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301 Commits

Author SHA1 Message Date
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
degironc 3deee25b0d 2 Apr 2004 A new (experimental) feature is added to LDA+U method. 
The +U part of the functional can be built using
              for the projection on localized orbitals some simple
              Wannier functions generated by the post-processing
              code poormanwannier.f90 (pmw.x) from the LDA band
              structure. (SdG)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@764 c92efa57-630b-4861-b058-cf58834340f0
 2004-04-02 16:05:17 +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 ebb2da3665 added link to PWNC/pw.x [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@685 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-27 15:03:17 +00:00
ballabio 1a1771fd43 directory for cp.x is called CPV, not CP [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@655 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-24 10:48:40 +00:00
giannozz f722945328 uffa... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@653 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-24 10:19:54 +00:00
giannozz d52a7aa7eb Makefile goes bananas (again) if some directories are missing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@652 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-24 09:48:24 +00:00
kokalj 626707d4ed adapting to tkpwscf --> pwgui change 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@631 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-20 15:21:16 +00:00
kokalj f982fa31a4 1. adding tar-gui target 
2. veryclean target: cleaning also the GUI


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@628 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-19 20:10:15 +00:00
giannozz 9fd9192a92 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@623 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-19 13:01:41 +00:00
sbraccia a65dd08da7 oops ... now it works 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@570 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-06 12:02:47 +00:00
sbraccia cef94b54cf Added a tool to generate a new path (what is actually generated is the restart file) starting from an old one. The new path is obtained through interpolation (cubic splines). The new path can be discretized with a different number of images (this is its main pourpose), images are equispaced and the interpolation can be also performed on a subsection of the old path. A self explanatory shell script is also included: it permits an easier manipulation of the input file. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@569 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-06 11:59:40 +00:00
giannozz 6db3754d2e More minor corrections 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@557 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-03 14:55:17 +00:00
sbraccia a763e499d1 make tar was not working. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@556 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-03 14:12:23 +00:00
giannozz 5c6bba2639 Workaround in PW/h_psi.f90 for ifc v.8 (works, only pwcond doesn't) 
Manual updated, example6/run_example modified to prevent SP4 weirdness
Empty workspace module removed. Misc cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@538 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-28 18:14:17 +00:00
sbraccia 9073d465fc Cleanup (all => pwall and all_ => all). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@523 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-26 13:56:17 +00:00
ballabio 0a4a78e1f8 removed example*/results from tar [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@497 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-21 13:32:13 +00:00
sbraccia 8888f18b56 NEB files removed. Now they are contained in PW. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@459 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-17 15:21:25 +00:00
giannozz 7c4f3cf840 Documentation updated to reflect merge of Gamma and k-point versions 
variable filpun removed everywhere


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@454 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-11 11:10:03 +00:00
sbraccia 7649da5ee6 NEB at gamma (NEB/pwgneb.x) is now available. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@442 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-04 09:51:26 +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 4cf261a909 small cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@426 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 16:09:25 +00:00
ballabio fde53df610 added missing files to "make tar" [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@424 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 14:37:26 +00:00
ballabio d97c4cf175 fixed "make veryclean" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@422 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 11:49:12 +00:00
ballabio 456e732ad1 added "all_" target for compiling really everything, useful for testing 
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@416 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 10:44:34 +00:00
ballabio 3c7e4111d2 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@412 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-20 17:36:20 +00:00
ballabio 78d8eb8bcd NEB/make.dep no longer needed [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@411 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-20 17:05:24 +00:00
ballabio 43a28dcaac fixed bug in "make tar" [Gerardo] 
CVS----------------------------------------------------------------------


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@409 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-20 16:55:51 +00:00
sbraccia d00c75d10c Reference to Makefile.neb removed. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@408 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-20 16:20:38 +00:00
ballabio 946c662510 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@407 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-20 13:28:10 +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
sbraccia 17356543fc A link was not created in bin/ for pwneb.x 
Fixed.  C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@402 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-18 12:20:59 +00:00
sbraccia 192a2f2930 Added support for neb. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@401 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-18 10:04:48 +00:00
ballabio 6eaa5ee520 remove config.log, config.status when "make veryclean" [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@393 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-13 14:18:33 +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
ballabio baa6cf6e0b modified "make tar" so that CVS directories are left out [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@391 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-13 11:40:18 +00:00
degironc 9c38e39f43 16 Oct 2003 US effective charges now available in the phonon code. 
Contributed by Gernot Deinzer


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@333 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-16 14:39:25 +00:00
cavazzon 1d34b5c0a8 non collinear spin version of PW, 
contributed by Adriano Mosca Conte,
added to the repository.
The non collinear code has required
a new module "wavefunctions" containing
"psic" and "evc", that no longer belong
to pwcom.

use: cvs update -d

there's a new example (example13), that is not
yet complete, I'm waiting for the appropriate
pseudopotential from Adriano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@322 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-03 14:01:11 +00:00
dalcorso 7ef3661f8b Modified files for complex band structure and conductance calculation. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@318 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-24 09:59:22 +00:00
giannozz d0706224d4 Version number centralized in Modules/version.f90, updated to 1.3.0 
Auxiliary programs in pwtools/: equation of state (ev.x),
distances/angles (dist.x), k-point generation (kpoints.x).
D3 fixes (maybe). Misc cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@291 c92efa57-630b-4861-b058-cf58834340f0
 2003-08-29 17:15:25 +00:00
cavazzon 98c2527cd7 Check for the presence of bin directory 
in order to avoid error messages


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@269 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-22 09:12:50 +00:00
giannozz 545a48b5d2 Fixed recently introduced memory leak, some cleanup, 
removed useless "include mpif.h"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@266 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-21 13:35:53 +00:00
giannozz a8bbb6a06a PW/startup.f90: longer character variable np needed 
Band extraction moved out of PP/pp.x, into PP/bands.x
Band plotting program (PP/plotband.f90) added
Misc corrections


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@244 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-20 15:30:55 +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
giannozz 74b714b4e4 memory estimator should work for parallel machines as well 
updates to manual


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@221 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-29 16:08:29 +00:00
dalcorso 139c026205 Il tar include anche i .h della clib. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@140 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-03 14:31:56 +00:00
dalcorso cdd4b455c3 Modificate le istruzioni del tar per includere i .f e i .c. (ADC) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@84 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-19 17:08:21 +00:00
giannozz 6f411ee88e Compilation error fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@69 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-14 08:15:41 +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
giannozz b6cf1080ed ancora piccole correzioni 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@46 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-02 18:13:10 +00:00
giannozz ea67299117 CP + UPF bug fixed, examples updated, name cpv changed to cp, etc etc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@45 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-02 17:52:18 +00:00
giannozz d6ba3a9877 ancora makefiles... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@40 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-29 14:32:18 +00:00
degironc 7377c5877f last (but not least) minute changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@37 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-29 12:33:16 +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 127cd0e6a4 Misc. changes to installation files 
small change in input.f90 to allow use of debugger
Do not (yet) use UPF format to write PPs in restart file:
other types of PP will not work
Example added, example documentation and PP in UPF format updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@19 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-24 18:28:58 +00:00
giannozz 9ff317d9f7 Ancora piccoli problemi con i Makefiles 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@17 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-23 18:01:27 +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