0f2eea7b91
Small change. For tests max_seconds=1 is too long.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6216 c92efa57-630b-4861-b058-cf58834340f0
2009-11-24 14:45:09 +00:00
abb9182ba8
Variable 'multiplicity' removed from input
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6214 c92efa57-630b-4861-b058-cf58834340f0
2009-11-24 09:10:27 +00:00
d7f0f1dc2c
Small problem in yesterday commit.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6213 c92efa57-630b-4861-b058-cf58834340f0
2009-11-24 06:38:37 +00:00
d3b85d760a
Small changes, forgotten in previous commits.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6209 c92efa57-630b-4861-b058-cf58834340f0
2009-11-23 16:37:11 +00:00
222cd635ab
A tentative to improve the recover feature of the phonon. When stopping for
...
cpu_time > max_seconds, close all files before exiting. Maybe this is
useless. Hopefully it is harmless.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6208 c92efa57-630b-4861-b058-cf58834340f0
2009-11-23 14:58:19 +00:00
2031431a15
Phonon parallelization cleanup: Another bcast limited to its image.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6204 c92efa57-630b-4861-b058-cf58834340f0
2009-11-23 08:24:00 +00:00
8349943fc7
Small bug fix: another problem with the new recover.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6203 c92efa57-630b-4861-b058-cf58834340f0
2009-11-23 08:20:40 +00:00
1b5d9e0e8e
Small change: Allocate and deallocate pert in the same file.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6199 c92efa57-630b-4861-b058-cf58834340f0
2009-11-23 07:56:31 +00:00
f4eff45a9b
make.depend updated (with install/makedeps.sh script)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6197 c92efa57-630b-4861-b058-cf58834340f0
2009-11-22 22:01:08 +00:00
9d5f97798b
A small problem with the new recover.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6186 c92efa57-630b-4861-b058-cf58834340f0
2009-11-20 15:56:28 +00:00
c8e1c1388d
Harmless bug fix: an unitialized variable was assigned when lgamma=.true..
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6185 c92efa57-630b-4861-b058-cf58834340f0
2009-11-20 15:44:17 +00:00
9e158230bb
Bug fix: fildrho is opened by ionode but was closed by all processors with
...
me_pool=0.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6184 c92efa57-630b-4861-b058-cf58834340f0
2009-11-20 14:58:47 +00:00
805a8682ff
A general cleanup of the phonon parallelism. Now the mp_bcast is done
...
within a single image.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6178 c92efa57-630b-4861-b058-cf58834340f0
2009-11-19 10:15:37 +00:00
4cca843b9b
A very small bug preventing compilation: lgamma was not declared from the corresponding unit
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6175 c92efa57-630b-4861-b058-cf58834340f0
2009-11-18 15:51:47 +00:00
f41502d28e
Bug fix: The recovered second order response did not coincide with the
...
unrecovered calculation.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6169 c92efa57-630b-4861-b058-cf58834340f0
2009-11-18 12:15:02 +00:00
55a2421111
A small change to the zue recover.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6168 c92efa57-630b-4861-b058-cf58834340f0
2009-11-18 08:58:51 +00:00
45546f36d6
Small cleanup.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6164 c92efa57-630b-4861-b058-cf58834340f0
2009-11-17 11:41:12 +00:00
d058725e7b
Bug fix: in some cases the k point reduction was not done correctly when
...
t_rev is important.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6159 c92efa57-630b-4861-b058-cf58834340f0
2009-11-17 08:38:01 +00:00
47bb2ff359
Another small addition for the phonon recover.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6158 c92efa57-630b-4861-b058-cf58834340f0
2009-11-17 07:39:07 +00:00
0a81ea40cd
A major reorganization of the phonon recover logic.
...
Main advantages:
1) Some initialization parts are not calculated.
2) It should be possible to recover after reaching self-consistency
without doing additional iterations.
It will require some tuning. So please report any anomalous behaviour.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6155 c92efa57-630b-4861-b058-cf58834340f0
2009-11-16 17:04:25 +00:00
b02d2fed18
The existence of the restart and recover files is checked only once.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6154 c92efa57-630b-4861-b058-cf58834340f0
2009-11-16 16:01:00 +00:00
8c60496e75
Started recover cleanup.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6153 c92efa57-630b-4861-b058-cf58834340f0
2009-11-16 14:35:38 +00:00
9fe8b63351
Introduced a check to avoid problems with restart in quite rare cases.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6152 c92efa57-630b-4861-b058-cf58834340f0
2009-11-16 14:31:47 +00:00
ddc33a4590
Subtle bug fix: zue was not correct after an elop calculation because
...
for the last k point pcxpsi was calculated at k+dk and not at k.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6151 c92efa57-630b-4861-b058-cf58834340f0
2009-11-16 13:16:46 +00:00
7a8dc0707d
Bug fix: a file was opened by ionode and closed by all nodes.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6148 c92efa57-630b-4861-b058-cf58834340f0
2009-11-14 04:59:57 +00:00
ce2b7cfe08
Small cleanup.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6147 c92efa57-630b-4861-b058-cf58834340f0
2009-11-13 17:15:30 +00:00
11871fb770
Cleanup.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6146 c92efa57-630b-4861-b058-cf58834340f0
2009-11-13 17:14:12 +00:00
872019944d
Avoid repeating electric field calculations if the tensors are available
...
on file.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6142 c92efa57-630b-4861-b058-cf58834340f0
2009-11-12 17:17:14 +00:00
1c7558e16f
Small change to comments.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6140 c92efa57-630b-4861-b058-cf58834340f0
2009-11-11 17:23:54 +00:00
eec6da7424
*** empty log message ***
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6138 c92efa57-630b-4861-b058-cf58834340f0
2009-11-11 08:21:58 +00:00
9df378e609
Sorry, previous commit was not complete.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6137 c92efa57-630b-4861-b058-cf58834340f0
2009-11-11 08:05:08 +00:00
21e44a8bcb
Another small cleanup of the phonon driver.
...
Variable zeu written in the xml file.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6136 c92efa57-630b-4861-b058-cf58834340f0
2009-11-11 07:35:14 +00:00
2b59b1bdad
Small cleanup.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6134 c92efa57-630b-4861-b058-cf58834340f0
2009-11-10 16:50:23 +00:00
ad0619282d
Bug fix: the phonon recover was not working in the PAW case.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6128 c92efa57-630b-4861-b058-cf58834340f0
2009-11-10 09:18:57 +00:00
69db3b0b2e
Bug fix: recently introduced mixing of dbecsum broke the phonon recover in the
...
electric field case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6125 c92efa57-630b-4861-b058-cf58834340f0
2009-11-10 08:36:34 +00:00
90a501d84e
variables ortho_para and use_task_group moved from control_flags to
...
mp_global, which seems to me a more appropriate place. Many changes
but little stuff. Hopefully harmful, but no guarantee: please check!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6122 c92efa57-630b-4861-b058-cf58834340f0
2009-11-09 16:07:19 +00:00
45de56e533
Small change.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6121 c92efa57-630b-4861-b058-cf58834340f0
2009-11-09 15:33:00 +00:00
3ddfa0f460
More of the same
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6116 c92efa57-630b-4861-b058-cf58834340f0
2009-11-08 11:49:26 +00:00
fcb09dd617
More initialization cleanup: clock and stack initialization moved into
...
environment_start; a few useless wrappers removed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6115 c92efa57-630b-4861-b058-cf58834340f0
2009-11-08 10:11:24 +00:00
805b860d62
Merge of initial printout between CP and PW: CPV/environment.f90 moved
...
to Modules/environment.f90 and generalized to PW and other codes.
PW/startup.f90 is kept as a wraper for now. The initial message in CP
looks now like the one in PW (please check if it satisfactory). The
compilation date has disappeared from info printed by CP: was it useful?
Makefiles and make.depends updated. ld1 does not depend any longer upon
files in PW/ . Miscellaneous cleanup.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6111 c92efa57-630b-4861-b058-cf58834340f0
2009-11-06 17:28:19 +00:00
7a6915897c
Very small cleanup.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6100 c92efa57-630b-4861-b058-cf58834340f0
2009-11-02 13:15:45 +00:00
c23c20951a
Update of make.depend.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6099 c92efa57-630b-4861-b058-cf58834340f0
2009-11-02 10:21:13 +00:00
21488c1aa2
Further (and probably final) cleanup of the phonon main driver.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6098 c92efa57-630b-4861-b058-cf58834340f0
2009-11-01 11:46:13 +00:00
e5f685743a
Added iostat check for REWIND of stdin, if it works good, if it doesn't it
...
at least tells the user what's caused the error.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6090 c92efa57-630b-4861-b058-cf58834340f0
2009-10-29 16:14:07 +00:00
b2b99dff4d
Further cleanup of the main phonon driver.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6089 c92efa57-630b-4861-b058-cf58834340f0
2009-10-28 17:01:25 +00:00
557a6de098
Further cleanup of the phonon main driver.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6088 c92efa57-630b-4861-b058-cf58834340f0
2009-10-28 14:44:16 +00:00
2774a41ef1
Further cleanup of the main phonon driver.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6087 c92efa57-630b-4861-b058-cf58834340f0
2009-10-27 16:43:52 +00:00
53f9ff844d
Started some cleanup of the main phonon driver.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6086 c92efa57-630b-4861-b058-cf58834340f0
2009-10-27 15:41:16 +00:00
4d1a9eb353
More bec_type use.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6085 c92efa57-630b-4861-b058-cf58834340f0
2009-10-27 13:13:15 +00:00
fb224723cb
The mixing of dbecsum in the PAW case introduced also for the electric field perturbation.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6084 c92efa57-630b-4861-b058-cf58834340f0
2009-10-26 05:44:09 +00:00
dalcorso