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3219 Commits

Author SHA1 Message Date
cavazzon 83ff2cfefb - bug fix, gradient correction contribution to stress in fpmd . 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3278 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-18 15:42:00 +00:00
cavazzon 7ee6daf54c - bug fix, call to memstat with a constant argument instead of a 
pointer.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3277 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-18 10:33:02 +00:00
cavazzon ca1f797f81 - bug fix, wave initialization with force pairing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3276 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-17 14:10:42 +00:00
cavazzon b14a22be88 - bug fix, argument with wrong dimension, found by xlf90. 
The error was not found by pgf90.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3275 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-17 10:16:30 +00:00
cavazzon 430daca75c - removed the spin dimension from wave function in fpmd routines. 
Now wave functions array have only 2 indices everywhere, the first
  for the plane waves, and the second for the electronic states.
  When a spin calculation is performed the "spin up" states
  are stored in the first "nupdwn(1)" columns of the wave functions
  array, and the "spin down" states are stored in the second "nupdwn(2)"
  columns of the same array.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3274 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-17 09:15:34 +00:00
cavazzon 0fbc4b6190 - added the possibility to use the "-input" flag to specify 
the input file. Contributed by A.Ferretti


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3273 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-17 08:45:12 +00:00
cavazzon 02cba3b365 - Two misplaced iotk_close was causing PP to give it up when 
some section was missing in data-file.xml (this is always true
  for data-file.xml generated by CP)
- Now PP works with CP for many plot_nums ... still testing


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3272 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-12 22:19:52 +00:00
cavazzon 60bb022c06 - example to demostrate how it is possible to restart with PW from 
a CP run and vice versa


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3271 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-11 17:11:17 +00:00
cavazzon e220e33bd3 - Updates to data-file generated by CP to make it compatible with PW. 
CP can now restart from PW , and PW (at gamma) can restart from CP.
  In CP the following control keyword should be specified:
    disk_io = 'high'
  to save the charge density
  In PW the following control keyword should be specified:
    restart_mode='restart',
    wf_collect = .true.
  to save wfc

- an example will follow


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3270 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-11 16:32:39 +00:00
ceresoli b3ec34e0b0 Added possibility of plotting induced currents and induced magnetic 
field in XCrysden format.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3268 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-11 14:22:22 +00:00
ceresoli bc84bca90c Makefile updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3266 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-11 11:52:31 +00:00
dalcorso ce63a20b8d Bug fix: In the parallel case ph.x could not properly stop after max_seconds. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3265 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-11 10:03:22 +00:00
giannozz c32550af4e Error when loading cpvib.x: CPV/fnl.o is no longer compiled 
(and no longer used: maybe it should be removed?)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3264 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-11 07:13:58 +00:00
kkudin 5b9f84cee9 prefix.EXIT was broken by the last update (QE-3.1.1 does not work). 
Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3263 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-10 20:15:57 +00:00
cavazzon 05413bcd09 - fix: syntax error 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3262 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-10 16:57:11 +00:00
cavazzon 5fe9caf270 - cleanup + commets 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3261 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-10 15:58:46 +00:00
cavazzon 69e25ef0ca - new flag documented 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3260 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-10 15:12:07 +00:00
cavazzon fed0a099ec - added flag for ascii/binary file to cppp 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3259 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-10 15:11:33 +00:00
dalcorso e9d5cd6b03 Small changes. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3258 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-10 08:50:21 +00:00
dalcorso 623a5a66d8 Small improvements to the output of the atomic code. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3257 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-10 08:46:41 +00:00
sbraccia 9710f29c75 1) v_of_rho has been rearranged in order to reduce the number of FFTs per step. 
Now the input of v_of_rho is the charge density in both real and reciprocal
space (always available within the scf loop); the output is unchanged. This
permits to get rid of one FFT for the calculation of V-Hartree and one for the
calculation of V-XC (\nabla rhr in GGA). Array dimensions removed from the list
of arguments of several routines (they are read from the modules). Unused
variables removed.
2) mix_rho has been modified in order to mix only the fourier components of the
smooth part of the density. The FFTs in the local-TF preconditioning are done
using the coarse mesh (cft3s). The performance of the mixing is almost
unchanged, but the mixing itself is much cheaper. Cleanup of unused variables.
Please, check for posible side effects of these modifications.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3256 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-07 20:16:45 +00:00
dalcorso 9c9ba9e02e Bug fix: with the old pseudopotentials format, zv was not passed from 
pw.x to the other programs.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3254 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-07 08:37:36 +00:00
giannozz a7f8a2bb4c Version number updated for the GUI as well 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3253 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-07 08:17:48 +00:00
giannozz 6ff55479e9 Added support for Pathscale compiler (courtesy of Paolo Cazzato) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3252 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-06 15:50:28 +00:00
dalcorso bfe7dc8a39 Bug fix: The recover of a phonon calculation with ldisp=.true. was 
not correct.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3251 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-06 14:56:53 +00:00
dalcorso 914605565b Bug fix: int1 and int2 are needed to recover the US phonon calculation. 
They are saved on disk as before.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3250 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-06 14:48:52 +00:00
dalcorso ac1a49fda5 Avoid that a phonon run stops during bands calculation. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3249 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-06 14:07:16 +00:00
giannozz 36f379f372 Minor documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3248 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-06 13:26:53 +00:00
giannozz e24427aed4 Minor documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3247 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-06 13:26:26 +00:00
giannozz c488bc6381 Final updates to examples 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3246 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-06 12:55:20 +00:00
giannozz 0fcf853783 Last updates to the examples 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3245 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-06 12:50:52 +00:00
sbraccia 1c123d4600 The check on stop conditions must be done by ionode(s) and not by meta_ionode, 
otherwise parallelization on neb images doesn't work anymore. C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3244 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-05 21:31:35 +00:00
giannozz 8152ba7425 Minor documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3243 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-05 13:04:44 +00:00
giannozz e4505c7b5f documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3242 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-05 09:29:55 +00:00
giannozz 98052fa0ef Added comments to clarify what "electrons' does 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3241 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-05 09:28:00 +00:00
cavazzon fd8002042c - updated documentation for "epsilon" post-processing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3240 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-04 16:26:19 +00:00
degironc f7570e274c example25 (LDA+U) slightly modified, reference output updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3239 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-04 13:50:03 +00:00
dalcorso 3f443ecc36 Small bug fix. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3238 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-03 10:06:14 +00:00
dalcorso b73c125888 Added a small program to plot what is inside a UPF file. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3237 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-01 15:02:46 +00:00
giannozz 52ababc6a5 oops... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3236 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-30 16:21:49 +00:00
dalcorso 20923087d9 The sign of the wavefunction is computed again. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3235 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-30 15:34:46 +00:00
giannozz 7f9e7f9dd2 Always save current estimate for rho during self-consistency. 
In this way the code should always find the correct charge density
when restarting (please check!)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3234 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-30 15:07:17 +00:00
ceresoli 74bfb87a42 Parallelization fixed. Tested on a PC. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3233 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-30 12:49:21 +00:00
ceresoli 6aeddec670 Added variable tens_fmt. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3232 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-30 12:47:52 +00:00
cavazzon 8e763f9676 - bug fix, "kkbeta" mistakenly used in place of "mesh" in non local 
core correction integrals.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3231 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-30 10:21:18 +00:00
cavazzon 97bb35f5fe - bug fix / clean-ups contributed by Andrea Ferretti 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3230 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-30 09:02:25 +00:00
cavazzon 4f292f9e7b - bug fix / clean-ups contributed by Aandrea Ferretti 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3229 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-30 09:01:55 +00:00
dalcorso f561740bc8 Initialization of check_stop in the phonon code. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3227 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-30 08:54:04 +00:00
kkudin a914e9ea61 Added a new thermostat type (nhptyp=3) with a control array 'nhgrp', 
allowing fine control over how thermostats are assigned to atoms
 Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3226 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-29 22:43:58 +00:00
dalcorso 1e6857b3eb Makefile updated to compile previous commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3225 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-29 16:12:02 +00:00