marsamos
1becd2da15
added -pw2casino to plugin_arguments.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7579 c92efa57-630b-4861-b058-cf58834340f0
2011-03-15 15:17:37 +00:00
marsamos
b52e8c3437
added pw2blip, pw2casino_write to PW dir. add driver routine pw2casino.
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pwscf.f90 call pw2casino. Makefile and make.depend chaged accordingly.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7578 c92efa57-630b-4861-b058-cf58834340f0
2011-03-15 15:17:03 +00:00
marsamos
9401839111
pw2blip and pw2casino_write deleted from PP. Makefile changed accordingly.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7577 c92efa57-630b-4861-b058-cf58834340f0
2011-03-15 15:15:07 +00:00
sbinnie
3a600a2eee
Minor change to casino2upf. Now uses kinds, DP for all reals.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7576 c92efa57-630b-4861-b058-cf58834340f0
2011-03-15 14:44:03 +00:00
dalcorso
ba2d1dea99
Bug fix: a recent change in a upf v2 tag was not made in the PP reader.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7575 c92efa57-630b-4861-b058-cf58834340f0
2011-03-15 13:42:15 +00:00
dalcorso
b9d633f243
Small bug fix: the input routine was not able to deal with the case in which
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the occupations line has more entries than the number of bands, and pw.x
crashed with a misterious error.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7574 c92efa57-630b-4861-b058-cf58834340f0
2011-03-14 10:04:15 +00:00
marsamos
988c530811
change outdir with tmp_dir for plugin_initializtion in PW
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7573 c92efa57-630b-4861-b058-cf58834340f0
2011-03-11 15:09:57 +00:00
marsamos
e7e039658d
change outdir with tmp_dir in plugin_initialization for CPV
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7572 c92efa57-630b-4861-b058-cf58834340f0
2011-03-11 15:09:27 +00:00
marsamos
7809965f87
change outdir with tmp_dir in plugin_initialization for plumed plugin
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7571 c92efa57-630b-4861-b058-cf58834340f0
2011-03-11 15:08:19 +00:00
sbinnie
2d85ad6ad5
Added adaptive convergence threshold to the DFT like SCF cycles when performing an EXX calculation. conv_thr_init sets the inital convergence threshold used for the first two SCF cycles, then after that the threshold is set at conv_thr_multi * dexx each time V_exx is updated, untill the threshold is >= conv_thr. adaptive_thr turns this behaviour on or off.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7570 c92efa57-630b-4861-b058-cf58834340f0
2011-03-11 13:45:04 +00:00
obm
858ae0ff41
Text files explaining the input parameters
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7569 c92efa57-630b-4861-b058-cf58834340f0
2011-03-11 13:14:27 +00:00
obm
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
giannozz
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
dalcorso
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
marsamos
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
marsamos
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
marsamos
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
marsamos
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
marsamos
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
marsamos
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
degironc
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
degironc
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
obm
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
giannozz
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
giannozz
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
ccavazzoni
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
dalcorso
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
giannozz
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
giannozz
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
giannozz
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
giannozz
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
degironc
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
degironc
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
obm
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
obm
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
obm
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
degironc
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
giannozz
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
dalcorso
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
obm
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
dalcorso
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
dalcorso
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
sbinnie
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
giannozz
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
dalcorso
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
dalcorso
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
dalcorso
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
giannozz
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
dalcorso
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
dalcorso
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