1. 31 Aug, 2018 1 commit
  2. 29 Apr, 2018 1 commit
  3. 28 Apr, 2018 1 commit
  4. 26 Jan, 2018 1 commit
  5. 22 Jan, 2018 1 commit
    • First RSH implementation · ccd020c0
      RSH is implemented as a separate functional (so far).
      New variables alpha_RSH, beta_RSH and mu_RSH are added. There is
      still duplicated code with HSEFunctional and PBEFunctional.
      The InteractionPotential class is removed and ExchangeOperator is
      modified to implement the interaction potential depending on the
      parameters alpha_RSH, beta_RSH and mu_RSH.
      Functionality needs testing for HF and all hybrid functionals.
      Francois Gygi committed
  6. 15 Nov, 2017 1 commit
  7. 27 Apr, 2017 1 commit
  8. 05 Nov, 2013 1 commit
  9. 24 Oct, 2013 2 commits
    • add special G=0 treatement for HSE functional · 5117e207
      Although G=0 is not divergent for HSE, the large changes near the
      origin cause problems in the numerical calculation of the nonlocal
      exchange energy. To correct this a "divergence" correction analogously
      to PBE0 is introduced.
      subtract exp(-rcut^2*G^2)*V(G) to make Fourier transform stable near G=0
      set all energy contributions of G=0 in main loop to 0
      add divergence correction at the end modifying the PBE0 one appropriately
      new function in HSEFunctional is used to calculate the scaling of the
      HSE "divergence" relative to the PBE0 one
      InteractionPotential.h contains this additional function
      the integrals ~k^2 are not evaluated because they are of higher order
      (in PBE0 the potential is ~k^{-2} near G=0, so that the k^2 terms are
      important, in HSE the potential is ~const. near G=0, so that the k^2
      terms do not contribute a lot
      git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1404 cba15fb0-1239-40c8-b417-11db7ca47a34
      Martin Schlipf committed
    • implement InteractionPotential class · e4447360
      for stress calculations not only the potential but the derivative is needed as well
      create class that encapsulates potential and derivative
      generator function in HSEFunctional to create the new type
      git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1400 cba15fb0-1239-40c8-b417-11db7ca47a34
      Martin Schlipf committed
  10. 27 Sep, 2013 15 commits
  11. 08 Sep, 2008 1 commit
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  14. 27 Jun, 2005 1 commit
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  16. 21 Nov, 2003 1 commit