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19 Commits

Author SHA1 Message Date
sbraccia 764ce7f663 References to brilz replaced everywhere by cell_base. 
There are still references to pwcom: please do not use pwcom in new code !!!
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@760 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-02 10:30:15 +00:00
sbraccia 7802c6c40c Calls to broadcast replaced by calls to mp_bcast everywhere. 
All kinds ionic dynamics are done by a single cpu (see move_ions.f90).
After the ions are moved the new positions (and other information) are
broadcasted to all other cpus.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@701 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-07 17:18:22 +00:00
giannozz 615bc403ff Examples updated, misc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@566 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-06 10:37:30 +00:00
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
giannozz 84cadfe3f0 Cell parameters written on output for variable-cell dynamics 
as requested by Tone - Misc cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@509 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-22 17:01:35 +00:00
sbraccia 47ddca9eaf Fixed some problems with ethr. Comments have been added here and there. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@498 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-21 14:41:25 +00:00
sbraccia d2bb118bbf Some unused variables removed. The local variable root has been substituted 
with ionode_id.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@428 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 17:23:18 +00:00
sbraccia 24ce939aeb Unit stdout (set in Modules/io_global.f90) is used to write on standard output 
instead of 6 or *.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@365 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-04 10:53:05 +00:00
giannozz 078528c09f Minor compilation problems due to formats 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@347 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-28 15:01:24 +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
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 6b9b7b9725 Atomic positions are written in a relaxation run in input units 
The unit cell can be given using crystallographic parameters a, b, c,
(all in A), cosab cosac, cosbc .  Misc. cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@263 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-11 15:16:00 +00:00
giannozz 96ea2f812f Do not restart bfgs from previous results if restart_mode='from_scratch' 
(this time correct)
BEWARE: tmp_dir => outdir in all namelists and examples
misc. cleaning


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@138 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-27 15:47:30 +00:00
giannozz f5f21247a0 Do not restart bfgs from previous results if restart_mode='from_scratch'!!! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@135 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-25 13:39:36 +00:00
giannozz 318fdfcfcf obsolete core-charge only term (etxcc) removed from bfgs.f90, set_rhoc.f90 
bfgs.f90:  direct calls to mpi_bcast replaced by calls to mp_bcast
Misc. minor changes


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@122 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-13 18:20:45 +00:00
giannozz cb0e24eda7 File name harmonisation: 
filemd => 'prefix'.md, filebfgs => 'prefix'.bfgs
Misc. T3E fixes (c_gemm, s_gemm; idum initialized when written)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@101 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-28 17:16:27 +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 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