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170 Commits

Author SHA1 Message Date
ballabio add36784d3 revert default to dynamic linking [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1368 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-06 12:23:52 +00:00
giannozz 4dbe176397 Forgotten to update SUN => __SUN 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1363 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-29 08:32:12 +00:00
ballabio 18c2460bec cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1360 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-28 10:51:50 +00:00
giannozz 04d8df9962 compilation problem 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1359 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-28 10:49:51 +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
giannozz e16529cb75 Port to Alpha linux with compaq compiler (Axel) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1335 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-27 08:22:18 +00:00
ballabio faf6433904 added case ifc7 on linux64 [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1330 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-22 14:20:06 +00:00
ballabio 132bb69e8c added ARCH=xxx option to configure [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1293 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-15 15:11:27 +00:00
ballabio eb7a51e62b ifort 8.1 needs -lpthread to use mkl [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1287 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-15 09:21:02 +00:00
ballabio 1e46bb02a6 added mpf90, mpcc for Mac [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1286 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-15 08:02:26 +00:00
ballabio 10cf0b9f59 moved install/README.install to README.install_old [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1255 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-08 15:02:59 +00:00
ballabio 3d3434f736 shdep no longer needed, use makedeps.sh for dependencies [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1253 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-08 13:12:20 +00:00
ballabio 752a6e0a5b don't try f77 as f90, won't work anyway [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1247 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-07 09:11:57 +00:00
ballabio fe8aea1145 added support for efc (alias ifort) [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1205 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-02 12:29:49 +00:00
ballabio 9c530c68a9 small fix for Mac [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1198 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-01 10:32:08 +00:00
ballabio 9314706461 improved check for blas [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1191 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-30 12:18:03 +00:00
profeta ef60c732bb add Nmr directory 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1145 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-20 13:46:40 +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 b9aca5db58 Manual update and cleanup; added RANLIB=echo to old Make.* 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1107 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-12 09:08:38 +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 ee73ffd310 Missing file added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1068 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-14 13:25:27 +00:00
ballabio 4155347d5f added (partial) support for Cray X1 (contributed by Roberto Ansaloni) 
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1067 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-14 10:21:04 +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
giannozz 2850a01ab5 missing directories in old-style configuration 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1008 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-25 16:18:22 +00:00
giannozz 9ad26f806f Raman directory added for list of dependencies (old style) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1006 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-25 15:39:19 +00:00
ballabio b7875e856c small bug fix [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@991 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-23 14:45:08 +00:00
ballabio 3a7fa8bff6 fix for pgi compiler [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@989 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-22 14:17:09 +00:00
ballabio 85ce938f79 added support for Opteron (contributed by Davide Ceresoli) [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@984 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-21 13:05:28 +00:00
giannozz df51dc0b2a More USPP variables moving around 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@937 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-01 21:22:19 +00:00
deinzer 8ca368ff75 make raman creates now the executable ram.x in directory Raman 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@916 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-27 12:30:14 +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 51f9abf149 removed obsoleted compiler flag -DHAS_ZHEGVX [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@895 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-18 10:32:28 +00:00
giannozz 0c5845465a PP generation code added in atomic/ - still some cleanup to do 
Please do not work any longer on the old branches!!!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-14 15:33:08 +00:00
giannozz 6fb4bbb672 Updated functionals and installation mechanisms, ready for addition 
of atomic code. Doc update.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@886 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-14 12:55:23 +00:00
ballabio 54d77d1e79 now should work also if compilers have nonstandard names (on Linux) 
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@879 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-12 14:21:25 +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
ballabio d3e418a684 fixed --disable-parallel [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@852 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-04 16:18:42 +00:00
ballabio cc09da3f25 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@851 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-04 11:05:45 +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
ballabio f7784bbfbf added check for MKL 7.0 [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@814 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-23 15:54:00 +00:00
ballabio ef2937f3b0 Removed checks on sizes of types [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@813 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-22 16:04:35 +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 5b74c1aa22 Cleanup: integer conversion to real performed with "dble" everywhere 
minor things here and there


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@765 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-03 13:24:17 +00:00
ballabio 7241650dee added support for Itanium/Intel compiler [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@739 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-19 15:01:49 +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
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
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
ballabio 01c6c91f11 cleanup, added check for unresolved dependencies [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@678 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-26 14:15:10 +00:00
ballabio f0c6e88b31 Added --disable-parallel and --disable-shared flags [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@670 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-25 13:59:47 +00:00