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425 Commits

Author SHA1 Message Date
sbraccia c0a675e6e2 Several bugs fixed. Nevertheless performance is still poor. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@431 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-25 18:19:16 +00:00
sbraccia bf94d608c6 A module containing a new implementation of the BFGS minimization scheme has been 
added in Module. (see references in the code)
At present it is used in the pwneb code only (see routine NEB/move_ions).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@430 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-24 15:35:36 +00:00
sbraccia 8be0d235f7 CI_scheme = 'manual' implemented (an option for neb calculations). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@429 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-24 15:24:07 +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
ballabio 6596e1983b cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@427 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 16:39:48 +00:00
ballabio 4cf261a909 small cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@426 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 16:09:25 +00:00
giannozz 37d70e62b2 Fixed bug if Gamma+doublegrid 
Misc cleanup (tabulators), doc. update


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@425 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 15:20:29 +00:00
ballabio fde53df610 added missing files to "make tar" [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@424 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 14:37:26 +00:00
profeta 562d98e0cf add subroutines zrot, zgetrf, zgetrs, zgetf2, zlaswp to fix dependancies 
M.P.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@423 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 14:03:53 +00:00
ballabio d97c4cf175 fixed "make veryclean" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@422 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 11:49:12 +00:00
ballabio 6175158dd0 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@421 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 11:46:37 +00:00
ballabio 4025c251fc fixed NEB compilation problems [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@420 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 11:43:53 +00:00
ballabio 155794554e fixed problem with ifc compiler [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@419 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 11:27:32 +00:00
ballabio bdd5bd96ea fixed problems with ifc compiler 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@418 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 11:24:02 +00:00
ballabio 5f18d439fb fixed problem with xlf90/xlf77 on AIX [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@417 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 10:50:52 +00:00
ballabio 456e732ad1 added "all_" target for compiling really everything, useful for testing 
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@416 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 10:44:34 +00:00
ballabio 63b4a196f6 use *xlf90* instead of *xlf* on AIX [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@415 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 10:39:10 +00:00
sbraccia b66e182cce Module miscellany moved from NEB to Modules. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@414 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 10:04:11 +00:00
ballabio 47c8a5dd1c fixed problem with uppercase module names [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@413 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 09:53:37 +00:00
ballabio 3c7e4111d2 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@412 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-20 17:36:20 +00:00
ballabio 78d8eb8bcd NEB/make.dep no longer needed [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@411 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-20 17:05:24 +00:00
ballabio 02a6c34aa9 generate dependencies automatically for NEB directory [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@410 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-20 17:00:30 +00:00
ballabio 43a28dcaac fixed bug in "make tar" [Gerardo] 
CVS----------------------------------------------------------------------


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@409 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-20 16:55:51 +00:00
sbraccia d00c75d10c Reference to Makefile.neb removed. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@408 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-20 16:20:38 +00:00
ballabio 946c662510 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@407 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-20 13:28:10 +00:00
ballabio bce477442d misc improvements in Makefile and configure.new [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@406 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-19 17:10:26 +00:00
ballabio e98500b0e6 Removed unneeded #ifdef: including <time.h> is going to work everywhere 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@405 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-19 17:08:57 +00:00
moscac 8e19250404 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@404 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-19 13:08:23 +00:00
sbraccia b3127cda0a An IF statement (line 119) that causes an array ot of bound exception on alpha 
compiler has been modified.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@403 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-18 18:33:31 +00:00
sbraccia 17356543fc A link was not created in bin/ for pwneb.x 
Fixed.  C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@402 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-18 12:20:59 +00:00
sbraccia 192a2f2930 Added support for neb. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@401 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-18 10:04:48 +00:00
sbraccia 4de0beae5b Added support for neb code. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@400 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-17 11:52:06 +00:00
sbraccia 325209b241 Added another unit needed by neb (and eventually by other codes) 
to terminate a simulation creating an empty file "EXIT" in the
working directory.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@399 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-17 09:31:14 +00:00
sbraccia 87d29725af df_ns and dv_ns types changed from complex to real. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@398 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-17 09:25:28 +00:00
giannozz d49cc4fa3b Cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@397 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-14 14:04:27 +00:00
giannozz 13c7c24763 Workaround for icc incompatibility 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@396 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-14 14:02:35 +00:00
giannozz 32951806bf Workaround for ifc 7.1 internal compiler error 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@395 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-14 14:01:37 +00:00
ballabio dcf56abadb updated INSTALL to describe the new installation procedure [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@394 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-13 18:11:03 +00:00
ballabio 6eaa5ee520 remove config.log, config.status when "make veryclean" [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@393 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-13 14:18:33 +00:00
ballabio a3908418b6 added autoconf-based configure (file "configure.new") and related files 
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@392 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-13 13:35:10 +00:00
ballabio baa6cf6e0b modified "make tar" so that CVS directories are left out [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@391 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-13 11:40:18 +00:00
ballabio 3b3691852f moduledep.sh: remove temporary files [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@390 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-13 09:21:16 +00:00
ballabio b5d1615628 added shell scripts makedeps.sh, moduledep.sh to replace shdep, 
moduledep.x
placed them in main directory because when I'm finished with
autoconf-based configure, there'll be no need for an install directory
any more
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@389 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-12 18:46:27 +00:00
ballabio c610c243d8 uncomment a few lines I had commented, didn't mean to commit that 
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@388 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-12 18:10:59 +00:00
ballabio 547f66246b fixed a typo in emptystates.f90, I wonder how could it compile at all 
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@387 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-12 17:54:39 +00:00
sbraccia f160dbb108 Units and files needed by neb has been added. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@386 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-12 15:03:32 +00:00
giannozz c2b25dcd2a some pointers converted to allocatable (Michele) 
new script to find dependencies


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@385 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-12 14:18:00 +00:00
giannozz 9c97c84c9c Compilation problems (residual "units" modules) fixed 
Documentation and ChangeLog updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@384 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-10 08:30:54 +00:00
cavazzon 0e5a990287 default values for file units 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@383 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-09 18:37:00 +00:00
cavazzon 9ce7263953 - bug (alpha compiler) reported by Sergey has been fixed 
- module filnam in pwcom moved to io_files module
- module units in pwcom moved to io_file

From now on, all file names and their unit and attributes (i.e. reclen)
should be defined in Modules/io_files.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@382 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-09 18:30:08 +00:00