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@sangallidavide sangallidavide released this 29 Sep 20:16
· 13867 commits to master since this release
3.2.5
02e0bab

Bugs:

  • In k_lattice. This is an old issue related to the search of the unit vectors of the BZ grid. I already had changed this part in 2010 but,
    apparently, it does not work always, like in the surface case of the Fantastic Dimensions tutorial. Therefore I decided to merge the old
    and new method in a new procedure that, hopefully, will work always.
  • In G_shells_finder.F
  • In QP_ctl_load.F
  • Small bug fix in O_driver for out-of-the BZ calculations
  • In QP_ppa_cohsex wrong number of elements in the live_timing call. This bug was already spotted in previous commits. Therefore
    this new bug-fix must be checked carefully.
  • In the msg routine large real numbers with exponents larger then 10 were uncorrectly printed
  • Bug in k_grid generator when the number of k-point > 1
  • In GW the expected time in the log was not computed correctly so the live timing was not working for the G0W0 PPA part
  • Fixed issues with gfortran compiler
  • Bug on the routine that controls the loading of user defined QP databases

Additions:

  • Possibility to link FFT different from FFTW for example MKL one
    see http://www.yambo-code.org/doc/compiling.php
  • Added a routine (variables_X) to handle the description strings of the response function
  • ERIM for the BSE moved in GPL
  • eval_minus_G.F. In order to do BSE calculations with fractional occupations the coupling is necessary. Before this
    commit, however, non-resonant calculations were possibile only by using the Time-Reversal. This condition has been
    removed by introducing a table to find the indexes of the -G vectors.
  • Introduced computer space unts: Kilobyte, Megabyte, Gigabyte
  • [a2Y] Support to read infos for HGH psps from a patched version of abinit.
  • [A2Y] Added support to pseudopotential projectors.
  • Added PARALLEL support to p2y. It can now run in parallel.
  • [P2Y] Added several PW-based routines to import the commutator of the non-local pseudo.
  • A new option for p2y (-c)
  • Fragmentation of db.dipoles and db.kindx.
  • ioKB_PP.F: the db kp_bb is fragmented when -S is given in the command line. Needed to overcome netcdf
    limitation in max # of vars (8129). Also found that for large grid calculations
    (though below the netcdf restrictions) are speed up by this option.
  • BSEEhEny moved in GPL
  • Wrong allocation of BSS_rhoq0 when present BS_eh_W
  • The logical which commands the parallel I/O was wornlgy defined. Errors in
    parallel I/O after call to the IO_and_Messaging_switch fixed.
  • Wrong number of energy steps COHSEX
    -Frequency dependent correction to the LRC TDDT kernel. By S. Botti (Phys. Rev. B 72, 125203 (2005))

Changes:

  • GLOBAL COPYRIGHT YEAR RANGE change

  • Various typos fixed

  • Partial Fix of optical calculations using shifted grids. Eps0 calculated with the shifted grids agree with the calculation with
    the non-local part of the pseudo. There is still a large prefactor (~70) I could not find the reason of. Also the
    generation of the grids by ypp has been changed.
    *** this piece of code is still to test and improve ***

  • modules/mod_matrix_operate.F: new function m3inv_c which inverts a complex matrix

  • The inversion map of the RL is not save in the gops databases. This is to avoid
    the calculation of the map that can be cumbersome in large systems.

  • Added the call to the Blas wrapper to avoid problems with stupid compilers in qp/XCo_local.F

  • GLOBALLY renamed the unit convertion factors following a pre-estabilished
    format: U = U2P * P
    So, for example,

    1 Hartree = 27.21 eV => AU2EV = 27.21
    1 Bohr = 0.53 A => AU2ARM= 0.53

    and so on.

  • Numerical input variable of QP_apply changed in character

  • More digits in memory report

  • Removed logical l_a2y_KBPP from a2y interface for reading KSS without psps now that a new version able to
    read also pseudo with many projectors exist.

  • The old flag of p2y (-g, Force use of all available RL vectors) now changed so
    to load a certain number of G-vectors.

  • Interfaces do not call section at the beginning. Instead a simple msg is used.

  • Structure of header files and drivers to be C compliant

Additions:
-Use nc-config for library flags in order to fixed incompatibility with NetCDF 4.12
-Parallelization of QP_ppa_cohsex.F changed in order to work also for cohsex done with only full bands
-New tool to create and manage ndb.QP, ypp -q
-HDF5 support
-C routine to scan the subfolders of a given folder
-Frequency dependent correction to the LRC TDDT kernel. By S. Botti (Phys. Rev. B 72, 125203 (2005))
-*** On-the-fly database to RESTART interupted GW calculations ***
-E-RIM moved in GPL

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