Speedup and cleanup of exact-exchange part, courtesy of Marco Govoni


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11112 c92efa57-630b-4861-b058-cf58834340f0
Allocate qb with correct size nhm (instead of nkb, which can lead to unnecessary massive memory usage).
Added clocks to the most commonly used subsroutines and clock printout.
Small stylistic changes to stdout format.
-GS


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11113 c92efa57-630b-4861-b058-cf58834340f0
Added CALL environment_end to all postprocessing programs that call environment_start.
Should be of no harm (just stops and prints clocks, flushes stdout, ...)
-GS



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11114 c92efa57-630b-4861-b058-cf58834340f0
Cleanup + OpenMP parallelization, by Marco Govoni


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11115 c92efa57-630b-4861-b058-cf58834340f0
disk_io='medium', that is, do not write to RAM, seems a more reasonable default
for non-scf calculations: in typical cases, it will use less RAM but not 
perform more I/O than disk_io='low' (current default)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11116 c92efa57-630b-4861-b058-cf58834340f0
When calculate d0psi in r-space for hybridfunction, one used to put the molecule in the center of the cell.
Now this is not any more necessary because the shift_cell routine does a trick to shift the wavefunction to the center to calculate d0psi.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11117 c92efa57-630b-4861-b058-cf58834340f0
Activated the possibility to initialize the fft grid choosing dimensions that
contain given factors. good_fft_order already supported this option
that was not used.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11118 c92efa57-630b-4861-b058-cf58834340f0
Unified vdW-DF functional nameing convention.

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11119 c92efa57-630b-4861-b058-cf58834340f0
Fix the bug of previous inplementation of shift_d0psi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11120 c92efa57-630b-4861-b058-cf58834340f0
More vdW-DF "name regularization", reinstated check on unknown labels, some
warnings added for backward-compatobility


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11121 c92efa57-630b-4861-b058-cf58834340f0
Maybe better to stop if obsolete XC lables are used


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11122 c92efa57-630b-4861-b058-cf58834340f0
Better explanation of the changes made


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11123 c92efa57-630b-4861-b058-cf58834340f0
Better description of allowed values for atom labels in input documentation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11124 c92efa57-630b-4861-b058-cf58834340f0
Small cleanup and uncorrect call to errore.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11125 c92efa57-630b-4861-b058-cf58834340f0
Added the possibility to give as input coordinates the space group and the
inequivalent atomic positions in crystal coordinates. (Federico Zadra and 
A. Dal Corso)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11126 c92efa57-630b-4861-b058-cf58834340f0
Allow for large unit cell (>100 angstrom).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11127 c92efa57-630b-4861-b058-cf58834340f0
Corrected various badly spelled "Angstrom"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11128 c92efa57-630b-4861-b058-cf58834340f0
ensamble => ensemble


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11129 c92efa57-630b-4861-b058-cf58834340f0
Harmless change in PH compile chain (but helps to build PH for QE-GPU)

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11130 c92efa57-630b-4861-b058-cf58834340f0
Info on van der Waals corrections: Grimme, XDM, Tkatchenko-Scheffler, added
to data file.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11131 c92efa57-630b-4861-b058-cf58834340f0