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
make.depend updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11132 c92efa57-630b-4861-b058-cf58834340f0