quantum-espresso

History

giannozz fdd2d391b8 clib/ is no more		2021-08-29 18:08:27 +00:00
..
Makefile.gfortran	clib/ is no more	2021-08-29 18:08:27 +00:00
Makefile.ifort	clib/ is no more	2021-08-29 18:08:27 +00:00
README	Added code and examples by Axel for calling QE as a subroutine	2013-10-22 17:03:07 +00:00
c2cp.cpp	Added code and examples by Axel for calling QE as a subroutine	2013-10-22 17:03:07 +00:00
c2pw.cpp	Added code and examples by Axel for calling QE as a subroutine	2013-10-22 17:03:07 +00:00
f2cp.f90	Removal of unused "npot" parallelization had broken the interface for calling	2016-06-08 05:43:00 +00:00
f2pw.f90	Removal of unused "npot" parallelization had broken the interface for calling	2016-06-08 05:43:00 +00:00

README

Example Programs for the Library Interface to Quantum ESPRESSO

The programs in this directory demonstrate how the library
interface can be used. The following examples are provided.
To compile first do "make couple" on the top level and then
compile with either make -f Makefile.gfortran or 
make -f Makefile.ifort depending whether you used gcc/gfortran
or icc/ifort to compile Quantume ESPRESSO.

c2pw.x and f2pw.x
=================
These programs mimick the pw.x executable and provide the
same command line flags with the additional flag -nreserve
(or -nres, or -nr) which "reserves" the requested number of
processors and thus is an example for how some other subroutines
can be run alongside pw.x using the same MPI infrastructure.
The c2pw.x program is written in C++, f2pw.x in Fortran and
they show how to pass along the necessary flags and input
to the library with either C or Fortran bindings.

c2cp.x and f2cp.x
=================
These programs mimick the cp.x executable in the same way
as c2pw.x and f2pw.x follow the pw.x code.