Environ v1.1
·
1069 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)