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@sangallidavide sangallidavide released this 02 Sep 14:02
· 13806 commits to master since this release
4.4.1
45e06f8

See Journal of Physics: Condensed Matter 31, 325902 (2019) for details
https://iopscience.iop.org/article/10.1088/1361-648X/ab15d0

Parallel IO and BSE restart

The BSE matrix can now be written in a single file if parallel I/O is activated at configure time (--enable-hdf5-par-io). Doing so the calculation of the BSE matrix can be restarted also after a crash.

New interface with the abinit code based on NETCDF

The new interface directly reads the NETCDF WFK files. Abinit needs to be compiled with NETCDF I/O flavour and the variable prtkbff 1 must be set in the abinit input file. Thus the new interface does not need the KSS file anymore nor the ETSF/IO library. Moreover the sphere of G-vectors is automatically expanded to the higher cutoff needed for the density (and for other operations in the yambo code

Improved interface with Quantum Espresso code

The p2y interface has been strongly developed and remodularized. Now p2y correctly works also with a set of hybrid functionals and with QE up to version 6.4.1

Yambo real time module

The module for running real time simulation has been significantly extended. It is now possible to select the desired level of approximation in the input file from TD-IP to TD-SEX. Moreover the parallelization over k-points has been significantly improved.

New Interpolation driver
The old interpolation routines in ypp have been re-organized and modularized (now there is an INTERPOLATION_driver). The two methods (NearestNeighbout and Boltzmann) are coded.

More: general

  • Fixed definition of dielectric function in presence of Coulomb cutoff
  • folder bin-libs renamed lib/bin
  • External libs clean-up improved
  • debugging flags coded in acx_fortran_flags
  • SET_job_strings_and_dirs.F routine coded to handle new job string format. Example -J path1/path2/job,path3/jobp
  • "js" removed from SET_defaults
  • Closing operations moved into CLOSE_the_run routine
  • GLOBAL renaming
    -- OP_APP_CL -> OP_APP_WR_CL [DS: Is it the other way around?]
    -- stop_now -> STOP_now
    -- string_remove -> STRING_remove
    -- string_pack -> STRING_pack
    -- SC_R -> H_rotation
  • STRING_match routine added to compare avoiding the check on upper/lowercase.
  • PARSER now re-organized with specific file names (PARSER_*.F)
    -- Parsing of arrays better coded. Now they support memory.

More: Yambo

  • XC_potentials added to handle the definition of kernel potentials (collisions)
  • QP_state_extract_print added to modularize the QP printing operation.
  • OBS_rotate added and ready to be used.
    -- H_rotate moved to separate routine
    -- created a real_time_hamiltonian folder (includes RT-Hamiltonian related operations)
  • Added FC-ORTHOROMBIC to crystal lattice.
  • Added more PARALLEL logicals
    -- logical :: HEAD_q_cpu =.TRUE.
    -- logical :: HEAD_b_cpu =.TRUE.
  • Now the input file is copied (adding the JOB identifier) when a com directory is different from the PWD.
  • INIT_report_and_log_files now defines log/report filenames
  • RT components now stored in an OBSERVABLE database.
    -- JPC_RT_IO_t -> OBS_RT_IO_t
    -- JPSM -> OBSERV
    -- Complex io_bulk used in io_RT_components
  • RT_ouput now made modular and splitted in several parts:
    -- mod_RT_outuput
    -- RT_FILE_add
  • YPP interpolate routines made available to the main code moving interpolate in src

More: YPP

  • ypp/init -> ypp/interface
  • YPP "RTDBs" manual removed
  • DEEP revision of all RT-related operations
    -- Now INTERPOLATION using BoltzmanFourier functions works in all sections (RT-occs, RT-dos)
  • Also ypp now prints runlevel specific log and report files
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