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148 Commits

Author SHA1 Message Date
cavazzon f4149900dd - library update, with workaround for alpha compiler 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1711 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-15 11:10:20 +00:00
cavazzon cfc3aa9fcc - lighter and more robust iotk modules 
- new pw_export


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1588 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-28 16:24:33 +00:00
cavazzon 29bbf5c9fb - iotk types for sgi ALTIX ( __LINUX64 __INTEL ) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1565 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-16 20:36:38 +00:00
cavazzon aa366fe2a3 - a more conservative type definition for iotk subroutine, 
ok for: G95, ifort, pgi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1564 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-16 15:25:48 +00:00
cavazzon 1733abe068 - more CP90/FPMD merging: fft high level driver, iosys, exchange-correlation 
- some subroutine shortened and simplyfied to make compilation easy


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1559 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-15 10:53:46 +00:00
sbraccia 93939d68ab The case LAM && LINUX64 must also be considered. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1530 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-21 18:20:39 +00:00
giannozz 661fe0f9c9 MPI_REAL8 was redefined in all cases on Linux. It should be redefined 
only if __LAM is defined.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1529 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-21 18:00:09 +00:00
cavazzon 4d205dc09b - updated dependencies and Makefiles 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1475 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-24 16:13:26 +00:00
cavazzon e3ba87e663 - imported iotk version 3.1 
- pw_export updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1474 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-24 14:48:34 +00:00
sbraccia 8e09ef80ca Added definitions for lahey compiler. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1473 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-24 13:45:54 +00:00
cavazzon 5246e75ab6 - small cleanup in FPMD 
- added XML-like library module (iotk_module version 2.4) written by Giovanni Bussi
- added pw_export PP utility to convert restart/punch file to portable XML format
  still experimental, to compile it: make export (for the time being is not
  included among the "all", make all does not compile it)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1383 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-15 17:25:56 +00:00
giannozz e6421f0da1 SUN => __SUN 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1357 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-28 10:07:54 +00:00
giannozz 4f68d24040 more patches from Axel Kohlmeyer - see ChangeLog for complete list 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1347 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-27 15:05:32 +00:00
sbraccia cb7167aa3a Fixed a couple of bugs and added missing definitions for unix-ALPHA. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1182 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-27 08:26:57 +00:00
giannozz ce074a809e Mac OS-X fix for flush (courtesy of Pascal Thibadeau) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1127 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-18 18:30:45 +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
giannozz 11ae746373 Missing variable in parallel + doc update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1022 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-29 08:12:47 +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 8cb2f5edb0 Machine-dependent definitions are 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@1007 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-25 15:50:43 +00:00
giannozz 40b3cf37d8 T3E again 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1004 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-25 15:32:39 +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 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
ballabio 70415b5b49 workaround for problem with MPI on the Linux cluster at Cineca 
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@915 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-26 15:10:22 +00:00
giannozz 04fc1b9d21 DIRECT_IO_FACTOR for intel compiler reverted to 8, compiler option used 
instead. Lowdin charges are printed for each spin component (PG)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@842 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-30 14:26:52 +00:00
cavazzon bb7067b3bb fix: DIRECT_IO_FACTOR properly set for linux / intel compiler 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@821 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-26 10:53:11 +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 0ffbe520a7 Singular Value Decomposition used in extrapolate_wfc: 
avoids numerical instabilities (Paolo Cazzato)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@580 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-10 14:54:54 +00:00
giannozz 926208f903 Support for HP 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@563 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-05 17:23:13 +00:00
giannozz 1286ba43d1 Documentation updated, some changes to output in dynamics and in summary 
as requested by Tone - examples updated with the exception of example12
(please verify if they are ok). Version number updated to 2.0 .
configure => configure.old, configure.new => configure


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@553 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-03 12:08:55 +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 9c66ff989f machine.h: #define ZHETRD ZHETRD confuses pgi compiler 
Once again: case of local potentials only (H) fixed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@501 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-21 17:19:30 +00:00
sbraccia 28520ee313 Sorry, erroneous commit. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@458 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-17 15:12:01 +00:00
sbraccia 8465dbcde9 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@457 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-17 15:07:52 +00:00
giannozz e212a3e854 Wrong coordinates written if atomic_positions='crystal' 
Errors in makefiles for cygwin and hp
Various compilation problems for t3e, alpha


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@313 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-17 08:36:08 +00:00
giannozz 4698704b6c Cleanup: latgen, punch_band (algorithm for band tracing improved) 
Minor changes to bp_c_phase to avoid compiler warnings
Options for LAM MPI added (as suggested by Cangiani)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@260 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-09 09:06:23 +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 3a086b820c Installation cleanup; fftw are compiled by default 
All Makefiles updated for addition of Berry phase code
iargc, getenv, getarg preprocessed
Missing Blas/Lapack sources for pw added


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@228 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-12 07:43:14 +00:00
cavazzon 7cae313744 - lapack double to single precision subs renaming for T3E 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@110 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-03 11:49:54 +00:00
giannozz 5542a00340 Misc. installation and doc fixes 
T3D, T3E, __CRAY => __T3E  ; PC => __LINUX


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@99 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-27 13:59:04 +00:00
giannozz 9401532be0 Installation with Intel compiler merged: pc_ifc should install all codes 
PC => __INTEL , MKL => __MKL


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@96 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-26 21:25:31 +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 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 92b9450601 Makefiles and Make.sys files changed, 
now everywhere the linker is "LD" and the linker flags are "LDFLAGS"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@76 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-14 23:36:46 +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
giannozz b6cab8a97a Sun, intel+linux+CP, misc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@58 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-10 14:44:51 +00:00
cavazzon 7aeee66c55 - more comments, docs and examples 
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@48 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-03 08:32:06 +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