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17 Commits

Author SHA1 Message Date
giannozz 0b1a5c9fd8 Extensive module cleanup: DP moved from wrong place (parameters) to the 
correct place (kinds); module "varie" replaced by "control_flags" (not
yet in pwcom, though) - many many files changed.
64-bit cpus (Opteron, maybe Itanium) should now work if __LINUX64 is defined


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@513 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-23 15:08:03 +00:00
sbraccia 38950d1d83 Improved the output in the case of a neb calculation. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@512 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-23 13:50:19 +00:00
sbraccia ce4506716b Obscure messages about gamma and noncolin modified. 
Version number updated to 1.4.0.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@500 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-21 16:40:09 +00:00
sbraccia 2f4d7baded PW, Gamma and NEB are now unified. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@449 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-10 14:57:07 +00:00
giannozz c67ca51067 minor things: "external ::", examples for noncolinear case 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@341 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-28 08:05:14 +00:00
giannozz bba38fd761 bfgs modified to work with arbitrary components of the atomic positions 
kept fixed (Carlo Sbraccia)
"Total force" now prints a more sensible quantity:
\sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)|
Cleanup in several routines and in modules.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-16 16:30:12 +00:00
giannozz 1361c7ba39 misc. cleanup, postprocessing adapted to last changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@323 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-03 16:47:21 +00:00
cavazzon cbff0f48de different modules containing filenames and directories 
substituted by common module:
Modules/io_files.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@317 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-23 14:45:12 +00:00
giannozz d0706224d4 Version number centralized in Modules/version.f90, updated to 1.3.0 
Auxiliary programs in pwtools/: equation of state (ev.x),
distances/angles (dist.x), k-point generation (kpoints.x).
D3 fixes (maybe). Misc cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@291 c92efa57-630b-4861-b058-cf58834340f0
 2003-08-29 17:15:25 +00:00
giannozz 2970fd4810 Makefiles updated, Gamma updated, misc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@198 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-02 13:23:14 +00:00
cavazzon 23aec87a2f - more performance issues 
- ifdef __PARA removed from the main subroutine of PW, Gamma, D3, PP, PH
  now startup is called both for serial and parallel codes.
- cfts_3 included in fft_scalar ( tested for __AIX )
- module pencils in serial executions is no more needed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@189 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-28 07:23:04 +00:00
giannozz 318b756c42 rimossi alcuni write di troppo 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@155 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-14 20:14:09 +00:00
giannozz d2c6caca79 Minor things 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@153 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-10 20:08:14 +00:00
giannozz 9e3a2de758 Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" 
bug in io_base fixed
PARA => __PARA
cinterpolate moved into interpolate


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-21 14:57:00 +00:00
giannozz d852392cab module allocate, calls to mallocate, mfree removed 
pointers replaced by allocatable whenever possible


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@56 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-07 16:04:36 +00:00
giannozz 90645c698b Ultimi dettagli, 1.2.0 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@35 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-29 09:37:09 +00:00
giannozz ac9f2144c0 O-sesame 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-19 21:58:50 +00:00