d87452fcbc
GIPAW should not depend on PH! I've just borrowed few routines.
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That was the origin of a lot of troubles. The routines in PH
use the PHCOM module, which was vastly *uninitialized*! We
should instead use the GIPAW_MODULE module. Please, do not tie us
again with PHONON! (D.C.)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3858 c92efa57-630b-4861-b058-cf58834340f0
2007-03-19 09:38:11 +00:00
d6d7d3e10d
Documentation updated, some XD1-related info added
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3857 c92efa57-630b-4861-b058-cf58834340f0
2007-03-19 09:32:10 +00:00
c60bb3da8e
Added missing files after yesterday's commit (sorry)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3856 c92efa57-630b-4861-b058-cf58834340f0
2007-03-19 09:14:21 +00:00
eca734eb3f
The check of output consistency is done on low-verbosity examples only.
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For high verbosity examples, daily_test checks the exit status of the
relative run_example script. C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3855 c92efa57-630b-4861-b058-cf58834340f0
2007-03-19 03:15:40 +00:00
f25ca0785e
Added a check on the exit status of each job executed by the script using
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the function check_failure.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3854 c92efa57-630b-4861-b058-cf58834340f0
2007-03-19 02:56:29 +00:00
107f6552c0
Added function to test the exit status of a job. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3853 c92efa57-630b-4861-b058-cf58834340f0
2007-03-19 02:40:53 +00:00
5741d7ba1f
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3852 c92efa57-630b-4861-b058-cf58834340f0
2007-03-19 01:22:28 +00:00
054e721960
Misc pseudopotential cleanup: upf_to_internal merged between CP and PW;
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PAW-related stuff extracted and put into the paw module; various checks
moved to more appropriate places; initialization of obsolete variables
lloc and lmax moved elsewhere; variable zp moved to uspp_param.
All PP-reading subroutines (too many) read zp, not zv; zv is set later.
Summary for pseudopotentials unified and purged of printout of
obsolete/unused/unset variables.
PW/readin.f90 renamed to something more suggestive of what it does
(PW/read_pseudo.f90). Module PW/upf_to_internal.f90 moved to Modules/,
routine upf2internal removed from CPV/read_pseudo.f90.
Harmless error in berry phase + a few bad formats in GIPAW fixed.
Dependencies and Makefiles updated.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3851 c92efa57-630b-4861-b058-cf58834340f0
2007-03-18 19:24:56 +00:00
d60c3be710
Added a check on the exit status of each job executed by the script. The test
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is interrupted if an error condition is encountered and the exit status of
the script is set to 1. The exit status of the script can be used to verify
whether somethig went wrong during the test. C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3850 c92efa57-630b-4861-b058-cf58834340f0
2007-03-15 15:43:27 +00:00
15d534e493
Fixed a problem introduced by recent changes to divide_et_impera. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3849 c92efa57-630b-4861-b058-cf58834340f0
2007-03-15 14:16:15 +00:00
ded7c1c4a5
Minor cleanup. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3848 c92efa57-630b-4861-b058-cf58834340f0
2007-03-15 02:27:04 +00:00
ca94801130
NEB and SMD were broken by recent changes to divide_et_impera. Fixed. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3847 c92efa57-630b-4861-b058-cf58834340f0
2007-03-15 02:25:40 +00:00
5aca8396b1
1) no need to write k+G vectors if wavefunctions are not collected
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2) option disk_io='none' implemented (sort of)
3) no need to write Ef for each k-point
4) Documentation updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3846 c92efa57-630b-4861-b058-cf58834340f0
2007-03-14 09:47:57 +00:00
e840c30952
Added support for electric field in general not orthorombic cells
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P.U.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3845 c92efa57-630b-4861-b058-cf58834340f0
2007-03-13 23:32:15 +00:00
d50d977408
Cleanup. Added a routine to remove the component of a generic vector orthogonal
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the the constrain hypersurface. C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3844 c92efa57-630b-4861-b058-cf58834340f0
2007-03-12 14:15:00 +00:00
de431d96db
Cleanup of debug statement. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3843 c92efa57-630b-4861-b058-cf58834340f0
2007-03-12 14:10:15 +00:00
ebaf17e04f
Added keyword (assume_isolated) to enable the direct calculation of Makov-Payne
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correction to the total energy at the end of a self-consistency. An estimate of
the vacuum level is also calculated so that eigenvalues can be properly aligned.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3842 c92efa57-630b-4861-b058-cf58834340f0
2007-03-12 13:50:45 +00:00
7230c4b7cd
- bug fix, exit condition in FPMD/NEB calculation
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when conv_elec = .false. and ttexit = .true.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3841 c92efa57-630b-4861-b058-cf58834340f0
2007-03-09 11:34:11 +00:00
b67639bc99
Possible restart problem in Neb due to insufficient format in restart file
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(Axel)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3840 c92efa57-630b-4861-b058-cf58834340f0
2007-03-07 12:30:48 +00:00
0ffdcccc5c
- removed unused subs.
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- clean-ups
- fix a bug in the computation of Center of Mass displacement
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3839 c92efa57-630b-4861-b058-cf58834340f0
2007-03-05 18:02:22 +00:00
f0d8b9f78e
- removed unused subroutines
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- clean-ups
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3838 c92efa57-630b-4861-b058-cf58834340f0
2007-03-05 17:59:55 +00:00
78b2711efa
Velocity rescaling cleanup. There are different keywords for different
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kinds of rescaling. The plain 'rescaling' is performed whenever the
difference between the actual and target T exceeds a given value (tolp).
This is the same for all cases: CP and PW, both fixed- and variable-cell
MD. The previous rescalings of PW get different names:
rescale-v, rescale-T, reduce-T (suggestions for better names are welcome).
The usage of 'tolp' in variable-cell MD is changed and aligned to the
definition used in fixed-cell MD and in CP. Documentation corrected and
updated. Note that the 'langevin' thermostat mentioned in the code is
still undocumented and maybe not implemented.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3837 c92efa57-630b-4861-b058-cf58834340f0
2007-03-05 10:38:15 +00:00
42e937f196
- unused subroutine removed
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- more interfaces
- cp/fpmd "from_restart" merged
- cp/fpmd "movecell" merged
- clean-ups
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3836 c92efa57-630b-4861-b058-cf58834340f0
2007-03-05 10:16:05 +00:00
b08fadb543
- clean-up, unused subroutines removed,
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more comments and source readability
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3835 c92efa57-630b-4861-b058-cf58834340f0
2007-03-05 09:56:01 +00:00
cfa6d47fd5
- clean-up, unused keyword removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3834 c92efa57-630b-4861-b058-cf58834340f0
2007-03-05 09:49:38 +00:00
6a87492470
Unused variable 'filelph' removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3833 c92efa57-630b-4861-b058-cf58834340f0
2007-03-05 09:31:51 +00:00
1311ac8315
Option "lnscf=.true." ws not working
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3832 c92efa57-630b-4861-b058-cf58834340f0
2007-03-01 14:11:36 +00:00
443a813ac1
Misleading error message corrected
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3831 c92efa57-630b-4861-b058-cf58834340f0
2007-03-01 11:35:39 +00:00
50055a537b
- clean-up, removed a debug printing of ionic forces on unit 26
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3830 c92efa57-630b-4861-b058-cf58834340f0
2007-03-01 09:54:03 +00:00
941f49a0dc
- more informative error message
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3829 c92efa57-630b-4861-b058-cf58834340f0
2007-03-01 09:52:12 +00:00
72f7024581
Added yet another velocity rescaling, following a recipes by
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Berendsen et al (see Eq. 7.59 of Allen-Tildesley):
ion_temperature='berendsen' + yet another input parameter t_rise (in ps)
Fixed (I think) another case of rescaling (delta T > 0)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3828 c92efa57-630b-4861-b058-cf58834340f0
2007-02-28 18:26:11 +00:00
debaa7e0ff
- again LDA+U
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3827 c92efa57-630b-4861-b058-cf58834340f0
2007-02-28 18:23:37 +00:00
3e4873d52b
- fix for LDA+U contribution to the forces
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- clean-ups in init and restart
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3826 c92efa57-630b-4861-b058-cf58834340f0
2007-02-28 17:54:38 +00:00
0f87e3f8c0
Axel's suggested flags for ifort v.9 + mkl is now correctly implemented
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but temporarily disabled - apparently it doesn't work in some cases
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3825 c92efa57-630b-4861-b058-cf58834340f0
2007-02-28 17:08:31 +00:00
c37e3e8023
- bug fix, the subroutine was not working if empty_states_nbnd > nbnd
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3824 c92efa57-630b-4861-b058-cf58834340f0
2007-02-28 14:36:57 +00:00
f59575530e
Cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3823 c92efa57-630b-4861-b058-cf58834340f0
2007-02-27 16:57:56 +00:00
5c26f72021
Second attempt to implement Axel's suggested flags for ifort v.9 + mkl
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3822 c92efa57-630b-4861-b058-cf58834340f0
2007-02-27 16:57:37 +00:00
955440b34b
It is safe to initialize io_level
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3821 c92efa57-630b-4861-b058-cf58834340f0
2007-02-27 16:55:59 +00:00
6dbd55505b
- bug fix, metal part
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3820 c92efa57-630b-4861-b058-cf58834340f0
2007-02-27 10:00:57 +00:00
e255615328
- more merging: now there is only one dforce routine.
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- developing: some input parameters damped to file qe_input.xml
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3819 c92efa57-630b-4861-b058-cf58834340f0
2007-02-26 14:48:03 +00:00
3cce1b4cbc
- small clean-up
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3818 c92efa57-630b-4861-b058-cf58834340f0
2007-02-26 14:42:21 +00:00
985fa72b69
- pw_export input documented
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3817 c92efa57-630b-4861-b058-cf58834340f0
2007-02-26 14:41:16 +00:00
2627a2a3fb
- new module that will be used to dump the input
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parameters and input layout to an XML file.
This is useful for building interfaces (especially web-based) to QE
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3816 c92efa57-630b-4861-b058-cf58834340f0
2007-02-26 14:40:33 +00:00
24d9b6f9e4
If lgamma=.true., find_mode_sym writes a label to identify
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infrared (I), Raman (R) or infrared+Raman (I+R) active modes.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3815 c92efa57-630b-4861-b058-cf58834340f0
2007-02-24 14:51:00 +00:00
50d7de6418
Trying to stay up-to-date with the recent CVS changes. Gipaw compiles
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cleanly but doesn't not working at all!
I give up: I'm going in vacation for the next few days. (D.C.)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3814 c92efa57-630b-4861-b058-cf58834340f0
2007-02-23 15:32:08 +00:00
542c94701f
Removed! new version is totally different. (D.C.)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3813 c92efa57-630b-4861-b058-cf58834340f0
2007-02-23 15:28:20 +00:00
2896bbf712
Small changes. Trying to stay in touch with the latest
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CVS developements. (D.C.)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3812 c92efa57-630b-4861-b058-cf58834340f0
2007-02-23 11:42:03 +00:00
3c1e04969f
Write to memory enabled (disk_io='low' or 'none')
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3811 c92efa57-630b-4861-b058-cf58834340f0
2007-02-22 15:22:08 +00:00
6f8c1fbe53
reduce_io (logical) replaced by io_level (integer)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3810 c92efa57-630b-4861-b058-cf58834340f0
2007-02-22 11:22:57 +00:00
a695a60e60
PH: reduce_io moved into control_ph
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Updated control_flags module saved: CP will not compile otherwise
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3809 c92efa57-630b-4861-b058-cf58834340f0
2007-02-22 10:34:43 +00:00
ceresoli