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Author SHA1 Message Date
cavazzon 559db6c667 - last minute updates, by Andrea Benassi 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3562 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-23 10:47:12 +00:00
giannozz 96b6c70032 Added the code, written by Andrea Ferretti, that reads the QE file format 
(mostly) independently of the QE variables and data set - for the time
being it is just added with no documentation and is not compiled


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3561 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-23 08:37:54 +00:00
cavazzon 11e58a93a9 - fix for a minor bug, and updates, 
contributed by Andrea Benassi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3560 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-22 16:09:55 +00:00
dalcorso 6b75caab1a Bug fix: US effective charges and dynamical matrix were wrong in insulators 
when nbnd > nelec/2.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3559 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-22 10:54:28 +00:00
giannozz 930d0ecdae dependencies updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3558 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-22 08:52:07 +00:00
giannozz 86c9a60728 Minor error fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3557 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-22 08:49:49 +00:00
giannozz 0ae95f9aa1 Removed control-M from file 
make.depend updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3556 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-22 08:38:50 +00:00
giannozz d6b225ee57 Removed DOS end-of-line characters control-M : 
they break the script that automatically finds dependencies

control-M characters can be removed using:
cat file-with | tr -d ^M > file-without
where ^M = "control-V control-M"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3555 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-22 08:37:29 +00:00
cococ 6eca780f78 added pres_ai_mod.o to compile input_parameters and read_namelists 
----------------------------------------------------------------------

Modified Files:
	PH/Makefile PW/Makefile
----------------------------------------------------------------------


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3554 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-21 00:49:08 +00:00
cococ 9e8d8d3df3 added essential documentation to perform finite pressure MD simulations 
----------------------------------------------------------------------
Modified Files:
	INPUT_CP
----------------------------------------------------------------------


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3553 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-20 20:14:23 +00:00
cococ 0ac9a76b68 These modifications are part of the implementation of the finite pressure and 
surface tension calculations for isolated systems
----------------------------------------------------------------------
Modified Files:
	Makefile control_flags.f90 input_parameters.f90 make.depend
	read_namelists.f90
Added Files:
	pres_ai_mod.f90
----------------------------------------------------------------------


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3552 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-20 20:11:43 +00:00
cococ 5ad6f115ce These modifications are added to enable the computation of the "quantum 
Volume" and the "quantum surface" of an islated system to perform finite
pressure and/or finite surface tension MD simulations. For details look
PRL 94 145501 ('05).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3551 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-20 20:09:00 +00:00
giannozz 3f984f60c7 Subspace parallel diagonalization disabled unless one specifies 
diagonalization='david+para' . This is a temporary fix until the
reason for weird crashes is clarified


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3550 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-20 16:45:30 +00:00
giannozz 9c023d57e3 Version number in manual updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3549 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-20 16:44:16 +00:00
giannozz 8186b74919 Updated example for wannier function dynamics, by Manu 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3548 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-20 16:25:00 +00:00
giannozz 8ed4b6b4b6 Yet another glitch in the spherical bessel functions: if l==0, there can 
be a 0^0 situation if r(1) = 0 - Thanks to Givanni Cantele and his alphas
to point out this problem


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3547 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-20 10:28:59 +00:00
giannozz 16fcd7d319 In pwscf "mp_start" is not called in serial execution, but mp_end is. 
Since mp_end deallocates some counters that are allocated by mp_start,
error messages or even crashes may result. As a temporary fix, mp_end
checks if the counters are allocated before trying to deallocate them.

A better fix is to decide once and for all if the serial executable
should follow a different path (as it does in pwscf due to the many
#ifdef PARA) or the same path (as it does in cp) with respect to the
serial executable


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3546 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-20 10:27:21 +00:00
degironc c295cbafd7 I removed the following items from the list used to generate a tarball 
> ifcmods.sh cvs2cl.pl ChangeLog ChangeLog.html \
They appear not to present in the repository and
"make tar" command crashes not finding them.

Actually ifcmods.sh, cvs2cl.pl, cvs2html.pl do exist in the repository but
are not checked out unless explicitely updated ...
Does any one know why ?

stefano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3545 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-20 08:27:39 +00:00
sbraccia d8ccb3af95 Added a few missing communicators that were making neb to crash when run 
with images parallelization. C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3544 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-19 04:55:09 +00:00
giannozz b56166b8ba nr1,nr2,nr3 not used in smallg_q (Nathalie) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3543 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-17 13:33:48 +00:00
giannozz b26015cca0 The NEC may not like SX as a fortran variable: it is preprocessed to 
ssomething else (Nathalie)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3542 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-17 13:33:21 +00:00
giannozz bae9b3ee8a Added missing lapack routines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3541 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-16 08:05:24 +00:00
kkudin 249ff9313e Termination due to the SCF correction needs some work. BFGS has to pull 
out such data, and stop gracefully - Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3540 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-16 00:44:50 +00:00
kkudin 324323a554 Sync lambda and lambdap at each step - Kostya 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3539 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-16 00:43:59 +00:00
kkudin edb1613564 Added prefix.EXIT feature to the PH program - Kostya 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3538 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-15 23:43:43 +00:00
giannozz 2452b9805e Minor update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3537 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-15 18:29:12 +00:00
giannozz ac4362cfd6 Case plot_num=11 was not working (incorrect call to v_h) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3536 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-15 18:29:01 +00:00
giannozz 7ddc94126c The potential V in v_h should be INTENT(INOUT), not OUT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3535 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-15 18:27:55 +00:00
dalcorso a6aa11fbe0 Bug fix: Some names of the representations of D_4h were wrong. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3534 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-15 16:13:46 +00:00
sbraccia 87da732713 Added a check to ensure that, in the case of a bfgs relaxation, the error on 
the forces due to lack of self-consistency is small enough. C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3533 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-14 22:49:37 +00:00
sbraccia 156446d730 Added processor id (mpime) for traceback in the parallel case. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3532 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-14 20:10:34 +00:00
sbraccia 748d4385bb Fixed a couple of uninitialized variables. Rough-estimate for the number of 
points in each box made larger. C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3531 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-14 20:08:59 +00:00
giannozz 1bd9f027f3 Updated configure for SX6 (Guido) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3530 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-14 17:11:58 +00:00
giannozz f03c1f0467 Alpha compilation errors, courtesy of Giovanni Cantele 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3529 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-14 15:36:59 +00:00
giannozz 70faeee15e Obsolete README replaced by an essential but updated one 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3528 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-14 15:28:46 +00:00
cavazzon d249b8097d - alternative driver for para_zgemm that works on XD1. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3527 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-13 22:20:58 +00:00
cavazzon e8d4ca2a4f - error codes updated 
- added more communication statics counters,
  now only for testing and profiling on XD1


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3526 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-13 22:17:26 +00:00
cavazzon 20eea62427 - added poor man trace, useful for debugging 
can be enabled defining the preprocessing macro __TRACE
  in the make.sys file


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3525 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-13 22:10:33 +00:00
sbraccia 041787e72a Fixed a bug in the calculation of homo-lumo eigenvalues for systems with a single 
occupied spin channel (H2+, for instance) and nelup/neldw specified in the input.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3524 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-13 21:07:51 +00:00
dalcorso bbad8e3d03 A clock in the wrong position. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3523 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-10 17:23:47 +00:00
cavazzon 3e5b990164 - added new version of wannier cp code, contributed by Young-Su Lee 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3522 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-09 23:07:52 +00:00
cavazzon a6baa4cb5c - added files .spr .wfc for wannier function code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3521 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-09 23:06:20 +00:00
giannozz b7ce3b7f77 Examples updated - please verify if everything is good 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3520 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-08 09:12:57 +00:00
giannozz 4c75e48b33 Documentation (sort of) for restart procedure added to phq_recover 
Restart in solve_e_fpol disabled (couldn't work)
Restart from raman calculation modified so that if restarting from a
raman+phonon calculation might work - completely untested


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3518 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-08 08:21:55 +00:00
giannozz d3a9e2c7e1 Minor documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3517 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-08 08:18:10 +00:00
giannozz 6595b18056 Yesterday's changes to configure were not that smart after all: 
changing cross_compilation may have unexpected side effects.
Now ranlib is set to echo only if a true corss compilation is performed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3516 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-08 08:15:51 +00:00
giannozz 3c0d2a794b Configure for Nec SX6 (courtesy of Guido Roma) 
Minor configure problem: do not load lapack if acml is present
on AMD with pgf90 compiler
Documentation update
Makefile: save cvs2cl.pl script


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3515 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-07 16:02:47 +00:00
giannozz 853f5ec075 Patches by Axel for Cray XT3 weirdness 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3514 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-06 15:21:11 +00:00
degironc 33fe91c533 updated pw2wannier90 interface. 
WAN90_example added. stand-alone mode is working, library mode needs to be fixed.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3513 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-05 23:50:49 +00:00
degironc 63d08f54ad new unit (iunat) contains at.wfc. 
read at.wfc. instead of computing them when calculating LDA+U forces and stress.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3512 c92efa57-630b-4861-b058-cf58834340f0
 2006-11-05 03:02:28 +00:00