Change Log

- v0.10.2 (02/17/2017)
- Bug fix: Remove unecessary OpenMP dependence (thanks to Nick Papior)

- v0.10.1 (11/8/2016)
- Bug fix: matrix pattern for nonzero overlap matrices and missing option in fortran interface (contributed by Victor Yu)

- v0.10.0 (11/6/2016)
**v0.10.0 contains major updates with new functionalities for unsymmetric matrices, integration with SuperLU_DIST v5.1.2 and with symPACK v0.1.0 for factorization. Use with care.**- Combine LoadRealSymmetricMatrix / LoadRealUnsymmetricMatrix into one single function LoadRealMatrix. Similar change for LoadComplexMatrix. The driver routines and output are updated as well.
- Updated makefile (contributed by Patrick Seewald)
- Compatible with SuperLU_DIST_v5.1.2
- Replace the debugging with PushCallStack / PopCallStack debugging by Google's coredumper.
- A number of new example driver rouintes in examples/ and fortran/
- Experimental feature: Add CalculateFermiOperatorComplex function. The implementation corresponds to CalculateFermiOperatorReal, but is applicable to the case when H and S are complex Hermitian matrices. This feature will facilitates the future integration with the Electronic Structure Infrastructure (ELSI) project.
- Experimental feature: integration with symPACK for LDLT factorization.
- Bug fix: Initialization variable pstat in interface with SuperLU_DIST
- Bug fix: Add (void*) in MPI_Allgather of sparseA.nnzLocal in utility_impl.hpp.

- v0.9.2 (2/29/2016)
- Add support for SuperLU_DIST v4.3. Starting from v0.9.2, the SuperLU_DIST v3.3 version is
**NO LONGER SUPPORTED**. - Change the compile / installation to the more standard make / make install commands.
- Add pole expansion C/FORTRAN interfaces that can be called separately.
- Bug fix: remove a const attribute in CSCToCSR since it is modified by MPI. Add (void*) to MPI_Allgather for some compilers.
- Bug fix: Mathjax is upgraded to v2.6 to support chrome rendering.
- Add DFTDriver2 which allows only one PEXSI iteration per SCF iteration. This requires a careful setup of the inertia counting procedure.
- In DFTDriver2, the muMinInertia and muMaxInertia are updated to avoid the true chemical potential to be at the edge of an interval.

- Add support for SuperLU_DIST v4.3. Starting from v0.9.2, the SuperLU_DIST v3.3 version is
- v0.9.0 (07/15/2015)
- Add parallel selected inversion (PSelInv) for asymmetric matrices. The asymmetric matrix can be either structurally symmetric or fully asymmetric.
- Add the example routines and fortran interfaces for asymmetric selected inversion.
- Simplify the interface for installation.
- (Contributed by Patrick Seewald) Bug fix: output string for SharedWrite utility routine.

- v0.8.0 (05/11/2015)
Improve the data communication pattern for PSelInv. The parallel scalability of PSelInv is much improved when more than 1000 processors are used. The variation of running time among different instances is also reduced.

For more details of the improvement see

M. Jacquelin, L. Lin, N. Wichmann and C. Yang, Enhancing the scalability and load balancing of the parallel selected inversion algorithm via tree-based asynchronous communication, submitted [arXiv]

- Templated implementation of a number of classes including SuperLUMatrix.
- Update the structure of the include/ folder to avoid conflict when PEXSi is included in other software packages.
- Update the configuration files. Remove the out-of-date profile options.
- Bug fix: MPI communicator in f_driver_ksdft.f90.

- v0.7.3 (11/27/2014)
- Multiple patches suggested by Alberto Garcia.
- Fix a bug in the "lateral expansion" for locating the bracket for the chemical potential.
- Search for band edges of the chemical potential, which serve both for metals and for systems with a gap.
- Add a paramter (mu0 in in PPEXSIOptions) to provide the starting guess of chemical potential. This can be used for the case in which the PEXSI solver is invoked directly, without an inertia-counting phase.

- Update the example drivers accordingly to these bug fixes.

- Multiple patches suggested by Alberto Garcia.
- v0.7.2 (08/27/2014)
- Bug fix: Two temporary variables were not initialized during the computation of the number of electrons and its derivatives.
- Add test matrices to the fortran/ folder as well.
- Update the configuration files.

- v0.7.1 (07/01/2014)
- Bug fix: PPEXSIPlanInitialize specifics the input according to mpirank instead of outputFileIndex.
- Bug fix: PPEXSIPlanFinalize gives floating point error due to the double deallocation of SuperLUGrid.

- v0.7.0 (05/24/2014)
- Use PPEXSIPlan to coordinate the computation, and allows the code to be used for C/C++/FORTRAN.
- Templated implementation and support for both real and complex arithmetic.
- New interface routines for FORTRAN based on ISO_C_BINDING (FORTRAN 2003 and later).
- Basic interface for KSDFT calculation, with a small number of input parameters and built-in heuristic strategies.
- Expert interface for KSDFT calculation, providing full-control of the heuristics.
- Symbolic factorization can be reused for multiple calculations.
- Enhanced error estimate for the pole expansion using energy as a guidance.

- v0.6.0 (03/11/2014)
- Version integrated with the SIESTA package for Kohn-Sham density functional theory (KSDFT) calculation.
- Parallel selected inversion for complex symmetric matrices.
- Estimate the density of state profile via inertia counting.
- Compute the density of states and local density of states.

Generated on Tue Nov 8 2016 21:04:59 for PEXSI by 1.8.6