Skip to content
  • Nicolas Tancogne-Dejean's avatar
    b17c6d59
    Implementation of a noncollinear functionals · b17c6d59
    Nicolas Tancogne-Dejean authored
    This is a macro commit that squashes all commits of the development.
    Here is a summary of what is done:
      - A noncollinear version of the Becke-Roussel potential to approximate the noncollinear Slater potential is implemented
      - A gamma=1 version of this is added
      - Tests are added for the exchange functional (generalized Kohn-Sham and OEP)
      - Enforcing Schwartz inequality for the square modulus of the gradient of the density (as in libxc) to improve the numerical stability.
      - Fix a problem with the kinetic energy density for k-points and spinors. The divergence now perform the basis change for non-orthogonal cell only on np points by default.
      - Adding a mixer for the vtau potential and rewriting the noncollinear MGGA for better stability.
      - Enforce that \tau > \tau^W
      - Implement the noncollinear version of the Colle-Salveti functional.
      - Fix some indices. Thanks to Fabian Tran for spotting this.
      - Adding a test for the noncollinear CS functional
      - Some cleaning of the code.
    b17c6d59
    Implementation of a noncollinear functionals
    Nicolas Tancogne-Dejean authored
    This is a macro commit that squashes all commits of the development.
    Here is a summary of what is done:
      - A noncollinear version of the Becke-Roussel potential to approximate the noncollinear Slater potential is implemented
      - A gamma=1 version of this is added
      - Tests are added for the exchange functional (generalized Kohn-Sham and OEP)
      - Enforcing Schwartz inequality for the square modulus of the gradient of the density (as in libxc) to improve the numerical stability.
      - Fix a problem with the kinetic energy density for k-points and spinors. The divergence now perform the basis change for non-orthogonal cell only on np points by default.
      - Adding a mixer for the vtau potential and rewriting the noncollinear MGGA for better stability.
      - Enforce that \tau > \tau^W
      - Implement the noncollinear version of the Colle-Salveti functional.
      - Fix some indices. Thanks to Fabian Tran for spotting this.
      - Adding a test for the noncollinear CS functional
      - Some cleaning of the code.
Loading