FHI-aims CHANGELOG

How to understand this CHANGELOG (and FHI-aims):

Here, we list a rough overview of recent changes in FHI-aims. A complete record is available directly through the FHI-aims GitLab. Every user is welcome and encouraged to gain access to the FHI-aims GitLab. The GitLab repository is also the location where bug fixes, improvements etc. will be made available.

A final general note: Please have a look at the growing Wiki in the FHI-aims GitLab. You’ll find helpful information about compiling and running FHI-aims: https://aims-git.rz-berlin.mpg.de/aims/FHIaims/-/wikis/home

Changes since release version 231212_1

DFPT (Connor Box)

• A “unified interface” for DFPT has been created, affecting calculations employing the keywords: DFPT vibration, DFPT vibration_reduce_memory, DFPT phonon, DFPT phonon_reduce_memory, DFPT polarizability and DFPT dielectric.
• These calculations now are called using the keywords electric_field_response DFPT , atomic_pert_response DFPT and calculate_friction DFPT.
• By default, these calculations now use a common DFPT module rather than separate implementations.
• There may be some performance changes. These changes should make the code more readable and future proof.
• The previous behaviour should be recoverable by employing dfpt_centralised .false.
• Legacy capabilities provide warning messages to indicate that they will soon be retired, and are no longer supported.
• Some DFPT keywords have changed case to be more consistent, these include: DFPT_sc_accuracy_dm –> dfpt_sc_accuracy_dm , DFPT_mixing —> dfpt_mixing
• The manual has been updated to reflect these changes. Please report any issues you come across.

Periodic GW (Minye Zhang)

• Implemented periodic_gw_self_energy_restart keyword to allow read/write correlation self-energy to redo analytic continuation and solving quasi-particle equation for periodic G0W0. Added relevant regression testcase NaCl_G0W0_read_selfe.
• Implemented periodic_gw_full_matrix keyword to switch on the calculation of full self-energy matrices for periodic G0W0 and self_energy_matrix output keyword to export them in ELSI CSC format. Added relevant regression testcase C_G0W0_full_sematrix.
• Ensure that periodic GW calculation runs only when requested with band and/or gw_regular_kgrid output keywords switched on.
• Implemented spectral function calculation in periodic G0W0 based on diagonal approximation of self-energy matrix.

Hybrid DFT band structure calculations (Andrei Sobolev)

• Enable band structure calculations for hybrid functionals with small s.c.f. k-grids, down to Gamma point only.
• Implemented check for safe lower bounds of the s.c.f. k-grid in the hybrid band structure calculation.
• Bug fixes in the Fourier interpolation of Fock matrix elements.
• exx_band_structure_version 1 is now the default for hybrid band structure calculations.

Further developments:

• Performance enhancements for RPA forces for solids (Muhammad Tahir).
• use_local_index is set to .true. by default if a large-scale calculation is requested, with a large-scale calculation defined as one with 100 or more atoms (Konstantin Lion).
• Added check and warning for charge integration error. Stop the code if deviation to total charge exceeds 1E-5. Check can be disabled by setting override_error_charge_integration .true. in control file (Konstantin Lion).
• Scalapack functionality has been added for the dos_kgrid_factors keyword. Existing code has been refactored to utilise many of the same routines as band structure calculations. Bug fix for hybrid functionals when combined with symmetry_reduced_k_grid = .true. (James Green).
• Restructuring of external libraries to all appear in the external_libraries folder (Sebastian Kokott).
• Added periodic PBE0 test case MgO_pbe0 (Sebastian Kokott).
• Bug fixes for emptium 2020 species defaults (Sebastian Kokott).
• Bug fixes for load_balancing (Sebastian Kokott).
• Bug fix for nonlocal core correction forces (Gabriel Bramley).
• Implemented hf_exchange_mat output keyword to export k-space EXX matrices in ELSI CSC format. Implemented ELSI CSC matrix comparison in testsuite backend (Minye Zhang).
• Internal ELSI updated to commit 2d8fdec1.