Changes in ELSI 2.2.1 (March 2019)

ELSI

  • Fixed LAPACK eigensolver for ill-conditioned overlap matrices.

PEXSI

  • Updated redistributed SuperLU_DIST source code to version 6.1.1.


Changes in ELSI 2.2.0 (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 2-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.

Changes in ELSI 2.1.0 (October 2018)

ELSI

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

New 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-valued density matrix and energy density matrix instead of their transpose.

SLEPc-SIPs

  • Updated interface to support PETSc 3.9.3 and SLEPc 3.9.2.

Changes in ELSI v2.0.2 (June 2018)

PEXSI

  • Updated redistributed PEXSI source code to version 1.0.1, which fixes the complex-valued Fermi operator expansion routine.
  • Downgraded redistributed (PT-)SCOTCH source code to version 6.0.0, as the 6.0.5a version seems to be incompatible with PEXSI.

Changes in ELSI 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 Issue

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

Changes in ELSI 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 (TOy MATrices On-the-fly) dependency for the test suite.
  • Added a unified JSON output framework via the FortJSON library.

New Solvers

  • Added support for the SLEPc-SIPs solver (PETSc 3.8.4 and SLEPc 3.8.3 required).
  • (Experimental) Implemented density matrix purification with dense linear algebra operations.

New Matrix Storage Format

  • 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.
  • 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.  The user 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.