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107 Commits

Author SHA1 Message Date
giannozz 4d8e648eea No dependency of atomic upon PW 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2360 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-25 13:28:51 +00:00
dalcorso 73e80e9197 make very_clean deletes also configure.msg 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2328 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-21 15:14:11 +00:00
kokalj c429b93857 target tar-gui didn't work, bacause the ";" was missing after "fi" statement 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2325 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-21 11:19:30 +00:00
giannozz e069328cc9 Miscellaneous small fixes and additions 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2318 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-20 14:01:39 +00:00
dalcorso 92dd334b81 A file was missing in the tar file. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2278 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-10 07:58:42 +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
cavazzon 89fc5481fc - CP docs revised 
- CP postprocessing ( cppp.x ) now properly read restart.xml and
  trajectory files to produce xcrysden files ( .xsf .axsf )


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2235 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-26 15:56:23 +00:00
cavazzon 41c665b82b - Executable fpmd.x no more built, new calculation "fpmd" added, to 
execute cp.x with fpmd flavour
 - stress for LSD calculation fixed ( but more test required )


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2190 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-18 23:49:24 +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
cavazzon b5fa8ee14b - cell_base, added support for cell input units, ex: CELL_PARAMETERS (angstrom) 
- core charge, same module between CPV and FPMD
- Makefile: added dependency between "mods" and "libiotk"
- Makefile: fix for dependencies in PH and Gamma when __NEWPUNCH is defined


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1995 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-04 10:34:44 +00:00
giannozz 3785c10878 "make log" produces a ChangeLog file: bug fixed, html format added 
(Axel Kohlmeyer)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1965 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-20 12:33:53 +00:00
giannozz 1045299ff0 Makefiles updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1929 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-02 20:06:41 +00:00
sbraccia 653d91bf20 iotk directory was not added to the archive. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1813 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-18 21:08:44 +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
sbraccia ddb2067a1e Conjugate-gradient: added a routine for gamma-only calculations. collinear and noncollinear routines unified. 
Davidson: minor improvements of the davidson algorithm. collinear and noncollinear routines unified.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1769 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-30 14:37:55 +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
degironc b9b137ef4b minor fix for "make veryclean" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1620 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-07 15:35:37 +00:00
cavazzon a0b0d1594c - fixed a bug in make clean ( a "\" was missed ) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1561 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-15 11:05:58 +00:00
ballabio 1a88ccf424 fixed problem when $(MAKE) wasn't defined [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1556 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-14 11:32:21 +00:00
sbraccia 650a0b5537 Make veryclean corrected. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1548 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-07 16:03:29 +00:00
dalcorso dadadae120 Merging of PWNC and PW. pw.x should now work for collinear, 
noncolinear and spin-orbit cases. pwnc.x is no more needed and the
directory PWNC and all its files will be removed.
Step one: added to PW the noncolinear routines that have not been
merged, changes on all the Makefiles.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1537 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-05 16:26:09 +00:00
ballabio 92f53354d0 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1526 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-21 16:55:34 +00:00
ballabio 8889414f46 toplevel Makefile must include make.sys otherwise $(MAKE) may not be 
defined [Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1525 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-21 16:54:03 +00:00
cavazzon 89ab8f3e55 - FPMD files added to CPV directory 
- FPMD directory is no more needed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1479 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-25 14:51:47 +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
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 f844069be0 Makefiles use now $(MAKE) and $(MFLAGS) as proposed by Axel - should allow 
for the use of GNU make in system having broken makefile - please test
Added path for mkl 7.0.1


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1427 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-04 15:02:30 +00:00
sbraccia b8d603f2c9 oops ... C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1385 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-18 14:34:11 +00:00
sbraccia a92d13a486 Fix contributed by Axel. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1384 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-18 14:33:18 +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 da9007805a "make tar" was not saving atomic_doc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1332 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-23 12:24:03 +00:00
ballabio fc3e0e195a fixed "make clean" [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1280 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-14 12:55:07 +00:00
ballabio 3342f483a9 changed name par2.x to fpmd.x [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1244 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-06 15:52:02 +00:00
ballabio c1790428d9 make (very)clean must not remove bin/ [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1224 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-03 10:57:12 +00:00
ballabio af71886bb8 oops... [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1218 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-02 17:08:51 +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 2122107b07 "make"makes linkns as well 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1201 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-01 17:56:56 +00:00
sbraccia 013883040f Some version of make does not appreciate comments on a command line. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1184 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-27 08:51:51 +00:00
profeta fa018b1576 Add efg.x in make links 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1143 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-20 13:43:04 +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
ballabio c86e38170e added postprocessor for FPMD 
converts to XSF, GRD and PDB format [Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1101 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-29 14:03:41 +00:00
dalcorso f33db471a1 Added ld1.x to the list of executables in bin. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1056 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-09 15:52:24 +00:00
ballabio 34f3a80c40 small fixes/cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@947 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-10 14:58:51 +00:00
degironc 1e8641955f PH: cleanup of cgsolve_all in order to reduce memory use. 
zstar, epsilon and dynamical matrices written with
    8 digits only (it should not make any significant difference
    and it should be easier to spot differences in dynmat files
    if 0.123456789E-10 is treated as zero)
    symmetrization is applied already to drho (not anymore to dvscf)
                                              (SdG)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@930 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-31 16:19:23 +00:00
ballabio 3f55c46bab *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@917 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-27 13:36:28 +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 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 b5c4f59ff0 added missing PP programs to "make links" [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@820 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-26 09:44:11 +00:00