Hex Files

Hex: Release history
====================

2.03 [01-10-2017]
    + ECS: coupled preconditioner supporting distributed MUMPS with PTScotch.
    + ECS: New --lightweight-simple mode.
    - DB: Fixed bug in T-matrix extrapolation in odd-parity cases.
    - DB: Fixed bug in calculation of spin-flip cross section.
    + DB: Born subtraction reintroduced again, now only when compiled with GiNaC; evaluated on the fly, no need to precompute Born amplitudes.
    + DB: Added single ionization differential cross section w.r.t. energy share.

2.02 [02-07-2017]
    + DB: Better interpolation of partial waves.
    - ECS: Fixed integer overflow in dense matrix class, occuring in huge calculations.
    + ECS: Preliminary support for domain decomposition.
    + ECS: MUMPS out-of-core files can be now stored in a different location ($SCRATCHDIR or --scratch <dir>).
    + ECS: Forbidden channels can be used in channel reduction.
    + ECS: Added possibility to calculate cross sections after every iteration of the linear solver (--runtime-postprocess).
    + ECS: Re-added the coupled preconditioner.

2.01.1 [09-01-2017]
    - ECS: Fixed compilation with SUperLU DIST.
    - ECS: Fixed normalization factor in no-exchange calculation.
    
2.01 [08-01-2017]
    - DB: Fixed wrong SQL statement in database dump.
    - ECS: Fixed segfault when calculating ionization cross sections from singlet or triplet data only.
    - ECS: Fixed bug: Un-natural parity was lacking the highest multipole coupling (the effect was negligible, though).
    + ECS: Added optional "horizontal" limit on coupled angular states (new parameter in input file).
    + ECS: No-exchange calculation (new parameter in input file).
    + ECS: Improved single-precision version.
    + ECS: Possible to compile with Pardiso LU factorizer (both the stand-alone version and MKL).
    + ECS: Command line option --hyb-additional-levels <number> to include more blocks in the HYB preconditioner.

2.00 [28-09-2016]
    - DB: Fixed bug in calculation of TDCS.
    + ECS: Implemented channel reduction for energies below ionization threshold.
    + ECS: Added option to calculate positron scattering, though not very usable due to single-centre approach.

1.08 [15-03-2016]
    + CPC version update.

1.07.1 [20-01-2016]
    - DB: Fixed bug in interpolation of cross sections introduced in 1.07.

1.07 [10-01-2016]
    + Various optimizations.
    + ECS: Added coupled preconditioner (uses MUMPS library).
    + ECS: Besides radial averaging of the extracted T-matrix also radial extrapolation of the 1/R dependence is possible.

1.06 [30-08-2015]
    - Strict C++11 conformace, support for LLVM/clang 3.6 and GCC 5.
    - Dropped dependency on HDF5; Hex now uses its own datafiles (though with the same extension).
    - Dropped dependency on FFTW3; Fourier transform is now calculated by GSL routines.
    - Added test runs with sample results.
    - DB: Corrected exponent in T-matrix extrapolation for elastic scattering.
    - ECS: GPU preconditioner with --lightweight-radial-cache now does all super-matrix multiplication on the OpenCL device, too.
    - ECS: Much faster lightweight mode thanks to precalculated diagonal contributions to two-electron integrals.
    - ECS: Added possibility to continue interrupted out-of-core calculation.
    - ECS: B-spline evaluation functions now take advantage of vector instructions (e.g. AVX).
    - ECS: Can use SuperLU and SuperLU_DIST for ILU preconditioner (though not recommended).
    - ECS: Initial support for propagation of the solution (currently only in one dimension).

1.05.1 [30-01-2015]
    - ECS: Fixed bug in reading/writing temporary files when more then 2 OpenMP processes were used.
    - ECS: Fixed bug in out-of-core calculation in combination with ILU preconditioner.

1.05 [29-01-2015]
    + ECS: Added several new options to allow for reduced memory usage (in exchange for e.g. more MPI communication or scratch disc access).

1.04 [06-10-2014]
    + DB: Added basic C/Fortran interfaces, main part of the program separated to library libhex-db.so (hex-db.dll).
    + ECS: Added new preconditioner "sep" (= "separated electrons preconditioner") ideal for high energies and/or partial waves.

1.03
    - ECS: Fixed bug in conjugate gradients iterations when the solution contains null segments (e.g. due to parity selection).
    + ECS: Added option enabling simultaneous LU factorizations.
    + ECS: (Windows only.) Compiled with Microsoft MPI; requires "HPC Pack 2012 R2 MS-MPI Redistributable Package"..

1.02
    - Fixed bug in hex-db: Wrong expression for integral cross section.
    - Fixed bug in hex-dwba: Wrong evaluation of plain-wave direct two-electron radial integral
      for angular momentum transfer greater than 1.
    - This version is published in Computer Physics Communications.
    - [1.02a] (Windows only.) Third party libraries linked dynamically (as DLL), not statically.
    
1.01
    - First working version.