368c35e546
- fixed allocation of lambda to meet new array arguments
...
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
50ae06d1d7
Restart with new format works (sort of: charge density and wavefunctions
...
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
151eea3732
- lambda changed to meet the change in CPV
...
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
3c8bbee2b2
*** empty log message ***
...
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
c69c27bf01
Metadynamics example adapted to new input. C.S.
...
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
4e04300a3f
Doc updated. C.S.
...
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
07fe6e0fa4
New denomination of constraint types (now an identification string is used instead of
...
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
97266d8bd4
Documentation updated
...
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
d07b0cf31a
documentation for preprocessing updated
...
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
44aa98ae4d
Masses read from input by ph.x were overwritten by masses read from data file
...
(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
8569dd18ba
tolerant_cft3 is no longer needed
...
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
7875126e68
Added missing dependencies for IBM SP3
...
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
eaad67549e
fixed a typo in the documentation. [silviu]
...
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
04829cc556
- Version number updated to 3.1
...
- 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
d2513b2a6f
Cleanup of preprocessing stuff in include files, documentation updated
...
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
821c0ff4cf
Since celldm are written to the restart file and used by some postprocessing
...
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.
...
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
18b9e59a71
Updated version of the script for automatic testing
...
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
396106ec20
Added a missing broadcast. C.S.
...
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
2c469d3057
Cleanup. C.S.
...
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
a5eeeee8c5
All functions used to generate random number collected in a single module. Added two routines
...
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
baa0ab16e4
Program ev converted to f90. C.S.
...
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
fa97e95c4e
Script updated. C.S.
...
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
9030bfc5d3
Energies used for PP generation are correctly written to the header
...
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
fe1fe465c7
Misc cleanud and removal of old/obsolete/mysterious preprocessing
...
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
0b8cdf4209
- bug fix, reading and writing wavefunctions when SIC is used
...
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
afc0e2f5e2
Makefile updated to reflect recent changes (dynamics.o => dynamics_module.o)
...
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
6a254fb1c2
Projwfc generalized to noncollinear and spin-orbit cases (still experimental).
...
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
9f624554e6
- bug fix, statement out of order
...
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
265daacb70
- bug fix for parallel build
...
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
52a5ed0f75
Ry vs cm^(-1) confusion introduced by recent changes - cleaned up
...
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
c8472f5984
Calculation of planar averages of wavefunctions moved out of pp.x
...
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
38e2bfcc67
Another fix for new format: USPP was not correctly set
...
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)
...
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
...
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
...
__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
094b7934c3
Fixed-format reads in UPF modules replaced by free-format reads:
...
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
5056a0fd5a
Fixed some bugs introduced in the metadynamics by the recent modifications.
...
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
...
- 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
1910794888
Added Makefile for cray-xt3 machine (courtesy of Axel Kohlmeyer)
...
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
a00df3c266
... oops
...
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
96129c3fe7
Metadynamics cleanup. C.S.
...
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.
...
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.
...
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
d7601b84e0
Removed a couple of "spaghetti" dependencies. C.S.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2701 c92efa57-630b-4861-b058-cf58834340f0
2006-01-13 17:10:46 +00:00
c31df6f6f0
Documentation update
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2700 c92efa57-630b-4861-b058-cf58834340f0
2006-01-13 16:27:28 +00:00
80ad81b265
1) phonon: workaround for serious bug in parallel execution
...
(waiting for a better solution)
2) time_max => max_second : bad name but the same everywhere
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2699 c92efa57-630b-4861-b058-cf58834340f0
2006-01-13 15:38:56 +00:00
ec9478d16c
Module "qrl" no longer needed, removed
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2698 c92efa57-630b-4861-b058-cf58834340f0
2006-01-13 13:53:35 +00:00
9d4b0c3387
Do not allocate large arrays that are not used with fixed cell
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2697 c92efa57-630b-4861-b058-cf58834340f0
2006-01-12 21:03:17 +00:00
5720bd6efb
Do not save binaries and libraries in iotk with 'make tar'
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2696 c92efa57-630b-4861-b058-cf58834340f0
2006-01-12 19:39:55 +00:00
cavazzon