giannozz
8eda231bbb
- Variable cell: use Cesar Da Silva's version of the damping algorithm
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(he claims it is more tested); documentation updated (sort of)
- routines find_free_unit, delete_if_present, moved from 'parser'
to 'io_files' (it is a more natural place)
- routines int_to_char moved from 'parser' to flib/ (it is quite
unrelated with the rest of the module)
- routine trimcheck moved from flib/ to 'io_files' (more natural place)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2753 c92efa57-630b-4861-b058-cf58834340f0
2006-02-01 17:56:16 +00:00
giannozz
584b169835
oops...call to write_bz needed to be updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2752 c92efa57-630b-4861-b058-cf58834340f0
2006-02-01 07:56:53 +00:00
giannozz
a2d1c4dc84
Info on k-point grid is needed by electron-phonon calculation with
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Malgorzata's algorithm
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2751 c92efa57-630b-4861-b058-cf58834340f0
2006-01-31 21:49:33 +00:00
dalcorso
85d932cbc3
Planar average generalized to the non collinear case.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2750 c92efa57-630b-4861-b058-cf58834340f0
2006-01-31 17:49:36 +00:00
giannozz
0d6fa99b88
Added check on the presence of a slash at the end of outdir everywhere.
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Since it is done in 100 places, I added a small function 'trimcheck'
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2749 c92efa57-630b-4861-b058-cf58834340f0
2006-01-31 17:22:28 +00:00
degironc
b90b02f52b
documentation update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2748 c92efa57-630b-4861-b058-cf58834340f0
2006-01-31 14:54:33 +00:00
giannozz
eec82757b4
Bug with new restart and noncolinear case fixed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2747 c92efa57-630b-4861-b058-cf58834340f0
2006-01-31 14:17:53 +00:00
cavazzon
368c35e546
- fixed allocation of lambda to meet new array arguments
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2746 c92efa57-630b-4861-b058-cf58834340f0
2006-01-31 09:14:54 +00:00
giannozz
50ae06d1d7
Restart with new format works (sort of: charge density and wavefunctions
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are not yet read from xml file) in parallel execution
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2745 c92efa57-630b-4861-b058-cf58834340f0
2006-01-30 16:17:30 +00:00
cavazzon
151eea3732
- lambda changed to meet the change in CPV
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2744 c92efa57-630b-4861-b058-cf58834340f0
2006-01-30 09:13:36 +00:00
cavazzon
3c8bbee2b2
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2743 c92efa57-630b-4861-b058-cf58834340f0
2006-01-29 16:43:06 +00:00
sbraccia
c69c27bf01
Metadynamics example adapted to new input. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2742 c92efa57-630b-4861-b058-cf58834340f0
2006-01-28 23:06:13 +00:00
sbraccia
4e04300a3f
Doc updated. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2741 c92efa57-630b-4861-b058-cf58834340f0
2006-01-28 22:36:47 +00:00
sbraccia
07fe6e0fa4
New denomination of constraint types (now an identification string is used instead of
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an index). Removed the two cases constrained_verlet and constrained_damp: a constrained
dynamics is automatically done if the CONSTRAINTS card is present. Added a keyword to
monitor the value of the constraints during the simulation. In this case the constraints are
not imposed.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2740 c92efa57-630b-4861-b058-cf58834340f0
2006-01-28 22:35:48 +00:00
giannozz
97266d8bd4
Documentation updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2739 c92efa57-630b-4861-b058-cf58834340f0
2006-01-27 18:14:18 +00:00
giannozz
d07b0cf31a
documentation for preprocessing updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2738 c92efa57-630b-4861-b058-cf58834340f0
2006-01-27 18:12:45 +00:00
giannozz
44aa98ae4d
Masses read from input by ph.x were overwritten by masses read from data file
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(new format). The latter are now used only if masses are not read from input.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2737 c92efa57-630b-4861-b058-cf58834340f0
2006-01-27 14:21:31 +00:00
giannozz
8569dd18ba
tolerant_cft3 is no longer needed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2736 c92efa57-630b-4861-b058-cf58834340f0
2006-01-27 13:13:48 +00:00
kkudin
7875126e68
Added missing dependencies for IBM SP3
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Kostya
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2734 c92efa57-630b-4861-b058-cf58834340f0
2006-01-26 23:35:50 +00:00
silviu
eaad67549e
fixed a typo in the documentation. [silviu]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2733 c92efa57-630b-4861-b058-cf58834340f0
2006-01-26 23:13:44 +00:00
giannozz
04829cc556
- Version number updated to 3.1
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- Changed format when writing a copy of the UPF file: for some reason
the free format adds an initial blank character, causing the program
to fail when reading (in fixed format) additional info for spin-orbit.
Format A is now used when writing, free format when reading. (AdC)
- More preprocessing cleanup and documentation: anybody having access
to weird machines is kindly requested to verify if things work
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2732 c92efa57-630b-4861-b058-cf58834340f0
2006-01-26 16:42:14 +00:00
giannozz
d2513b2a6f
Cleanup of preprocessing stuff in include files, documentation updated
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Who knows what the __GNU_LINK stuff was used for?
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2731 c92efa57-630b-4861-b058-cf58834340f0
2006-01-26 13:08:28 +00:00
giannozz
821c0ff4cf
Since celldm are written to the restart file and used by some postprocessing
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codes, they should be read as well. Not sure this is the best thing to do
(they should be used only as input data) but at least it fixes stm images
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2730 c92efa57-630b-4861-b058-cf58834340f0
2006-01-25 18:22:59 +00:00
sbraccia
0155b790f7
Added an input variable to specify the convergence threshold for variable-cell relaxations.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2729 c92efa57-630b-4861-b058-cf58834340f0
2006-01-25 13:33:56 +00:00
giannozz
18b9e59a71
Updated version of the script for automatic testing
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2728 c92efa57-630b-4861-b058-cf58834340f0
2006-01-25 09:39:04 +00:00
sbraccia
396106ec20
Added a missing broadcast. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2727 c92efa57-630b-4861-b058-cf58834340f0
2006-01-25 04:28:00 +00:00
sbraccia
2c469d3057
Cleanup. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2726 c92efa57-630b-4861-b058-cf58834340f0
2006-01-25 04:27:07 +00:00
sbraccia
a5eeeee8c5
All functions used to generate random number collected in a single module. Added two routines
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random numbers from a normal distribution.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2725 c92efa57-630b-4861-b058-cf58834340f0
2006-01-25 04:24:49 +00:00
sbraccia
baa0ab16e4
Program ev converted to f90. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2724 c92efa57-630b-4861-b058-cf58834340f0
2006-01-25 04:20:18 +00:00
sbraccia
fa97e95c4e
Script updated. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2723 c92efa57-630b-4861-b058-cf58834340f0
2006-01-25 04:18:46 +00:00
giannozz
9030bfc5d3
Energies used for PP generation are correctly written to the header
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of the UPF file
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2722 c92efa57-630b-4861-b058-cf58834340f0
2006-01-24 18:37:56 +00:00
giannozz
fe1fe465c7
Misc cleanud and removal of old/obsolete/mysterious preprocessing
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2721 c92efa57-630b-4861-b058-cf58834340f0
2006-01-24 15:54:22 +00:00
cavazzon
0b8cdf4209
- bug fix, reading and writing wavefunctions when SIC is used
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2720 c92efa57-630b-4861-b058-cf58834340f0
2006-01-23 14:13:55 +00:00
giannozz
afc0e2f5e2
Makefile updated to reflect recent changes (dynamics.o => dynamics_module.o)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2719 c92efa57-630b-4861-b058-cf58834340f0
2006-01-23 11:45:28 +00:00
dalcorso
6a254fb1c2
Projwfc generalized to noncollinear and spin-orbit cases (still experimental).
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Contributed by R. Mazzarello.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2718 c92efa57-630b-4861-b058-cf58834340f0
2006-01-20 14:28:51 +00:00
cavazzon
9f624554e6
- bug fix, statement out of order
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2717 c92efa57-630b-4861-b058-cf58834340f0
2006-01-20 13:34:53 +00:00
cavazzon
265daacb70
- bug fix for parallel build
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2716 c92efa57-630b-4861-b058-cf58834340f0
2006-01-20 13:30:51 +00:00
giannozz
52a5ed0f75
Ry vs cm^(-1) confusion introduced by recent changes - cleaned up
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2715 c92efa57-630b-4861-b058-cf58834340f0
2006-01-20 10:16:11 +00:00
giannozz
c8472f5984
Calculation of planar averages of wavefunctions moved out of pp.x
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into a separate code (plan_avg.x). Output file should be the same.
Completely untested: it compiles, no warranty that it works!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2714 c92efa57-630b-4861-b058-cf58834340f0
2006-01-19 17:59:10 +00:00
giannozz
38e2bfcc67
Another fix for new format: USPP was not correctly set
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2713 c92efa57-630b-4861-b058-cf58834340f0
2006-01-19 15:44:56 +00:00
giannozz
e7a25c1ae2
Another fix for new restart (lsda case was not working)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2712 c92efa57-630b-4861-b058-cf58834340f0
2006-01-19 13:46:11 +00:00
giannozz
752f5a0846
Missing broadcast causing crash in phonon with new restart and parallel
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execution. There are for sure others: results are incorrect.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2711 c92efa57-630b-4861-b058-cf58834340f0
2006-01-18 18:10:02 +00:00
giannozz
cbb7a98e56
Various fixes for the new file format. Now this is the default unless
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__OLDPUNCH is defined. The norm-conserving phonon code should work, but
the USPP case doesn't, and likely many postprocessings as well.
Workaround for ifort crashes in gradcorr.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2710 c92efa57-630b-4861-b058-cf58834340f0
2006-01-18 17:20:40 +00:00
giannozz
094b7934c3
Fixed-format reads in UPF modules replaced by free-format reads:
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the new file format wrote a copy of PPs in a slightly different UPF format
that was not correctly read, thus leading to wrong results in phonon ...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2709 c92efa57-630b-4861-b058-cf58834340f0
2006-01-18 16:15:26 +00:00
sbraccia
5056a0fd5a
Fixed some bugs introduced in the metadynamics by the recent modifications.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2708 c92efa57-630b-4861-b058-cf58834340f0
2006-01-17 16:52:56 +00:00
giannozz
98c63ca797
- Miscellaneous fixes of compilation errors left after last changes
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- support for cray-xt3 (courtesy of Axel Kohlmeyer)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2707 c92efa57-630b-4861-b058-cf58834340f0
2006-01-15 20:18:53 +00:00
giannozz
1910794888
Added Makefile for cray-xt3 machine (courtesy of Axel Kohlmeyer)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2706 c92efa57-630b-4861-b058-cf58834340f0
2006-01-15 20:06:03 +00:00
sbraccia
a00df3c266
... oops
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2705 c92efa57-630b-4861-b058-cf58834340f0
2006-01-13 19:41:29 +00:00
sbraccia
96129c3fe7
Metadynamics cleanup. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2704 c92efa57-630b-4861-b058-cf58834340f0
2006-01-13 17:27:11 +00:00
sbraccia
5297687e74
Routines and variables used for molecular dynamics in PWscf merged into a single module.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2703 c92efa57-630b-4861-b058-cf58834340f0
2006-01-13 17:25:42 +00:00