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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
160252aae9
Removed some "spaghetti" dependencies. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2702 c92efa57-630b-4861-b058-cf58834340f0
2006-01-13 17:13:27 +00:00
ddd8ec9a28
Printing the atomic positions by "call output_tau( lmovecell)" at each dynamics iteration, so that the pwo2xsf.sh will be able to parse the pw.x output file and create an animated XSF file.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2695 c92efa57-630b-4861-b058-cf58834340f0
2006-01-12 11:23:48 +00:00
e6f2a72d34
Fixed and error in the initialization of finite temperature MD (PW only). C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2692 c92efa57-630b-4861-b058-cf58834340f0
2006-01-09 14:54:00 +00:00
c876c71335
Electron-phonon calculation with new algorithm works in parallel
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(but not yet with pools). New versions of q2r and matdyn added.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2690 c92efa57-630b-4861-b058-cf58834340f0
2006-01-05 19:02:22 +00:00
c7c23f08d3
Cleanup. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2689 c92efa57-630b-4861-b058-cf58834340f0
2006-01-05 17:30:30 +00:00
4376c19873
Fixed a bug in the potential extrapolation: the structure factors must be computed
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in any case when pot_order > 0. C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2688 c92efa57-630b-4861-b058-cf58834340f0
2006-01-05 17:29:59 +00:00
6986953ad7
Still SR/FR mixing.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2685 c92efa57-630b-4861-b058-cf58834340f0
2006-01-04 16:42:23 +00:00
e8d138642f
Cleanup. Some of the modifications suggested by G.Bussi implemented. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2683 c92efa57-630b-4861-b058-cf58834340f0
2006-01-04 01:31:41 +00:00
189444258a
The printed HOMO LUMO levels were not correct with fixed occupations.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2680 c92efa57-630b-4861-b058-cf58834340f0
2006-01-03 15:13:22 +00:00
55ea3e4930
input variables tot_magnetization and multiplicity were added to pw.x [silviu]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2675 c92efa57-630b-4861-b058-cf58834340f0
2006-01-01 12:16:46 +00:00
a09a59d8f6
variable tot_charge added to the input of pw.x [silviu]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2673 c92efa57-630b-4861-b058-cf58834340f0
2006-01-01 09:17:24 +00:00
8abd50bbf7
Minor cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2663 c92efa57-630b-4861-b058-cf58834340f0
2005-12-28 16:36:43 +00:00
748ce598af
oops...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2656 c92efa57-630b-4861-b058-cf58834340f0
2005-12-28 11:04:27 +00:00
4a6942f05a
Missing file added
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2655 c92efa57-630b-4861-b058-cf58834340f0
2005-12-28 11:03:38 +00:00
bce07fb8de
Electron-phonon calculation using Malgorzata's technique
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Still preliminary and undocumented
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2653 c92efa57-630b-4861-b058-cf58834340f0
2005-12-28 10:49:03 +00:00
9d56f1c6c9
Added the possibility to mix scalar relativistic and fully relativistic
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pseudopotentials with lspinorb=.true. (Still experimental)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2630 c92efa57-630b-4861-b058-cf58834340f0
2005-12-21 16:30:00 +00:00
3571a30d00
There was a copy of part of the splinelib module in PW/realus.f90.
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Now there is a single copy in splinelib, with a modified calling
sequence of 'spline'. There shouldn't be any side effects, but who
knows. Note that there are still two routines called 'spline' :
the other one is in PP/plotband.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2628 c92efa57-630b-4861-b058-cf58834340f0
2005-12-21 15:12:41 +00:00
6ae8a1e665
Obsolete variable removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2623 c92efa57-630b-4861-b058-cf58834340f0
2005-12-20 16:26:17 +00:00
a907073891
EXX should now work in parallel also for (nqx1,nqx2,nqx3) /= (1,1,1)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2607 c92efa57-630b-4861-b058-cf58834340f0
2005-12-19 13:00:38 +00:00
f40212be05
Cleanp. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2605 c92efa57-630b-4861-b058-cf58834340f0
2005-12-17 21:21:54 +00:00
bada3d414a
Other fixes related to the XML restart file. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2604 c92efa57-630b-4861-b058-cf58834340f0
2005-12-17 21:21:19 +00:00
2ad9db50c5
Stop by user request (prefix.EXIT) was not working for CP. Fixed and reorganised.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2602 c92efa57-630b-4861-b058-cf58834340f0
2005-12-17 17:40:37 +00:00
fdc4fcedfb
Fixed a bug in the restart procedure of variable-cell dynamics: after the swap of at with at_old
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the bg were not recalculated. Someone who really knows how vcmd works should check this fix.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2601 c92efa57-630b-4861-b058-cf58834340f0
2005-12-16 23:28:00 +00:00
993a67204a
Some other bugs in the XML data-file fixed. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2587 c92efa57-630b-4861-b058-cf58834340f0
2005-12-13 21:58:44 +00:00
27b407c2a3
Various fixes to the xml data-file (thanks to A.Ferretti).
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2583 c92efa57-630b-4861-b058-cf58834340f0
2005-12-13 14:45:35 +00:00
160837ee52
Bug in the MD output (PW only): the time step was printed out in ps instead of fs.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2575 c92efa57-630b-4861-b058-cf58834340f0
2005-12-09 16:01:45 +00:00
6fc5e4e8bc
EXX minor cleanup and parallel implementation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2573 c92efa57-630b-4861-b058-cf58834340f0
2005-12-09 13:08:33 +00:00
2c472f1a67
Fixed some bugs in the restarting procedure of meta-dynamics. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2570 c92efa57-630b-4861-b058-cf58834340f0
2005-12-09 03:50:04 +00:00
93832ebcfd
Constant temperature MD was corrupted by my recent modifications. Fixed.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2568 c92efa57-630b-4861-b058-cf58834340f0
2005-12-08 14:28:25 +00:00
d924777f3c
Small modifications. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2567 c92efa57-630b-4861-b058-cf58834340f0
2005-12-07 17:17:54 +00:00
61c7c9693e
Fixed some bugs in the parallel I/O of meta-dynamics.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2566 c92efa57-630b-4861-b058-cf58834340f0
2005-12-07 17:16:54 +00:00
bd5151b0a9
Extensive clean-up and reorganisation of meta-dynamics. The algorithm
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implemented is the one described in PRL 92, 17061 (2004) and, at present, only
works at zero temperature.
The restart files are now written in xml format and are saved ina sub-directory
of the main "save" directory.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2562 c92efa57-630b-4861-b058-cf58834340f0
2005-12-07 04:22:30 +00:00
giannozz