cavazzon
e4f791daef
- small changes in Machine file for AlphaSuperCluster
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carlo
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@55 c92efa57-630b-4861-b058-cf58834340f0
2003-02-07 15:33:13 +00:00
giannozz
26226763b2
pgi fixes, output of examples updated
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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
04f073fa58
tag pw-1-2-0 (un'altra volta...)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@52 c92efa57-630b-4861-b058-cf58834340f0
2003-02-03 13:55:54 +00:00
dalcorso
e1e94b3faf
Corretto un bug nella costante dielettrica con potenziali solo
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locali. (ADC)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@51 c92efa57-630b-4861-b058-cf58834340f0
2003-02-03 13:48:59 +00:00
giannozz
d616407ee8
Argh, noinv usata senza mai essere stata inizializzata...
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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
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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
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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 ***
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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
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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
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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
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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
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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
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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
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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...
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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
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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 ...
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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
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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
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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
90645c698b
Ultimi dettagli, 1.2.0
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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 +
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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
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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
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- 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
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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
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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
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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
dalcorso
de144ba902
Corretto il bug introdotto con le ultime modifiche che dava problemi con zue.
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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
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- 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
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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
cavazzon
0c3055d859
- Settings for CINECA and ICTP Beowulfs
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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
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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
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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 )
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- 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
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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
cavazzon
00f576f3db
- module files self-dependencies eliminated
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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
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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
1c74d11a93
oops, ne mancavano altri due...
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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
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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
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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,
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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
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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
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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
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(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 ***
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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
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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 ***
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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 ***
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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