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1822 Commits

Author SHA1 Message Date
giannozz 26226763b2 pgi fixes, output of examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@53 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-06 18:28:02 +00:00
giannozz d616407ee8 Argh, noinv usata senza mai essere stata inizializzata... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@50 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-03 10:57:15 +00:00
cavazzon 18c747f55c - back to the previous punch 
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@49 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-03 09:03:53 +00:00
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 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
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
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
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 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
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 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 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 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
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