7f8b716e15
Limited support to disk_io fine control like in pwscf. Currently only 'reduced'
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is supported, which prevents any restart file to be written on disk. Will
definetely work more on that
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7568 c92efa57-630b-4861-b058-cf58834340f0
2011-03-11 11:42:15 +00:00
611dc9ee19
Part of a comment had been lost, remaining part was meaningless
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7567 c92efa57-630b-4861-b058-cf58834340f0
2011-03-10 18:33:28 +00:00
e262f7e30e
Small bug fix.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7566 c92efa57-630b-4861-b058-cf58834340f0
2011-03-10 17:35:05 +00:00
9790ef3df4
PLUMED synchro with cvs CP
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7565 c92efa57-630b-4861-b058-cf58834340f0
2011-03-10 17:13:32 +00:00
c45d5070d8
In the past commit I have commited wrogly the patches files.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7564 c92efa57-630b-4861-b058-cf58834340f0
2011-03-10 17:05:48 +00:00
095a16f43d
added change_directory in xml_io_base
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7563 c92efa57-630b-4861-b058-cf58834340f0
2011-03-10 17:03:26 +00:00
f4e609c3fd
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7562 c92efa57-630b-4861-b058-cf58834340f0
2011-03-10 17:02:24 +00:00
f0a9e6ab3b
added f_chdir to wrappers.f90
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7561 c92efa57-630b-4861-b058-cf58834340f0
2011-03-10 16:42:02 +00:00
371ebb3859
add chdir to c_mkdir.c
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7560 c92efa57-630b-4861-b058-cf58834340f0
2011-03-10 16:40:29 +00:00
fcdd951663
more ACFDT changes not affecting other features.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7559 c92efa57-630b-4861-b058-cf58834340f0
2011-03-10 14:16:56 +00:00
36c758fe95
modifications to the phonon code that are activated only when
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ACFDT is used. All additions are skipped when the acdft_is_active
variable is .FALSE.
sdg+nnlinh
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7558 c92efa57-630b-4861-b058-cf58834340f0
2011-03-09 21:39:09 +00:00
b4445aa835
1)Partial restart (i.e. read d0psi, but don't restart lanczos) now possible, useful for charge response
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2)Test restart looks outdir after wfcdir for d0psi files before giving up (wfcdir still has priority)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7557 c92efa57-630b-4861-b058-cf58834340f0
2011-03-09 14:31:22 +00:00
8fe0cd8852
Cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7556 c92efa57-630b-4861-b058-cf58834340f0
2011-03-08 16:13:09 +00:00
21852090b6
Cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7555 c92efa57-630b-4861-b058-cf58834340f0
2011-03-08 15:51:43 +00:00
a2f6f554c6
- transition version managing different output directories
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for different images
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7554 c92efa57-630b-4861-b058-cf58834340f0
2011-03-08 15:09:40 +00:00
a52dec7d64
Small cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7553 c92efa57-630b-4861-b058-cf58834340f0
2011-03-07 17:37:10 +00:00
6620745773
Subroutine re-written in a less clumsy way; potential out-of-bound error in the
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non-colinear, fixed-occupancies case (which likely doesn't work anyway).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7552 c92efa57-630b-4861-b058-cf58834340f0
2011-03-07 11:02:48 +00:00
d5a4b5c192
tetrahedra + noncolinear spin fixed, courtesy of Yurii Timrov
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7551 c92efa57-630b-4861-b058-cf58834340f0
2011-03-07 10:54:10 +00:00
699f738470
release-nots updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7550 c92efa57-630b-4861-b058-cf58834340f0
2011-03-07 10:25:34 +00:00
db3599e679
make.depend updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7549 c92efa57-630b-4861-b058-cf58834340f0
2011-03-07 10:22:30 +00:00
02847bdfd8
a better treatmnet of the cell stopping criterion in vcrelax with bfgs.
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NOW it stops when any stress error component (in cartesian coordinates)
is less than cell_tresh
sdg+ekb
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7548 c92efa57-630b-4861-b058-cf58834340f0
2011-03-06 05:44:29 +00:00
43284f9ee4
bug fix in the vdw contribution to vtxc: integration requires rho_valence
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and not rho_total. this fixes stress calculation in the case with vdw+nlcc
(or vdw+pa). energy and forces were already correct.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7547 c92efa57-630b-4861-b058-cf58834340f0
2011-03-05 18:31:28 +00:00
1d7c3ba01f
Bug reported by Ralph Gebauer: revc0 should be on smooth real space grid
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7546 c92efa57-630b-4861-b058-cf58834340f0
2011-03-04 14:48:01 +00:00
91fffc8b90
Small bug preventing compilation.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7545 c92efa57-630b-4861-b058-cf58834340f0
2011-03-04 11:39:55 +00:00
34be833e7d
Some non-critical changes before 4.3. These changes are non-final. Please
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consult S.Baroni or R.Gebauer
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7544 c92efa57-630b-4861-b058-cf58834340f0
2011-03-04 10:08:08 +00:00
eb13e9e139
meta_io_global_start introduced anologous to io_global_start
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7543 c92efa57-630b-4861-b058-cf58834340f0
2011-03-04 09:09:40 +00:00
15e2b55f94
Tetrahedra in noncolinear case - stil not working but this change is
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needed anyway
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7542 c92efa57-630b-4861-b058-cf58834340f0
2011-03-04 08:22:09 +00:00
695542e657
Bug fix: a problem with the new ordering of the modes in presence of accidental
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degeneracies or degeneracies due to time reversal.
(thanks to Kozinsky Boris for reporting the bug).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7541 c92efa57-630b-4861-b058-cf58834340f0
2011-03-03 17:10:02 +00:00
19cc48cb43
Small bug fix: When the user inputs a higher number of steps without extrapolation method mentioned, the request will be ignored
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7540 c92efa57-630b-4861-b058-cf58834340f0
2011-03-02 12:42:00 +00:00
61ad29cdc6
Some problem with d3 with pools.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7539 c92efa57-630b-4861-b058-cf58834340f0
2011-03-01 15:03:27 +00:00
490dac5173
Small update.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7538 c92efa57-630b-4861-b058-cf58834340f0
2011-03-01 15:02:03 +00:00
78e3fd0069
Fixed small-time memory leak in md5_from_file wrapper
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7537 c92efa57-630b-4861-b058-cf58834340f0
2011-03-01 11:38:14 +00:00
68e18a1e4e
Berry phase calculation implemented for LSDA and fixed occupancies,
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courtesy of Andrei Malashevich. Untested.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7536 c92efa57-630b-4861-b058-cf58834340f0
2011-03-01 09:19:16 +00:00
43367087b8
nrapp removed also from gww.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7535 c92efa57-630b-4861-b058-cf58834340f0
2011-03-01 08:42:04 +00:00
079620a2d9
The fft mesh is written explicitely in a few examples.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7534 c92efa57-630b-4861-b058-cf58834340f0
2011-02-28 17:17:41 +00:00
15e908187a
Small change.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7533 c92efa57-630b-4861-b058-cf58834340f0
2011-02-28 15:04:50 +00:00
cc0a45a284
Release notes updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7532 c92efa57-630b-4861-b058-cf58834340f0
2011-02-28 14:19:32 +00:00
5dbabb09f1
Small update of the documentation.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7531 c92efa57-630b-4861-b058-cf58834340f0
2011-02-28 14:07:59 +00:00
fef3d4c7b4
Cleanup. The nrapp option removed. It is substituted by start_irr and last_irr.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7530 c92efa57-630b-4861-b058-cf58834340f0
2011-02-28 13:49:22 +00:00
bf5f54326b
Name of a tag attribute inconsistent with its contents
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7529 c92efa57-630b-4861-b058-cf58834340f0
2011-02-27 22:23:22 +00:00
014dfd6687
- more OpenMP parallelizations
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7528 c92efa57-630b-4861-b058-cf58834340f0
2011-02-27 18:14:57 +00:00
6dd221c102
- more band group parallelizations
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7527 c92efa57-630b-4861-b058-cf58834340f0
2011-02-27 18:14:13 +00:00
c96f48a629
- communicator passed as imput parameter to xml I/O subroutines
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7526 c92efa57-630b-4861-b058-cf58834340f0
2011-02-27 18:13:30 +00:00
c669a32e1d
- - communicator passed as imput parameter to xml I/O subroutines
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7525 c92efa57-630b-4861-b058-cf58834340f0
2011-02-27 18:12:37 +00:00
902562f797
- parallel I/O subroutines have been made independent from
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the particular parallel group structure: the communicators
are passed as an imput parameter
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7524 c92efa57-630b-4861-b058-cf58834340f0
2011-02-27 18:08:30 +00:00
df835710ea
- more flexible groups creation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7523 c92efa57-630b-4861-b058-cf58834340f0
2011-02-27 18:06:48 +00:00
c50a40207a
Small cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7522 c92efa57-630b-4861-b058-cf58834340f0
2011-02-27 17:07:31 +00:00
3e52fabdb0
A minor change + indentation + misspells
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7521 c92efa57-630b-4861-b058-cf58834340f0
2011-02-25 21:56:37 +00:00
2cba1f4a76
Added curl as wget replacement on Mac OSX and other machines
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7520 c92efa57-630b-4861-b058-cf58834340f0
2011-02-25 17:43:51 +00:00
36aa06b24a
Option -D__USE_3D_FFT wasn't working any longer
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7519 c92efa57-630b-4861-b058-cf58834340f0
2011-02-23 15:43:14 +00:00
obm