Some utilities developed for the Solvent module are moved into Modules because...
Some utilities developed for the Solvent module are moved into Modules because possibly of general interest. In particular: fd_gradient.f90 contains a module to perform gradients in the real space grid using finite differences. A few different schemes have been implemented, it is necessary to initialize the finite difference calculation by passing the selected scheme and order to an initialization routine. The module is parallel, but not very fancy. generate_function.f90 contains a few subroutines that generate a specific function on the real space grid. The possible functions are gaussian, exponenentials, gradient of gassians and gradient of exponentials. Also in this case the subroutines are parallel and built following the scheme in the makov_payne.f90 subroutines. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/[email protected] c92efa57-630b-4861-b058-cf58834340f0
Showing with 711 additions and 0 deletions