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47 Commits

Author SHA1 Message Date
cavazzon 1def6582dd - cpflush substituted everywhere with flush_unit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1972 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-22 08:29:25 +00:00
giannozz d450333ead Various fixes for Mac by AK 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1797 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-13 13:36:49 +00:00
ballabio f3a972dc49 now also clib has a make.depend [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1723 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-18 11:24:02 +00:00
ballabio 765729b8b3 merged make.sys and make.rules together 
there was no reason they should be two different files
everybody must rerun configure
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1690 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-08 18:44:10 +00:00
ballabio 05c09e6b2e *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1439 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-11 14:10:58 +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
giannozz f17501572d Support for mac-osx added (contributed by Pascal Thibaudeau) 
Extensive documentation update and reshuffling : pwdocs and cpdocs merged
into Doc


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1104 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-09 16:35:51 +00:00
sbraccia e6ba27616a *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1013 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-25 17:28:48 +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
sbraccia e2f9ed9dc0 NEB: stdout (which is redirected on file) is always flushed. 
The flush() is preprocessed (on AIX it is called flush_).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@998 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-25 12:06:53 +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
ballabio eb22926786 added support for g95 
several small fixes to get it to compile [Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@859 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-06 13:06:16 +00:00
cavazzon 9b67f06d87 - date_and_tim moved to flib and used by all code, 
- cleanup in clib
- tictac substituted by start_clock/stop_clock
- other cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@751 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-28 21:36:28 +00:00
cavazzon d15696e8a0 Porting of NEB to CP 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@712 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-11 17:03:51 +00:00
giannozz 88f90f0851 Support for SGI Altix (Martin Hilgeman) - see cpdocs/ChangeLog 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@681 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-26 16:26:48 +00:00
giannozz b0fb00f5c8 Oops, first newly introduced bug (phonon+pools again) fixed... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@671 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-25 14:13:49 +00:00
giannozz 0cee77cee0 More last-minute fixes... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@629 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-20 09:56:53 +00:00
cavazzon 962296d977 deallocation statements added to CPV 
for neb like dynamics


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@601 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-16 09:53:00 +00:00
sbraccia ae61b66ca2 Againg a bug in c_mkdir (a string terminator was missing). 
This should be the final fix.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@448 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-10 13:53:29 +00:00
sbraccia 9bde3085bb Several bugs fixed in neb (CI_scheme = 'manual') and in the way c_mkdir was called. 
Cleanup of bfgs_module.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@445 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-06 10:32:04 +00:00
ballabio ff247c327d Cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@439 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-02 15:47:00 +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
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
sbraccia 328cc81a47 c_mkdir.c modified to be "underscore independent" 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@370 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-05 16:32:09 +00:00
sbraccia 83c269e706 Added a wrapper to the libc function mkdir() (clib/c_mkdir.c) 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@369 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-05 15:56:03 +00:00
giannozz 68d5d51797 changes for HP PA-Risc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@324 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-03 17:30:09 +00:00
giannozz 50721c74a0 more Nec fixes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@303 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-08 08:01:14 +00:00
cavazzon 534f1a5db5 FPMD berry_phase and polarizability made shareable by other codes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@262 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-10 16:59:11 +00:00
giannozz 6dc987f2fe Yet another line continuation problem in bp_c_phase.f90 (with ifc) 
DEC __QSW TRU64 => __ALPHA for Alpha machines (with OSF/Tru64 or
whatever it is called now: any Alpha Linux around?)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@232 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-12 11:23:17 +00:00
giannozz 5772acd872 Some cleanup in ggen, __OLD_GGEN stuff removed, 
same code (almost) for PW and Gamma versions
version number updated,  manual updated
Lahey installation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@203 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-05 16:10:51 +00:00
cavazzon 07c97593b8 - cleanup 
- serial code sticks enabled with fftw to (then we should check when
  it is worth to use them, in most cases seems convenient)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@197 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-01 22:47:53 +00:00
cavazzon 4831aaabac FPMD: 
cleaning + removing of redundant files ( now in Modules )
  now FPMD rely entirely on Module/fft_scalar and Module/fft_base

CPV:
  fft drivers, in the parallel case, now rely entirely on fft_scalar
  CPV depends on FFTW only through fft_scalar which in turn calls
  the wrappers contained in clib/fft_sticks, in other words CPV and
  FPMD are now completely isolated from FFTW primitives.

PW:
  clocks.f90  moved to Modules
  scnds.f90   moved to flib

  When __AIX is defined PW now uses Module/fft_scalar drivers too.
  For testing and debugging, usage of fft_scalar or
  cft_sp drivers can be selected, for the time being, defining or undefining the
  __FFT_MODULE_DRV macro in the cft3.f90 and cft3s.f90 files.

  fft_scatter has been moved to Module/fft_base, file PW/fft_scatter.f90
  is still there for testing and debugging


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@170 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-20 22:22:26 +00:00
cavazzon a382fc8065 All CPV and FPMD FFTW drivers moved to Modules/fft_scalars.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@169 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-19 16:39:25 +00:00
cavazzon 908a82d32e modified for compatibility with other codes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@158 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-17 22:10:24 +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
cavazzon 0d8fb8b997 CPP macro ORIGIN and SGI changed to __ORIGIN and __SGI 
Make.origin now works for all codes, Make.cp.origin removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@95 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-25 22:45:04 +00:00
cavazzon d16e2e87f7 - AIX changed in __AIX 
- Machine file Make.ibmsp now is common to all codes,
  Make.cp.ibmsp removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@90 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-23 11:34:24 +00:00
cavazzon 036f258502 cclock patched for real time 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@87 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-21 15:50:15 +00:00
cavazzon 4455df25ab fpmd.h merged with machine.h and eliminated 
use of machine.h extended to CPV in place of compiler macro
 other minor changes


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@79 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-16 15:16:33 +00:00
cavazzon e15471940a RANLIB removed, ar -> $(AR) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@78 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-16 09:41:45 +00:00
giannozz 312e17a71f FFTW, __FFTWDRV, __FFTW => __FFTW, piu' altre piccole modifiche 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@77 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-15 18:03:15 +00:00
cavazzon 6485045722 1) directory flib now contains only commons general pourpose subroutines, 
all FPMD related subs moved back to FPMD directory.
2) All Make.fpmd... merged with Make.cp... and removed.
3) "use parameter .."  added to all cft_3 subroutines .
4) hpsort.f90 erf.f90 simpson.f90 moved to flib .

everything seem to compile fine,
at least on IBM
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@67 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-13 23:10:25 +00:00
cavazzon aa8d833a4f - new common module "cell_base.f90" containing basic 
types and subroutines related to the simulation cell

carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@63 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-11 23:19:35 +00:00
giannozz e522b5ee66 Support for nec sx6 (PW) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@61 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-11 21:31:06 +00:00
cavazzon 6c205ec03a - variable gamma_only added to restart file 
- Make.fpmd.lnx.pgi compatible with cpv
- fix for PW/scnds.f90 with PGI compiler
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@27 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-27 23:07:52 +00:00
giannozz 99d3a31e2e Makefiles modified to work if some directory is missing 
INSTALL file added, pwdocs/INSTALL.obsolete obsoleted,
README worth reading, misc. cleaning


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@20 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-25 18:05:41 +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