giannozz
9254bf4340
More postprocessing is working at Gamma point.
...
A few ifort8 compilation glitches fixed. Manual updated.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@717 c92efa57-630b-4861-b058-cf58834340f0
2004-03-12 18:38:54 +00:00
giannozz
7868b0a4ab
- Missing object in pwtools/Makefile
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- yet another call to init_pool removed
- Changelog and BUGS updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@704 c92efa57-630b-4861-b058-cf58834340f0
2004-03-08 14:00:22 +00:00
cavazzon
744fb1cbb2
- neb basic routines moved to Modules, to be shared among codes
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- basic cell and ionic variables moved frpm pwcom to
cell_base and ions_base .
cell_base modules and ions_base modules should be initialized
through the use of cell_base_init and ions_base_init, this after
having read the namelists and the cards .
IN THE FUTURE NONE OF THE VARIABLES IN THE BASIC MODULES SHOULD
BE SET IN THE MAIN CODES, BUT THROUGH A CALL TO SOME INIT
FUNCTIONS CONTAINED IN THE BASIC MODULE ITSELF.
THE IDEA IS THAT THE BASIC VARIABLES SHOULD BE USED AS
READ-ONLY. UNFORTUNATELY IN F90 THERE IS NO POSSIBILITY
TO SET A READ ONLY ATTRIBUTE.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@702 c92efa57-630b-4861-b058-cf58834340f0
2004-03-08 08:43:25 +00:00
dalcorso
5786055c9d
More q points allowed nqx=500.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@692 c92efa57-630b-4861-b058-cf58834340f0
2004-03-03 11:38:53 +00:00
degironc
34c7972a6d
documentation about default value for etot_conv_thr and forc_conv_thr
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was wrong in INPUT_PW.
more (100) energy-volume points allowed in ev.f
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@691 c92efa57-630b-4861-b058-cf58834340f0
2004-03-03 11:31:08 +00:00
kokalj
06db4c50f1
fixing bug for AWK test: "==" -> "=" in "if test"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@686 c92efa57-630b-4861-b058-cf58834340f0
2004-02-28 12:35:57 +00:00
sbraccia
726db3d420
Fixed a serious bug in the path interpolator (spotted by Nicola Bonini)
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@684 c92efa57-630b-4861-b058-cf58834340f0
2004-02-27 10:33:02 +00:00
giannozz
710179c08f
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@633 c92efa57-630b-4861-b058-cf58834340f0
2004-02-20 15:40:08 +00:00
sbraccia
ac8005dc1f
Yet another bug fixed in the path interpolator.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@613 c92efa57-630b-4861-b058-cf58834340f0
2004-02-18 13:22:07 +00:00
giannozz
998447acc8
check_constrain weirdness fixed - maybe
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Misc documentation updates
F77 syntax for dist.f
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@607 c92efa57-630b-4861-b058-cf58834340f0
2004-02-17 09:44:28 +00:00
sbraccia
58b745aa18
Fixed a bug in the path interpolator script (path_int.sh).
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@604 c92efa57-630b-4861-b058-cf58834340f0
2004-02-16 17:02:25 +00:00
kokalj
109536034d
Fixing small bug for A,B,C,COSAB,COSAC,COSBC.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@597 c92efa57-630b-4861-b058-cf58834340f0
2004-02-14 06:21:19 +00:00
kokalj
de5ada5f82
Updated pwo2xsf utility, fully up-to-date with PW2.0.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@593 c92efa57-630b-4861-b058-cf58834340f0
2004-02-13 13:20:40 +00:00
kokalj
e9ca78e806
Updated pwi2xsf utility, fully up-to-date with PW2.0.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@592 c92efa57-630b-4861-b058-cf58834340f0
2004-02-13 13:20:19 +00:00
kokalj
7263de43b8
Adapting Makefile to fit the updated pwi2xsf.x (PW-input to XSF conversion) utility.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@591 c92efa57-630b-4861-b058-cf58834340f0
2004-02-13 13:18:37 +00:00
sbraccia
918f6b1cab
Fixed a couple of bugs in the path interpolator tool. Manual updated.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@578 c92efa57-630b-4861-b058-cf58834340f0
2004-02-09 14:25:15 +00:00
giannozz
43390bc38e
compilation problem
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@575 c92efa57-630b-4861-b058-cf58834340f0
2004-02-09 11:09:59 +00:00
sbraccia
5cf4cc06c9
Fixed a small bug in the shell script.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@573 c92efa57-630b-4861-b058-cf58834340f0
2004-02-06 18:29:11 +00:00
ballabio
686b51a310
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@572 c92efa57-630b-4861-b058-cf58834340f0
2004-02-06 13:36:40 +00:00
sbraccia
054ed72f86
again a problem in the Makefile
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@571 c92efa57-630b-4861-b058-cf58834340f0
2004-02-06 12:06:17 +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.
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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
8867d0c47e
Makefiles updated after last changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@542 c92efa57-630b-4861-b058-cf58834340f0
2004-01-30 10:08:32 +00:00
giannozz
0b1a5c9fd8
Extensive module cleanup: DP moved from wrong place (parameters) to the
...
correct place (kinds); module "varie" replaced by "control_flags" (not
yet in pwcom, though) - many many files changed.
64-bit cpus (Opteron, maybe Itanium) should now work if __LINUX64 is defined
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@513 c92efa57-630b-4861-b058-cf58834340f0
2004-01-23 15:08:03 +00:00
ballabio
ff247c327d
Cleanup [Gerardo]
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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
6175158dd0
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@421 c92efa57-630b-4861-b058-cf58834340f0
2003-11-21 11:46:37 +00:00
cavazzon
9ce7263953
- bug (alpha compiler) reported by Sergey has been fixed
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- module filnam in pwcom moved to io_files module
- module units in pwcom moved to io_file
From now on, all file names and their unit and attributes (i.e. reclen)
should be defined in Modules/io_files.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@382 c92efa57-630b-4861-b058-cf58834340f0
2003-11-09 18:30:08 +00:00
giannozz
954c309df9
Makefile tweaking for sp3 with old compiler
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@332 c92efa57-630b-4861-b058-cf58834340f0
2003-10-15 14:34:37 +00:00
giannozz
9e3fedec2c
phonon: added comments to remind why dbecsum is summed
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over processors; various calls to setv removed
Second occurrence of wsinit and wsweight removed
Unit number cleanup (solves problem with conflicting units)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@329 c92efa57-630b-4861-b058-cf58834340f0
2003-10-15 11:40:07 +00:00
giannozz
ce8515b1be
many calls to "setv" replaced by f90 assignements
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@314 c92efa57-630b-4861-b058-cf58834340f0
2003-09-17 21:50:03 +00:00
degironc
fd581f22c5
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@301 c92efa57-630b-4861-b058-cf58834340f0
2003-09-04 15:22:04 +00:00
giannozz
b13d6feaf1
Minor details
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@294 c92efa57-630b-4861-b058-cf58834340f0
2003-09-01 17:06:02 +00:00
giannozz
5e3397521b
Example outputs updated. Manual updated.
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Added scripts from Tone, Makefile for cygwin.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@292 c92efa57-630b-4861-b058-cf58834340f0
2003-09-01 11:06:48 +00:00
giannozz
d0706224d4
Version number centralized in Modules/version.f90, updated to 1.3.0
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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
giannozz
7c657dc0ff
punch_band.f90 works in parallel. Misc cleanup. "aceived" => "achieved"
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nelec, nelup, neldw may be real (PW only: CP, FPMD to be verified)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@284 c92efa57-630b-4861-b058-cf58834340f0
2003-08-20 16:16:26 +00:00
giannozz
545a48b5d2
Fixed recently introduced memory leak, some cleanup,
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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
590c88f3af
Added yet another small utility program, more cleanup of unused routines
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@264 c92efa57-630b-4861-b058-cf58834340f0
2003-07-11 16:47:55 +00:00
cavazzon
de9a865b6c
subroutine latgen and volume moved to flib
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and used by all codes,
as common latgen it has been used the one contained in CPV,
sice this version solve some problems related to left-handed cell
new common module ions_base with ionic basic variables
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@247 c92efa57-630b-4861-b058-cf58834340f0
2003-06-25 12:43:25 +00:00
giannozz
dc72f0a224
More files names dimensioned to 80, pwtools/Makefile fixed
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Examples updated, new example for band structure calculation added
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@246 c92efa57-630b-4861-b058-cf58834340f0
2003-06-25 09:12:45 +00:00
cavazzon
236a0a42f3
tools fft linked to the module fft_scalar.f90
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@193 c92efa57-630b-4861-b058-cf58834340f0
2003-04-29 10:09:51 +00:00
giannozz
be52103a27
All filenames => 80 char
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All directories=> 80 char
Filenames + directories + other => 256
---------------------------------------------------------------
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@154 c92efa57-630b-4861-b058-cf58834340f0
2003-04-12 19:25:08 +00:00
giannozz
ab5b6af5e5
D3/Makefile : missing add_efield added
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cegterg, regterg: use GEMM instead of GEMV, do not require
any longer evc, et to be dimensioned nbndx (et is now
dimensioned (nbnd,nkstot)) - misc. cleanup
Il calcolo di (H-eS)*psi ('update') nella diagonalizzazione iterativa
prendeva un tempo esagerato. L'ho modificata in modo da usare prodotti
matrice-matrice su tutti gli psi invece che matrice-vettore su ogni
psi, se piu' di 1/4 dei vettori non e' a convergenza. La cosa e' fatta
a naso e richiede ulteriori di prove, ma mi sembra che apporti dei
miglioramenti.
In TODO ho messo una lista di cose da fare.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@145 c92efa57-630b-4861-b058-cf58834340f0
2003-04-07 12:55:29 +00:00
giannozz
96ea2f812f
Do not restart bfgs from previous results if restart_mode='from_scratch'
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(this time correct)
BEWARE: tmp_dir => outdir in all namelists and examples
misc. cleaning
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@138 c92efa57-630b-4861-b058-cf58834340f0
2003-03-27 15:47:30 +00:00
giannozz
7c0d2d8bef
"configure" bug for pc cluster and intel 6
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Make.rules_cpp => Rules.cpp, Make.rules_nocpp => Rules.nocpp
lapack_mkl.f added, __MKL removed
Make.{fujutsu,sxcross}, compile error in restart.f90 (Guido)
electrons, punch_band, plot_bands: use the same format
for reading and writing eigenvalues
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@119 c92efa57-630b-4861-b058-cf58834340f0
2003-03-10 14:49:21 +00:00
giannozz
9401532be0
Installation with Intel compiler merged: pc_ifc should install all codes
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PC => __INTEL , MKL => __MKL
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@96 c92efa57-630b-4861-b058-cf58834340f0
2003-02-26 21:25:31 +00:00
giannozz
4808f50277
Misc installation problems on SP3
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@92 c92efa57-630b-4861-b058-cf58834340f0
2003-02-25 09:45:09 +00:00
giannozz
9e3a2de758
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
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bug in io_base fixed
PARA => __PARA
cinterpolate moved into interpolate
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 14:57:00 +00:00
cavazzon
92b9450601
Makefiles and Make.sys files changed,
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now everywhere the linker is "LD" and the linker flags are "LDFLAGS"
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@76 c92efa57-630b-4861-b058-cf58834340f0
2003-02-14 23:36:46 +00:00
giannozz
6f411ee88e
Compilation error fixed
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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
giannozz
ca99628b72
better checks for q2r
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@59 c92efa57-630b-4861-b058-cf58834340f0
2003-02-10 16:29:57 +00:00
giannozz
d852392cab
module allocate, calls to mallocate, mfree removed
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pointers replaced by allocatable whenever possible
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@56 c92efa57-630b-4861-b058-cf58834340f0
2003-02-07 16:04:36 +00:00
degironc
f498d5fff2
non scrive piu i commenti su Gmega e diagonal term nel programmetto delle
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costatnti interatomiche
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@36 c92efa57-630b-4861-b058-cf58834340f0
2003-01-29 10:05:12 +00:00
giannozz
43433b42cd
Manuale, dynmat.f90, copyright, misc
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@29 c92efa57-630b-4861-b058-cf58834340f0
2003-01-28 12:28:11 +00:00
giannozz
76abd7d345
More manual updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@26 c92efa57-630b-4861-b058-cf58834340f0
2003-01-27 18:05:35 +00:00
giannozz
c9436b394c
Manual added and (partially) updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@21 c92efa57-630b-4861-b058-cf58834340f0
2003-01-26 18:25:59 +00:00
giannozz
99d3a31e2e
Makefiles modified to work if some directory is missing
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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
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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
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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
4ae5fada80
Ancora Makefiles e affini - PG
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@16 c92efa57-630b-4861-b058-cf58834340f0
2003-01-23 16:30:59 +00:00
giannozz
ac9f2144c0
O-sesame
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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