1. 18 Nov, 2018 1 commit
  2. 17 Nov, 2018 1 commit
  3. 15 Nov, 2018 1 commit
  4. 14 Nov, 2018 2 commits
  5. 12 Nov, 2018 3 commits
  6. 11 Nov, 2018 2 commits
  7. 10 Nov, 2018 4 commits
  8. 09 Nov, 2018 4 commits
  9. 08 Nov, 2018 10 commits
  10. 06 Nov, 2018 2 commits
  11. 05 Nov, 2018 2 commits
  12. 01 Nov, 2018 5 commits
    • giannozz's avatar
      Merge branch 'dfpt_plus_u' into 'develop' · 83b8483a
      giannozz authored
      1) Implementation of the PHonon+U code, 2) Some changes in HP.
      
      See merge request !195
      83b8483a
    • giannozz's avatar
      Merge branch 'master' into 'develop' · 07a55234
      giannozz authored
      Minor and not-so-minor bugs and bugs-not-bugs:
      
      See merge request !196
      07a55234
    • giannozz's avatar
      Merge branch 'develop' into 'develop' · 36a3e624
      giannozz authored
      The behavior of "make install" is incorrect.
      
      See merge request !197
      36a3e624
    • Mitsuaki KAWAMURA's avatar
      The behavior of "make install" was incorrect. · ad028b3a
      Mitsuaki KAWAMURA authored
      Previously, if the directory $(PREFIX)/bin exists, the binary files were not copied to that directory.
      ad028b3a
    • giannozz's avatar
      Minor and not-so-minor bugs and bugs-not-bugs: · d1bb578d
      giannozz authored
      - unused array mexx0 was allocated and never deallocated (noticed by
        Massimiaino Fatica)
      - a temporary variable was not correctly initialized (most compilers set
        initial values to zero but this is not guaranteed)
      - occupancies of Hubbard manifold (variable "ns") were computed independently
        on all processors, but their consistency was not ensured. Now there is a
        broadcast in "new_ns" that ensures consistency. While not a bug in principle,
        in practice this could lead to small divergencies buiding up between the
        ns on different processors, leading to small divergences of the
        self-consistency error (dr2), leading to small divergencies of the
        diagonalization threshold (ethr), leading to different numbers of
        unconverged eigenvalues on different processors, leading to mysterious MPI
        crashes. I am not sure about the origin of the divergence, but broadcasting
        ns seems to fix the problem.
      d1bb578d
  13. 30 Oct, 2018 1 commit
    • Iurii Timrov's avatar
      1) Implementation of the PHonon+U code (A. Floris, S. de Gironcoli, E.K.U. Gross, · 52a67b19
      Iurii Timrov authored
      I. Timrov, B. Himmetoglu, N. Marzari, M. Cococcioni). The code was ported
      from QE 5.0.2 to the latest version of QE, by I. Timrov with the help of
      A. Floris and M. Cococcioni. Many thanks for the discussions with P. Giannozzi,
      P. Delugas, A. Dal Corso, M. Calandra, L. Paulatto about various issues
      during the porting. Sorry if I forgot to mention someone.
      2) Some small modifications in the HP code in order to be consistent
      with the porting of PHonon+U and changes in LR_Modules.
      52a67b19
  14. 29 Oct, 2018 2 commits