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100 Commits

Author SHA1 Message Date
sbraccia 96a62192a0 Implemented a new and cleaner way of rescaling the elastic constants. Some bugs 
affecting the I/O of the restart file fixed. Added a check on the existence of
such file. Path interpolator facility updated (now it should work with all the
versions of restart files). C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1521 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-21 15:29:09 +00:00
degironc a46d223957 make.depend files are gererated by configure and are therefore always seen 
as Modified by CVS. I think they should not be part of the CVS tree (SdG).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1501 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-10 12:12:40 +00:00
cavazzon 3b22ff0108 - FPMD/CP more merging 
- new module for merged FPMD/CP restart subroutines
- starting work on XML restart/punch  (cp_restart.f90)
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1443 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-15 12:13:22 +00:00
giannozz 1104a4b9b3 More small Makefile fixes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1437 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-10 09:54:33 +00:00
ballabio 8a6525f4fe renamed .dependencies to make.depend, added them to CVS [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1434 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-09 10:53:55 +00:00
giannozz b2f1252ed0 Electron-phonon coefficient calculation should work also after a restart 
(to be tested). Makefile and ChangeLog cleanup

Per favore scrivete qualcosa nel ChangeLog quando fate qualcosa
e verificate che tutto compile quando aggiungete roba - PG


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1413 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-01 17:48:04 +00:00
giannozz 1648ab6bf2 Patches from Axel Kohlmayer: 
- iotk_scan in iotk_module had a mixed up 'intent' statement.
- sun ultra fire 3 compiler warnings
- cleanup in filename length (brought to 256)
- cleanup in include files


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1399 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-26 09:32:48 +00:00
ballabio b170e0b4e0 added missing object [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1393 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-21 11:08:11 +00:00
sbraccia a05a93b24b matdyn.f90 q2r.f90 modified to work in a parallel environment (only the first cpu does the job). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1342 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-27 12:16:41 +00:00
kokalj 012f3bc4fe updating pwi2xsf.f to support "intermediate_image" in PATH (neb,smd) calculation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1323 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-20 08:53:02 +00:00
giannozz 49b1bf56f5 Missing comma in format 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1274 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-13 17:17:07 +00:00
giannozz 1967a19d0b More sensible variable names 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1227 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-03 12:56:43 +00:00
ballabio 10f3300bf8 oops... [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1219 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-02 17:46:55 +00:00
ballabio 7bece4b4eb cleanup and some reorganization [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1217 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-02 17:07:31 +00:00
giannozz 44feec9891 Calculation of Raman cross sections 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1202 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-01 17:59:36 +00:00
giannozz 688873aac9 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1179 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-26 16:29:43 +00:00
giannozz ace8b915bb Misc small changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1174 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-26 09:33:01 +00:00
sbraccia 7227bc5362 Fixed a wrong dependency. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1137 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-19 16:45:35 +00:00
giannozz 9b2ddc028c More compilation problems 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1124 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-18 16:22:16 +00:00
giannozz b83d775f85 "matches" and "capital" are in flib now 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1114 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-17 20:03:12 +00:00
sbraccia 122c392223 Fixed some bugs in NEB. Added a new field in the neb restart file. 
To use old restart files the following gawk-script can be used:

BEGIN{ level = 0 }
{
if ( $1 == "Image:" ) {
   print ;
   if ( $2 > level ) {
      level = $2 ;
      getline ;
      printf "%2s,  F \n", $1 ;
      }
   }
else { print }
}

C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1088 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-20 15:25:45 +00:00
sbraccia 28346d68ee Fixed an error in the restart format. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1080 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-19 09:03:45 +00:00
giannozz 0f8be5da8e indeces => indices 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1045 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-05 21:09:07 +00:00
giannozz cf4129b4d2 Misc. cleanup; a few redundant routines moved to flib; 
added example for phonon DOS; version number updated to 2.1 (PG)

Please start testing and debugging the next version, i.e., this one.
Note that reference data have to be updated for all examples.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1039 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-02 16:24:48 +00:00
sbraccia 0caeadbd7b Machine-dependent definitions are now contained in two different files (both in /include): 
1) f_defs.h  for definitions to be included in FORTRAN files ONLY
   2) c_defs.h  for definitions to be included in C       files ONLY

C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1012 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-25 17:25:37 +00:00
giannozz 839d8fec7b uffa... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1009 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-25 16:30:52 +00:00
giannozz b4da6fadb8 Various T3E compilation problems 
Any kind soul replacing the calls to zgefa and zgesl with lapack calls?


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@997 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-25 10:12:10 +00:00
giannozz 45760a7a5f More T3E glitches: getarg must be preprocessed 
|| instead of | in clib/cp.h


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@985 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-21 14:13:24 +00:00
giannozz ee61e86345 iargc explicitely declared 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@926 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-28 10:29:52 +00:00
ballabio 3e444c17ea more "program -in input" added [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@923 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-27 16:54:20 +00:00
kokalj 79836c8fb1 updating the program to new NEB restart-file format (tone) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@918 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-27 14:14:25 +00:00
giannozz a75c83beb2 Merged noncolinear and colinear symmetries (routines sgama, irrek). 
Variable degspin removed, constant degspin=2 left.
Please check for unintended effects!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@906 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-21 16:19:20 +00:00
giannozz 5563bfdc66 Functions "capital" and "matches" taken out of module "parser" 
and added to flib; duplicated routines removed. Manual update.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@900 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-19 16:56:56 +00:00
ballabio 0349f4f7e3 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@896 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-18 10:34:03 +00:00
ballabio a418503761 fixed problem with pgi [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@874 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-10 16:00:30 +00:00
ballabio ceeb2a78d0 another small fix [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@857 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-06 11:18:09 +00:00
giannozz e277741dc8 First steps in USPP merge between CP and PW: 
PW: nqfm => nqfx, some us variables and aainit moved to Modules/uspp.f90 (new)
CP: lx, lqx => lqmax, lix => lmaxx+1, variables moved, aainit not yet merged
invmat moved to flib/ and merged with invmat3 of CP/FPMD,
rndm and ylmr2 moved to flib/ in rranf.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@793 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-13 21:49:51 +00:00
giannozz ce5b96fe77 Added support for HP Itanium machines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@791 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-07 16:00:23 +00:00
giannozz 7a626aea22 Cleanup: dsum removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@762 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-02 13:22:33 +00:00
cavazzon 31b6ad65d4 Subroutine PW/error.f90 moved to flib/ directory, 
and linked by all codes.
Now in case of severe error, errore writes its message also to the file 'CRASH'
that is closed before aborting, this to avoid information loss in those
systems that do not flush open streams, when the code is stopped through
a call to MPI_ABORT


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@750 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-27 23:54:17 +00:00
ballabio 39de03c63f cleanup in Makefiles 
changed name of PWNC/pw.x to PWNC/pwnc.x [Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@729 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-16 14:47:58 +00:00
giannozz 9254bf4340 More postprocessing is working at Gamma point. 
A few ifort8 compilation glitches fixed. Manual updated.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@717 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-12 18:38:54 +00:00
giannozz 7868b0a4ab - Missing object in pwtools/Makefile 
- yet another call to init_pool removed
- Changelog and BUGS updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@704 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-08 14:00:22 +00:00
cavazzon 744fb1cbb2 - neb basic routines moved to Modules, to be shared among codes 
- basic cell and ionic variables moved frpm pwcom to
  cell_base and ions_base .
  cell_base modules and ions_base modules should be initialized
  through the use of cell_base_init and ions_base_init, this after
  having read the namelists and the cards .
  IN THE FUTURE NONE OF THE VARIABLES IN THE BASIC MODULES SHOULD
  BE SET IN THE MAIN CODES, BUT THROUGH A CALL TO SOME INIT
  FUNCTIONS CONTAINED IN THE BASIC MODULE ITSELF.
  THE IDEA IS THAT THE BASIC VARIABLES SHOULD BE USED AS
  READ-ONLY. UNFORTUNATELY IN F90 THERE IS NO POSSIBILITY
  TO SET A READ ONLY ATTRIBUTE.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@702 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-08 08:43:25 +00:00
dalcorso 5786055c9d More q points allowed nqx=500. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@692 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-03 11:38:53 +00:00
degironc 34c7972a6d documentation about default value for etot_conv_thr and forc_conv_thr 
was wrong in INPUT_PW.
more (100) energy-volume points allowed in ev.f


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@691 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-03 11:31:08 +00:00
kokalj 06db4c50f1 fixing bug for AWK test: "==" -> "=" in "if test" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@686 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-28 12:35:57 +00:00
sbraccia 726db3d420 Fixed a serious bug in the path interpolator (spotted by Nicola Bonini) 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@684 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-27 10:33:02 +00:00
giannozz 710179c08f *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@633 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-20 15:40:08 +00:00
sbraccia ac8005dc1f Yet another bug fixed in the path interpolator. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@613 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-18 13:22:07 +00:00