v2.9.1 (May 2022)

  • Bugfix release
  • We provide a script for compiling the doc

v2.9.0 (April 2022)

  • The indices have been updated to integer8 instead of integer4.
    This allows us to use a relatively small number of MPI ranks for relatively large matrices.
    This update is essential for accelerators (GPU,TPU,…).
    The interface is updated so that both integer8 and integer4 should work.
  • Add Cholesky extrapolation for density matrix when used with elsi restart files.
    ovlp_old and dm are read from disk and not stored in the elsi handle, thus, a separate interface was needed.
  • The single precision is used for forward and backward transformation to the standard eigenvalue problem.
    This further save the computational cost in the mixed precision calculations.
  • We updated the ELPA version to 2021.11.001, the old ELPA version is still the default.
    While the new version can be switched on with the cmake option USE_ELPA_2021.
  • We provide a description and examples for elsipy.
  • We update EigenExa to 2.11.
  • The ELSI can be installed via conda-forge.
  • suggest BLACS distribution

v2.8.2 (June 2021)

  • Detailed error message for wrong occupation number: bug fix

v2.8.1 (March 2021)

  • Cython interface for ELSI — elsipy
  • Detailed error message for wrong occupation number

v2.8.0 (March 2021)

  • Interface for the non-Aufbau occupation.

v2.7.1 (March 2021)

ELSI

  • Fixed bugs in the frozen core approximation code.

Known Issues

  • The ELPA code can not be compiled with the NAG Fortran compiler, due to the use of GNU extensions in ELPA.
  • Depending on the choice of k-points, the complex PEXSI solver may randomly fail at the inertia counting stage.

v2.7.0 (March 2021)

ELSI

  • Added support for frozen core approximation when using the dense eigensolver interfaces with ELPA and LAPACK.

v2.6.4 (November 2020)

ELSI

  • Computation of density matrix from eigenvectors was made more robust.

v2.6.3 (November 2020)

ELSI

  • Computation of chemical potential and occupation numbers was made more robust.

PEXSI

  • Updated redistributed (PT-)SCOTCH source code to version 6.1.0.

NTPoly

  • Updated redistributed NTPoly source code to version 2.5.1.

EigenExa

  • Interface compatible with EigenExa 2.6.

v2.6.2 (July 2020)

ELPA

  • Fixed a performance regression of the ELPA2 generic kernel.

v2.6.1 (June 2020)

PEXSI

  • Removed an improper abort from the error handling code of PEXSI.

v2.6.0 (June 2020)

ELSI

  • C compiler and MPI-3 have become mandatory to build ELSI.
  • Added an option to choose which sparsity pattern to use when converting input dense matrices to the sparse format used by the solver.

ELPA

  • Updated redistributed ELPA source code to version 2020.05.001, which supports single-precision calculations, autotuning of runtime parameters, and (NVIDIA) GPU acceleration.

PEXSI

  • AAA method has become the default pole expansion method in PEXSI.
  • Increased default number of poles from 20 to 30.
  • Improved accuracy of pole expansion based on minimax rational approximation.
  • Updated redistributed (PT-)SCOTCH source code to version 6.0.9.

NTPoly

  • Updated redistributed NTPoly source code to version 2.5.0.

SLEPc-SIPs

  • Interface compatible with PETSc 3.13 and SLEPc 3.13.

v2.5.0 (February 2020)

ELSI

  • Added utility subroutines to retrieve the internally computed eigenvalues, eigenvectors, and occupation numbers when using density matrix solver interfaces with an eigensolver.
  • Fixed Marzari-Vanderbilt broadening.

Solvers

  • Added support for the Bethe-Salpeter eigensolvers in the BSEPACK library.

ELPA

  • Interface for externally linked ELPA compatible with ELPA 2019.11.

NTPoly

  • Updated redistributed NTPoly source code to version 2.4.0.

PEXSI

  • Updated redistributed SuperLU_DIST source code to version 6.2.0.

  • Added support for computing the electronic entropy via the free energy density matrix.

BSEPACK

  • Redistributed source code of BSEPACK 0.1.

  • Added parallel BSE eigensolvers PDBSEIG and PZBSEIG.

v2.4.1 (November 2019)

ELSI

  • Fixed energy-weighted density matrix computation when using ELPA and Fermi broadening.

NTPoly

  • Updated redistributed NTPoly source code to version 2.3.2.

v2.4.0 (November 2019)

ELSI

  • Fixed density matrix computation when using ELPA and Methfessel-Paxton broadening.

Solvers

  • Added support for the tridiagonalization and pentadiagonalization eigensolvers implemented in the EigenExa library.
  • Added support for the one-stage and two-stage tridiagonalization eigensolvers implemented in the MAGMA library.

EigenExa

  • Interface compatible with EigenExa 2.4.
  • Added tridiagonalization eigensolver eigen_s and pentadiagonalization eigen_sx.

SLEPc-SIPs

  • Interface compatible with PETSc 3.12 and SLEPc 3.12.

MAGMA

  • Interface compatible with MAGMA 2.5.
  • Added one-stage and two-stage eigensolvers.

v2.3.1 (July 2019)

SLEPc-SIPs

  • Fixed memory leaks in the redistributed SIPs code.
  • Interface compatible with PETSc 3.11 and SLEPc 3.11.

v2.3.0 (June 2019)

ELSI

  • Added density matrix extrapolation subroutines for sparse matrices.
  • Extended the test suite to increase code coverage.

ELPA

  • Interface for externally linked ELPA compatible with ELPA 2019.05.

NTPoly

  • Updated redistributed NTPoly source code to version 2.3.1.
  • Fixed complex matrix conversion from BLACS_DENSE and GENERIC_COO to NTPoly.

PEXSI

  • Fixed complex energy-weighted density matrix.
  • Added support for linking ELSI against an externally compiled PEXSI.

v2.2.1 (March 2019)

ELSI

  • Fixed LAPACK eigensolver for ill-conditioned overlap matrices.

PEXSI

  • Updated redistributed SuperLU_DIST source code to version 6.1.1.

v2.2.0 (February 2019)

ELSI

  • Added utility subroutines for geometry optimization and molecular dynamics calculations, including reinitialization of ELSI between geometry steps, density matrix extrapolation, and Gram-Schmidt orthogonalization of eigenvectors.
  • Extended the test suite to increase code coverage.

Matrix formats

  • Added arbitrarily distributed coordinate (GENERIC_COO) format.

ELPA

  • Interface for externally linked ELPA compatible with ELPA 2018.11.
  • Fixed single-precision calculations with an externally linked ELPA.
  • Fixed internal ELPA two-stage real solver with AVX512 kernel.

NTPoly

  • Updated redistributed NTPoly source code to version 2.2.

OMM

  • Fixed libOMM Cholesky flavor with random initial guess.

PEXSI

  • Updated redistributed PEXSI source code to version 1.2.0.
  • Updated redistributed SuperLU_DIST source code to version 6.1.0.

v2.1.0 (October 2018)

ELSI

  • Adopted literature definition of the electronic entropy.
  • Added subroutines to query the version number and date stamp of ELSI.

Solvers

  • Added support for the density matrix purification methods implemented in the NTPoly library. Implementation of the same methods with dense linear algebra has been removed.

ELPA

  • For externally linked ELPA, added options to perform single-precision calculations and to automatically tune the internal runtime parameters of the solver.
  • Interface for externally linked ELPA compatible with ELPA 2018.05.

NTPoly

  • Redistributed source code of NTPoly 2.0.
  • Added canonical purification, trace correcting purification, 4th order trace resetting purification, and generalized hole-particle canonical purification methods.

PEXSI

  • Updated redistributed PEXSI source code to version 1.0.3, which returns the complex density matrix and energy-weighted density matrix instead of their transpose.

SLEPc-SIPs

  • Updated interface to support PETSc 3.9 and SLEPc 3.9.

v2.0.2 (June 2018)

PEXSI

  • Updated redistributed PEXSI source code to version 1.0.1, which fixes the complex Fermi operator expansion routine.
  • Downgraded redistributed (PT-)SCOTCH source code to version 6.0.0, as newer versions seem to be incompatible with PEXSI.

v2.0.1 (June 2018)

ELSI

  • Switched to the semantic versioning scheme.
  • Fixed building ELSI as a shared library with tests enabled.
  • Improved stability when calling PBLAS routines pdtran and pztranc.

Known issues

  • Depending on the choice of k-points, the complex PEXSI solver may fail at the inertia counting stage.

v2.0.0 (May 2018)

ELSI

  • CMake build system has replaced the Makefile-based system.
  • Added support for building ELSI as a shared library.
  • Added support for spin channels and k-points.
  • Added support for energy-weighted density matrix.
  • Added support for electronic entropy calculations.
  • Added support for complex sparse matrix formats for eigensolver and density matrix solver interfaces.
  • Removed optional variables from mutator subroutines.
  • Added matrix I/O subroutines using the MPI I/O standard.
  • Removed TOMATO dependency for the test suite.
  • Added a unified JSON output framework via the FortJSON library.

Solvers

  • Added support for the SLEPc-SIPs solver (PETSc 3.8 and SLEPc 3.8 required).
  • Implemented density matrix purification with dense linear algebra operations.

Matrix formats

  • Added 1D block-cyclic compressed sparse column (SIESTA_CSC) format.

ELPA

  • Updated redistributed ELPA source code to version 2016.11.001.
  • Added AVX512 kernel.
  • Made the two-stage solver default for all matrix sizes.
  • Updated the interface for externally linked ELPA to the AEO version (ELPA release 2017.05 or later). GPU acceleration and GPU kernels may be enabled through the ELSI interface for externally linked ELPA.

PEXSI

  • Updated redistributed PEXSI source code to version 1.0.0.
  • Reduced the default number of poles to 20 without sacrificing accuracy.
  • Switched to the PT-SCOTCH library as the default sparse matrix reordering software.
  • Redistributed SuperLU_DIST 5.3.0 and (PT-)SCOTCH 6.0.5a libraries. Users may still provide their own SuperLU_DIST library linked against any compatible sparse matrix reordering library.
  • Removed ParMETIS as a mandatory external dependency for PEXSI.

v1.0.0 (May 2017)

Solvers

  • ELPA (version 2016.11.001.pre)
  • libOMM
  • PEXSI (version 0.10.2)

Matrix formats

  • 2D block-cyclic dense (BLACS format)
  • 1D block compressed sparse column (PEXSI format)