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44 Commits

Author SHA1 Message Date
giannozz 8d339650a3 Minor changes to installation and its documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5239 c92efa57-630b-4861-b058-cf58834340f0
 2008-10-24 12:41:05 +00:00
giannozz 0b8cbf3b75 Configure modified so that it recognizes FFTW3 and FFT libraries from ACML. 
Mostly untested. Support for external fftw v.2 removed.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5228 c92efa57-630b-4861-b058-cf58834340f0
 2008-10-18 14:40:51 +00:00
matteo.calandra 60e21ad453 Added compilation for xspectra.x 
Added dependencies of xspectra on GIPAW in make.sys.in in variable
           "MODFLAGS".
Added XSpectra dependencies in makedeps.sh
Added options and message in Makefile.

Matteo Calandra


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5009 c92efa57-630b-4861-b058-cf58834340f0
 2008-06-19 16:15:17 +00:00
degironc aa21287088 New feature, density counter-charge correction (I.Dabo+N.marzari), added. 
It allows to treat a molecular system in open boundary conditions.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4973 c92efa57-630b-4861-b058-cf58834340f0
 2008-06-11 10:47:40 +00:00
giannozz dfa8dfabb9 CP/PP interface fixed for the case of spin-polarized calculations 
with a different number of spin-up and spin down states, plus other
minor problems (courtesy of Anfdrea Ferretti). Minor updates to make.sys
and to samples. Removed obsolete file INPUT.HOWTO: not sure how obsolete
it was, but in any event that information should be put on the wiki


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4783 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-08 10:53:25 +00:00
giannozz 6b4f29e6b8 Updated TODO lits - please have a look 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4480 c92efa57-630b-4861-b058-cf58834340f0
 2007-11-26 13:52:11 +00:00
giannozz 27974b06e1 Oops... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3977 c92efa57-630b-4861-b058-cf58834340f0
 2007-06-21 12:37:33 +00:00
giannozz ac82c40ab7 configure updated (only configure.ac had been previously updated). 
LD used instead of MPIF90 in Makefiles for loading. Since LD is used
anyway in iotk, it makes sense to use it. In some cases it may be
useful to have distinct options for compiling and for loading.
Minor cleanup in some routines


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3976 c92efa57-630b-4861-b058-cf58834340f0
 2007-06-20 17:04:47 +00:00
giannozz a60c0573f4 There isn't a strong reason to try a different compiler for F77 and 
F90. In at least some cases (eg F90=g95), this may create problems.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3775 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-09 12:42:37 +00:00
giannozz b0d6a0b235 Added compilation of iotk_copy.x : it may be useful in some cases. 
LD re-introduced in make.sys (it was commented out)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3614 c92efa57-630b-4861-b058-cf58834340f0
 2006-12-18 14:31:59 +00:00
giannozz d66277e0c0 No more configure.old, update of the script for producing the release 
(which still requires way too many things to run), minor doc updates


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3505 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-03 12:09:43 +00:00
sbraccia f1b7789a5a INCLUDEFFTW environment variable was not properly used. Added the possibility to set 
PGPLOT_LIBS environment variable.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3497 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-29 23:20:12 +00:00
giannozz 0874b4a10c More minor installation cleanup 
lapack_mkl.f does not seem to be needed any longer starting from mkl v6 or so
Since earlier versions are not supported by configure anyway I removed it


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3436 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-05 21:11:19 +00:00
giannozz af76cd8021 More installation cleanup / messup : 
blas and lapack libraries are specified solely in BLAS_LIB and LAPACK_LIB,
no more in MYLIB. A Lapack library is always compiled but used only if
needed. Problem with conflicting essl/lapack on cineca sp5 solved (i hope)
Re-run configure before complaining that nothing works !


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3435 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-05 18:00:50 +00:00
giannozz bd24b32d6f Installation cleanup (maybe) : the blas libraries are always compiled, 
loaded only when nothing else is found using BLAS_LIBS


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3434 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-05 01:19:44 +00:00
giannozz 2f0d3e7008 More minor tweaking: obsolete or useless variables removed, 
call to oslevel on aix commented (shouldn't be useful anyway)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3411 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-21 20:07:55 +00:00
giannozz 5d0678797a Several unused variables removed from configure and make.sys 
configure should automatically recognize if "memstat" will work


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3404 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-20 12:26:19 +00:00
giannozz fb5318a4e7 Fixes for Mac OSX and XLF (courtesy of Pascal Thibaudeau) 
Documentation updates


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3386 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-13 16:41:56 +00:00
giannozz 65988cde08 Minor changes related to Mac OS-X support - hopefully no more need to 
locate malloc.h and to define __MAC


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3379 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-12 16:17:24 +00:00
giannozz 01140a43b9 Misc installation changes: 
- configure updated for mkl v. 8.1
- added some explanation of the meaning of all variables to the
  template make.sys.in
- configure.old and related documentation removed;
  a short section in README.install explains what to do
- the (obsolete) case of ifc v.6 and earlier extracted from
  configure and configure.old and confined in a single script
  (ifcmods.sh)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3280 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-24 21:15:20 +00:00
silviu 663e53736a Added search path for modules in directory CPV. [silviu] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2492 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-18 16:18:44 +00:00
ballabio 670f4b64d5 now configure checks separately for serial and parallel compilers [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2258 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-05 18:11:25 +00:00
ballabio 235d96d71e separated LDFLAGS and LIBS [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2247 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-29 13:17:39 +00:00
giannozz e0d3021cc5 Updated Makefile with better dependencies (AK) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2089 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-03 17:00:07 +00:00
ballabio 2520086cc8 splitted LIBS into BLAS_LIBS, LAPACK_LIBS, FFT_LIBS etc. 
everybody please try reconfiguring and check if I broke anything
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1925 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-31 14:23:38 +00:00
cavazzon 0219a46b4c - CP clean-ups: eigr, ei1, ei2, ei3, eigrb, ... arrays 
now have the same layout (equal to the layout they have in PW)
- iotk files in Modules have been removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1801 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-14 21:08:53 +00:00
ballabio 5c4c8b9d26 more cleanup 
problems with f90flags_noopt fixed
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1715 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-16 12:20:24 +00:00
ballabio 37be000572 cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1714 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-16 11:45:27 +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 ee366d19b7 cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1689 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-08 16:57:25 +00:00
ballabio f1e9a608f1 fixed conflict with make flags [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1528 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-21 17:54:07 +00:00
ballabio eb58674bd9 Sun compiler wants -M instead of -I to look for modules [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1523 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-21 15:47:43 +00:00
ballabio 2b8623bf74 added F90FLAGS_NOOPT flag (asked by Carlo C.) [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1476 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-24 17:34:47 +00:00
ballabio 7764af2bf2 added autoconf check for make [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1429 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-04 15:32:37 +00:00
ballabio da6c1952bc bugfix for configure on AIX [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1142 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-20 13:15:35 +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 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
ballabio 609d1f0ae2 fixed problem with IFLAGS [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@711 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-11 12:04:49 +00:00
ballabio 5c05d7f917 removed TOPDIR from make.sys, using .. instead [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@611 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-18 10:35:30 +00:00
ballabio f76e5c92a1 using LIBDIRS to search for libraries [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@582 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-11 10:50:03 +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
ballabio 9934afacc6 added -I. to $INCLUDE to prevent possible conflicts [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@494 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-20 10:09:04 +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 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