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@olivieroandreussi olivieroandreussi released this Apr 22, 2019 · 12 commits to master since this release

Minor update of Environ. The new features with respect to Environ 1.0 are:

  • Confining potential as additional embedding environment
  • Non-linear models of diffuse layers (full Poisson-Boltzmann and modified PB)
  • Analytical 1D models of the diffuse layer (Gouy-Chapman-Stern correction of electrostatic potential)

Some minor bugs have been fixed from the previous version, in particular:

  • improved minimum image convention for generation of functions: it solves
    incorrect behavior for non-orthorombic cells
  • bugfix: laplacian of erfc was not correctly implemented for 1-D and
    2-D systems (calculations with dielectric and 1- or 2-D system boundary
    were affected)
  • fixed a bug in dielectric regions when optical permittivity is different from vacuum
  • decreased tolerance for check on electronic charge in utils_charges.f90
  • fixed a small bug that prevented compilation in environ_init.f90
  • modified the local arrays in compute_convolution_fft to avoid
    large automatic arrays written on the stack (segmentation fault on
    Mac with default compilation options, i.e. small stack)
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