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v2.11.0
e1483eee · ·**Release Notes** - Add support for external DLA-Future solver (via DLA-Future-Fortran interface). (Thanks to Rocco Meli!) - Removed internal ELPA 2023 and ELPA 2024 versions and defaulted to version 2020. We have not been able to create a fully platform-independant version of the source code of the 2023+ versions. For versions above 2023 an external compilation of ELPA ON THE EXACT NODE USED FOR COMPUTATION will be required for now. - Adjusted chemical potential determination in ELSI's determination of occupation numbers. k-point weights for very dense k-space grids are now handled with higher numerical precision by re-weighting ahead of charge norm determination. In the case of a sufficiently large energy band gap, ELSI now places the chemical potential value halfway between HOMO (VBM) and LUMO (CBM) if possible. - Added variables to elsi_handle that specify the definition of fractional occupation numbers (vs. integer) and that communicate the method of chemical potential determination (specified by fractional occupation numbers, mid-point between HOMO/LUMO, or no midpoint placement possible while keeping the exact charge norm) back to the user code. - Added subroutine find_homo_lumo_gap to calculate the HOMO, LUMO levels and the gap. - Fixed stalling during density matrix calculation by setting n_states_solve to be used across all tasks. (Thanks to Sebastian Kokott!) - Implemented a more flexible scheme for using GPU strings in ELPA. This also resolves the silent failing of GPU offloading inside ELPA introduced in a previous commit. (Thanks to Alberto Garcia!) - Fixed compilation issues for PTSCOTCH required by PEXSI due to different versions of bison and flex. (Thanks to Alberto Garcia!) - Corrected Fortran MPI datatype for long integer. (Thanks to Sebastian Kokott!) - Patched deprecated MPI calls in the PEXSI subsystem. (Thanks to Sebastian Ehlert and Alberto Garcia!) - Addressed platform dependent compiler issues in the ChASE solver. (Thanks to Xinzhe Wu!) - Added support for Intel LLVM compilers. - Included support for PEXSI v2.0.0. (Thanks to David Williams-Young!) - Included support for NTPoly v.3.0.0. (Thanks to William Dawson!) - Included support for EigenExa v2.12.
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