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54 Commits

Author SHA1 Message Date
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