quantum-espresso

History

giannozz 17ba1e75d9 Obsolete reference to deleted variable removed git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11918 c92efa57-630b-4861-b058-cf58834340f0		2015-12-21 12:50:36 +00:00
..
examples	"pot" parallelization level, no longer used, is removed	2015-08-20 17:29:18 +00:00
include	Obsolete reference to deleted variable removed	2015-12-21 12:50:36 +00:00
src	- FFT Modules replaced by FFTXlib	2015-11-21 10:37:48 +00:00
tests	Added code and examples by Axel for calling QE as a subroutine	2013-10-22 17:03:07 +00:00
Makefile	Final (?) set of changes to the build system, especially for Windows (Axel)	2013-11-07 21:06:06 +00:00
README	Added code and examples by Axel for calling QE as a subroutine	2013-10-22 17:03:07 +00:00

README

Library Interface to Quantum ESPRESSO

This package allows calling programs of the Quantum Espresso package as
subroutines. At the moment this feature is restricted to do something
similar to calling an executable with the corresponding flags through
the system() command. This is useful for building hybrid parallel programs
where multiple executables, or multiple copies of the same executable
are sharing a single MPI communicator and need to exchange information
during the run.

Additional APIs will be added as the need arises.

Authors:
Axel Kohlmeyer <akohlmey@gmail.com>