Towards reducing gfortran hacks!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11065 c92efa57-630b-4861-b058-cf58834340f0
Removed reference to q-e-gpu mailing list, since this will be closed soon.

Also: removed references to pw_users. Since we use it so little (5 posts since
Jan. 2013: likely less than the posts sent by mistake), I think there is no 
point in keeping it open.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11066 c92efa57-630b-4861-b058-cf58834340f0
obsolete information, does not work, nobody uses it

i will just upload a working make.sys

LP



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11067 c92efa57-630b-4861-b058-cf58834340f0
Minimal information to compile on Frenche IDRIS machines

LP




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11068 c92efa57-630b-4861-b058-cf58834340f0
Minor updates to documentation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11069 c92efa57-630b-4861-b058-cf58834340f0
Added note about pw_forum mailing-list and QE-GPU inquiries.

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11070 c92efa57-630b-4861-b058-cf58834340f0
Bug corrected.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11071 c92efa57-630b-4861-b058-cf58834340f0
Updated obsolete link


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11072 c92efa57-630b-4861-b058-cf58834340f0
Harmless bug: a return value should be set also in case of error exit


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11073 c92efa57-630b-4861-b058-cf58834340f0
Cleanup of unused variables


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11074 c92efa57-630b-4861-b058-cf58834340f0
Added TB09 functional, from libxc, courtesy of Eric Germaneau. 
Added two small files from libxc. Compile with -D__LIBXC, link with libxc:
-L/dir/where/libxc/is -lxcf90 -lxc
User guides updated with a reshuffling of names: contributors to all of QE
(in particular, most functionals) are listed in the user guide of QE and
not in the one of PW. make.depend updated

This is just to avoid that the work done is lost. It should be a first step 
towards better organization of XC functionals. We should seriously consider
one of the following options:
1. move to libxc, getting rid of all duplicated functionals, keeping only
   those that are not available in libxc;
2. add the possibility to use any functional from libxc (currently only a few
   can be used). This may require serious restructuring work in our XC
   functional (il-)logic, that has become clumsy, obscure and redundant


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11075 c92efa57-630b-4861-b058-cf58834340f0
bands.x writes a file filband.'gnu' with bands in plottable format (by gnuplot
or xmgrace or whatever plotting program). Saves a step (the plot_bands.x run)
when plotting bands: useful for tutorials ... 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11076 c92efa57-630b-4861-b058-cf58834340f0
improving the helpdoc utility so as to work not only under the svn but also for the espresso tarball


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11077 c92efa57-630b-4861-b058-cf58834340f0
Fix to some OpenMP wierdness in Intel compilers (GS).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11078 c92efa57-630b-4861-b058-cf58834340f0
Minor changes in TDDFPT. The turboDavidson code works properly with the Environ module (tested).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11079 c92efa57-630b-4861-b058-cf58834340f0
Added an example how to use turboDavidson with the Environ module.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11080 c92efa57-630b-4861-b058-cf58834340f0
Updates to the documentation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11081 c92efa57-630b-4861-b058-cf58834340f0
Updates to the documentation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11082 c92efa57-630b-4861-b058-cf58834340f0
Meta-GGA functionals have their own index, distinct from the one used to 
classify GGA ones. Some cleanup in functionals-related stuff. Much more is
badly needed.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11083 c92efa57-630b-4861-b058-cf58834340f0
There are too many interface functions computing exchange and correlation.
Functions exc_t, vxc_t moved out of module funct to the only package where 
they are used (atomic). They should be replaced by xc, xc_spin sooner or
later. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11084 c92efa57-630b-4861-b058-cf58834340f0