Environ-1.0  was officially released in February 2018 and is the latest release of Environ.

It is interfaced with the Quantum-ESPRESSO package and compatible with

versions QE-6.1.X and QE-6.2.X.

From this release, Environ is also available as a public GitLab repository:

tag v1.0 corresponds to the version of the module compatible with QE-6.2.X. 

The new features of Environ-1.0 are the following:

  • Preconditioned conjugate gradient solvers for the generalised Poisson equation, needed in dielectric embedding environments.
  • Extension to solve linearised (possibly size-modified) Poisson-Boltzmann problems, needed in modelling dilute electrolyte embedding environments.
  • Non-linear solvent-aware definition of the continuum interface, to avoid artefacts in the definition of the boundary in complex systems, such as unphysical pockets of continuum embedding environments that are smaller than the solvent molecular radius.
  • A full set of tests to check consistency of compilation.

Similarly to the previous release, Environ 1.0 is coupled with the PW, NEB, TDDFPT and CP codes of the Quantum-ESPRESSO  package. 

Here you can find a list of available keywords with a  short explanation on their use.