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3746 Commits

Author SHA1 Message Date
cavazzon 7aeee66c55 - more comments, docs and examples 
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@48 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-03 08:32:06 +00:00
giannozz c81ff3fb5c *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@47 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-02 18:22:27 +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 daca8a5f58 cpv: added check on dimension of pseudopotential arrays, temporarily 
removed check on gamma_only, configure and cp_examples fixed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@44 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-01 12:01:35 +00:00
degironc ce1a548eb3 ultime (?) modifiche ai defaul e alle scritture vcsmd 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@43 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-29 16:28:33 +00:00
degironc 39e2beeb78 in input.f90 
use constants, only : pi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@42 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-29 14:49:14 +00:00
degironc 5bd297d8ea default piu accurato per wmass 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@41 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-29 14:44:46 +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 0f4ab2013f 1) piu informazione scritta quando la minimizzazione con la cella arriva in fondo 
2) un default (non troppo accurato) per wmass (massa della cella) e stato introdotto


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@39 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-29 14:29:11 +00:00
giannozz 4d8bb08b2f Le virgolette '' confondono certi compilatori ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@38 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-29 14:04:02 +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
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 90645c698b Ultimi dettagli, 1.2.0 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@35 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-29 09:37:09 +00:00
degironc c1b8363095 qualche formattazione piu leggibile + 
nel caso a cella variabile se la simulazione comincia da
scratch vengono cancellati eventuali files preesistenti
(e, eal, ave, avec, p, tv) vengono cancellati emettendo
dei warning.

stefano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@34 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-29 08:26:56 +00:00
degironc 5ee4ae4e6d formattazione piu` leggibile qui e la 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@33 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-29 08:17:04 +00:00
cavazzon 0a429c0b7e - more comments 
- behaviour of some variables changed for compliance to other codes
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@32 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-28 23:25:23 +00:00
giannozz 522ecf435e Minor things 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@31 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-28 20:21:46 +00:00
giannozz 1a70ac59e9 New chdens from Tone 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@30 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-28 18:47:19 +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
dalcorso de144ba902 Corretto il bug introdotto con le ultime modifiche che dava problemi con zue. 
Scusate l'inconveniente. (ADC)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@28 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-28 12:27:13 +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 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
cavazzon 0c3055d859 - Settings for CINECA and ICTP Beowulfs 
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@25 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-27 17:06:35 +00:00
cavazzon b9dfe6f137 - small fix for system with FFTW 
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@24 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-27 16:43:53 +00:00
degironc ab01d26790 in phcom.f90 introdotta variabile max_irr_dim (diemsione massima concessa 
per le rapresentazioni irriducibili)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@23 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-27 16:42:47 +00:00
cavazzon 15dd1c757c - many small changes ( comments and standartd output layout ) 
- some new pseudo
- some new cp_examples
- NEW shared module constants, this is the merge of FPMD and PW constants module
- NEW fpmd2upf pseudo converter (from fpmd format to upf )

carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@22 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-26 22:39:33 +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
cavazzon 00f576f3db - module files self-dependencies eliminated 
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@18 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-24 16:55:36 +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 1c74d11a93 oops, ne mancavano altri due... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@15 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-23 14:55:06 +00:00
giannozz 9bcb5f4879 Makefile for alpha, missing file adddvepsi_us.f90 added to PH 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-23 14:51:02 +00:00
cavazzon 12a458b7f1 - Make.fpmd.lnx.pgi (linux pgi installation) fixed for the new distribution 
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-23 09:32:15 +00:00
cavazzon fdf6517f87 - new fast moduledep.c dependencies finder, 
now it reads two list of file only once (one for the target objects and one
  for the dependencies objects), then it generate all the dependencies
  into memory.
- shdep changed accordingly

carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-22 23:24:13 +00:00
giannozz 3e27ff0107 Problemi su origin + prova mailismo cvs nuovo - PG 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-22 16:48:56 +00:00
cavazzon c332002b1f - small bug fix 
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-22 11:37:19 +00:00
giannozz d89b07a22a 20 Jan 2003 Added dielectric tensor calculation with USPP 
(experimental) - AdC


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-21 15:25:13 +00:00
giannozz 78ddef1f56 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-20 13:37:17 +00:00
giannozz a7d71b9ad6 Makefiles 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-20 11:44:22 +00:00
giannozz 71f80d3e07 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-20 11:17:39 +00:00
giannozz be381d0bd0 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-20 10:47:49 +00:00
giannozz 1a85a717a3 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-20 10:11:36 +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