nickpapior/siesta/esm
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- 513. By Nick Papior
-
Added inital ESM patch for 4.0-b2
- Through correspondance with:
Minoru Otani, Yoshinari Takimoto and Osamu Sugino
the ESM model has been fully included in siesta. - 512. By Nick Papior
-
Fixed OpenMP statement in mixer
- The default clause is not applicable to
lone workshare constructs - 510. By Nick Papior
-
Redid all tests using r509
- r509 introduced the default DM.MixSCF1 .true.
which in many cases improves on the convengence.- r509 also re-implemented the mixing routines which
is one reason for the increased stability in the convergence.- All tests have been checked and they are deemed correct.
- 509. By Nick Papior
-
Merge of ts-scf branch (BIG MERGE)
- Fully re-implemented transiesta
* N-terminal support in transiesta
* Added different mechanisms for integration control of the
contours in transiesta
* Made the convergence of transiesta much better.
This is accommodated by better handling of the Hartree potential.
* Different ways of handling charge-reductions in SCF is enabled
* All electrodes have settings _per electrode_ for full customization
* Greatly reduced memory usage
* Does not use xij as phases, enables skewed axis
* Implemented MUMPS method for inversion
* Implemented LAPACK for inversion
* Implemented BTD method for inversion (extremely fast)
* Implemented two different ways of calculation Gf.G.Gf MM
* 12 different weighting schemes are available
* Many different pivoting routines available
* OpenMP threaded
* Start directly from transiesta enabled
* Temperature gradients as non-equilibrium a possibility- tbtrans fully reimplemented
* EXTREME SCALE version (BTD-only)
- Memory consumption _only_ dependent on "device" region
* N-electrode support
* region projections for transmission through "eigenstates"
* Custom change of the self-energies
* Enabled tight-binding using MPI-parallelised tbtrans (easily)
* k -> k' transmissions
* Interpolation of bias Hamiltonians
* Bond-currents
* DOS and bulk transmission for electrodes
* Gf-DOS/spectral-DOS for device region- Special considerations for siesta
* New and more robust mixing schemes (Pulay/Pulay-GR/ Broyden)
* Constraints are verbose and many new ways of using constraints exists
* Added complete NetCDF4 file format for siesta (parallel IO)
* LUA scripting for MD simulations
- can also be used for regular constraints
* Threading for a few routines in siesta
* Phonon calculations now produces TSHS files more conveniently
* Enabled gate-calculations (also for transiesta)
- Charge gate
- Hartree gate
* Extended class objects for reference counting objects
* Allowed fdf-flags on the command line:
-fdf <flag>:<value> [:<unit> ]
only possible for non-blocks.
* Changed default DM.MixSCF1 to .true.
In many cases this is preferred, especially for restarts.
* Will die if there are more processors than orbitals- Utilities
* All make-files are now made to enable parallel builds
- this makes compilation *MUCH* faster:
make -j4
will compile using 4 cores.
* Grimme utility
- easy creation of FDF block for Grimme parameters
Enables one to read an FDF file and print out the correct
quantites
* SpPivot, pivot sparsity pattern using several different routines
* TS/** different utilities related to transiesta- All tests have been re-runned and checked against trunk
- 508. By Nick Papior
-
Merged in spin-orbit coupling code from Ramon
- All tests have been runned to check consistency
- This merge includes the full re-implementation
of the spin-orbit coupling code implemented by
Ramon Cuadrado- This merge also contains a fix for non-collinear
GGA-XC.
The fix corrects issues for calculations with vanishing density
at certain grid points. - 507. By Nick Papior
-
Updated reference tests
- All tests have been re-runned.
- The graphite_vdw_df test has been added more steps
to actually make it converge.
Branch metadata
- Branch format:
- Branch format 7
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- Bazaar repository format 2a (needs bzr 1.16 or later)
- Stacked on:
- lp:siesta