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105 Commits

Author SHA1 Message Date
degironc 34c7972a6d documentation about default value for etot_conv_thr and forc_conv_thr 
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" 
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) 
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 *** 
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. 
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 
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). 
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. 
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. 
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. 
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. 
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. 
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 
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. 
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 *** 
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 
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. 
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 
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] 
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 *** 
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 
- 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 
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 
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 
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 *** 
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 
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. 
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 
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" 
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, 
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 
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 
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 
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 
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 
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 
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' 
(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 
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 
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 
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" 
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, 
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 
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 
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 
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 
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 
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 
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 
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 
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 4ae5fada80 Ancora Makefiles e affini - PG 
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 
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