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
ce10c8550c
reduce_io => tksw; unused variable tvlocw removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3808 c92efa57-630b-4861-b058-cf58834340f0
2007-02-22 08:45:23 +00:00
6e7e12382e
efg removed from Makefile. (D.C.)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3807 c92efa57-630b-4861-b058-cf58834340f0
2007-02-22 08:41:22 +00:00
0116b4e4c4
oops, configure confusion ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3806 c92efa57-630b-4861-b058-cf58834340f0
2007-02-22 08:08:33 +00:00
b0865840b8
Moved inside '../GIPAW'
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apsi
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3805 c92efa57-630b-4861-b058-cf58834340f0
2007-02-22 05:14:59 +00:00
4683093464
One array not allocated properly
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apsi
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3804 c92efa57-630b-4861-b058-cf58834340f0
2007-02-21 17:04:19 +00:00
f70b7dc57e
Changed the data types in the PAW reconstruction; now there is one major
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data type for a species and an array to store this data for all species.
Seems to compile and run 'pw.x' correctly, some other problem in GIPAW/NMR...?
apsi
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3803 c92efa57-630b-4861-b058-cf58834340f0
2007-02-21 16:54:18 +00:00
6854007dd6
Keep same ordering of G-vectors both at k and k+q. (D.C.)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3802 c92efa57-630b-4861-b058-cf58834340f0
2007-02-21 14:44:05 +00:00
94dd1ce6d2
io_files repeated in ONLY list (D.C.)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3801 c92efa57-630b-4861-b058-cf58834340f0
2007-02-21 14:42:24 +00:00
0a862b7402
Added possibility (not yet activated) of keeping wavefunctions in memory.
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File buffers.f90 contains replacements - with different names and syntax -
for diropn (open_buffer) and davcio (get_buffer, save_buffer). If you have
better names, please go ahead. Works for a single buffer right now.
Pitfalls: nwordwfc is now defined as the number of complex words, no longer
of real words, but only in PW/, so mixing routines from PW with routines from
other codes may run into trouble (although I didn't see any side effect).
Restart may no longer work in some specific cases.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3800 c92efa57-630b-4861-b058-cf58834340f0
2007-02-21 13:01:31 +00:00
d654a566a7
Compilation of VIB removed from Makefile. TODO updated.
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configure updated following Axel's suggestion on semi-static linking
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3799 c92efa57-630b-4861-b058-cf58834340f0
2007-02-21 12:44:17 +00:00
e2ca4e0f64
Removed the temporary hack to run with unequal number of
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k-point per pool. Tested with MPICH. (D.C.)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3798 c92efa57-630b-4861-b058-cf58834340f0
2007-02-21 10:51:12 +00:00
35bdbe290e
Better(?) memory statistics. Unfortunately every libc fills in different
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struct mallinfo fields. Tested in Linux and AIX. (D.C.)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3797 c92efa57-630b-4861-b058-cf58834340f0
2007-02-21 09:15:19 +00:00
467f1cf5b1
Re-added check on exit condition in a safe case
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3796 c92efa57-630b-4861-b058-cf58834340f0
2007-02-19 15:48:39 +00:00
880ff250b7
Yet another problem with phonon + pools + lsda + wf_collect solved (maybe).
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The solution is not especially satisfactory but it seems to work.
Calls to "check_stop_now" removed from c_bands. They are likely to
interfere with neb in a scf calculation; with phonons in a nscf calculation;
it is very unlikely that they will be useful in a band structure calculation.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3795 c92efa57-630b-4861-b058-cf58834340f0
2007-02-19 15:15:45 +00:00
7059ece72a
More phonon-with-pool problems
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3794 c92efa57-630b-4861-b058-cf58834340f0
2007-02-19 11:16:43 +00:00
e59a041ceb
Introduced a new input variable lkpoint_dir. If .false. it does not open
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a new directory for each k point.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3793 c92efa57-630b-4861-b058-cf58834340f0
2007-02-19 09:21:42 +00:00
73d9b28f61
Incorrect phonons with pools and lsda fixed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3792 c92efa57-630b-4861-b058-cf58834340f0
2007-02-18 16:39:14 +00:00
f4d85e0a24
Phonon dispersions were no longer working after last change to pools
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3791 c92efa57-630b-4861-b058-cf58834340f0
2007-02-18 16:37:41 +00:00
bfa88711b0
Printout of allocated memory added, warning message about non converged
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eigenvalues made less dramatic
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3790 c92efa57-630b-4861-b058-cf58834340f0
2007-02-16 14:57:29 +00:00
400cfcd37b
Two meta-gga variables were not deallocated at the end of the run
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(clean_pw). This was causing "already already deallocated" errors.
A third variable was not used at all and has been removed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3789 c92efa57-630b-4861-b058-cf58834340f0
2007-02-16 13:42:48 +00:00
17dae0696b
Updated after last change (nks => nkstot)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3788 c92efa57-630b-4861-b058-cf58834340f0
2007-02-15 16:11:07 +00:00
1414be8bc9
Pool/k-points minor cleanup:
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"nkstot" is always the total number of k-points, summed on all pools;
"nks" is defined only after pools are initialized and is the number of
k-points on the current pool. Previously there was some confusion due
to the redefinition of nks. It seems to work with no side effects, but
- it is untested for EXX
- the X phonon in Ni (example 2) does not work, but it doesn't seem
to be related with this change
The commented lines in h_psi_meta made compilation fail on sp5.
How this was happening I don't know: it must be related to the
pre-processing of CMPLX (see include/f_defs,h). Maybe we should
get rid of it. In the meantime I removed the offending lines.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3787 c92efa57-630b-4861-b058-cf58834340f0
2007-02-15 15:05:01 +00:00
8ff3787b51
Dependencies + minor things updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3786 c92efa57-630b-4861-b058-cf58834340f0
2007-02-15 11:53:18 +00:00
09bf6a7e43
Makefile updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3785 c92efa57-630b-4861-b058-cf58834340f0
2007-02-15 11:51:27 +00:00
d3b89d58dd
Syntax used in a few places to split lines was not accepted by all compilers.
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Makefile updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3784 c92efa57-630b-4861-b058-cf58834340f0
2007-02-15 11:46:39 +00:00
f4ce0c52e9
Incorrect call fixed (courtesy of Javad)
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Makefile and dependencies updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3783 c92efa57-630b-4861-b058-cf58834340f0
2007-02-14 17:02:32 +00:00
4083d3f0f1
Bug fix: problems with different number of k points on different pools.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3782 c92efa57-630b-4861-b058-cf58834340f0
2007-02-14 13:38:00 +00:00
bf6cdc5634
elimination from CPV/metaxc.f90 of code non-specific parts that have been
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moved to Modules/metagga.f90
stefano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3781 c92efa57-630b-4861-b058-cf58834340f0
2007-02-14 08:51:32 +00:00
9c52e10ee9
missing file in the last commit. sorry.
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stefano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3780 c92efa57-630b-4861-b058-cf58834340f0
2007-02-14 08:40:23 +00:00
42a12efcc8
The Meta-GGA available on cp.x has been ported to pw.x: scf and forces,
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while stress must still be done. So far, NC PP only.
SdG + Koichiro Umemoto
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3779 c92efa57-630b-4861-b058-cf58834340f0
2007-02-13 21:39:20 +00:00
d2634693b8
Minor configure updates for nec
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3778 c92efa57-630b-4861-b058-cf58834340f0
2007-02-13 15:38:19 +00:00
b9509157c4
Documentation updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3777 c92efa57-630b-4861-b058-cf58834340f0
2007-02-13 15:37:29 +00:00
66ed791360
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3776 c92efa57-630b-4861-b058-cf58834340f0
2007-02-13 10:42:55 +00:00
a60c0573f4
There isn't a strong reason to try a different compiler for F77 and
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F90. In at least some cases (eg F90=g95), this may create problems.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3775 c92efa57-630b-4861-b058-cf58834340f0
2007-02-09 12:42:37 +00:00
77f38c1e1f
- bug fix in metal part
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3774 c92efa57-630b-4861-b058-cf58834340f0
2007-02-09 09:23:17 +00:00
9757315242
gaussian broadening range used in el-ph calculation reduced by a
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factor of 2: it was too big. Dependencies updated.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3773 c92efa57-630b-4861-b058-cf58834340f0
2007-02-08 16:35:56 +00:00
4a8073abbf
Documentation update.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3772 c92efa57-630b-4861-b058-cf58834340f0
2007-02-08 16:10:24 +00:00
c9174d2332
Added an example of phonon calculation with spin-orbit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3771 c92efa57-630b-4861-b058-cf58834340f0
2007-02-08 14:19:14 +00:00
5b20f12bd4
Compatibility with the previous changes.
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Please note: cgsolve_all has a new argument. It is last one and should be set
to 1 in the standard case.
star_q has two new arguments. The last two are logical and should be set
to .false. in the standard case.
If you use these two routines and I have not found your routine, please update.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3770 c92efa57-630b-4861-b058-cf58834340f0
2007-02-08 13:57:01 +00:00
a8ba1f7888
Phonon in the noncollinear spin-orbit case. A missing routine.
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(All this is very experimental).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3769 c92efa57-630b-4861-b058-cf58834340f0
2007-02-08 13:45:34 +00:00
7c129ee46c
Phonon in the noncollinear and spin-orbit case. Routines with more complex
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changes.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3768 c92efa57-630b-4861-b058-cf58834340f0
2007-02-08 13:40:53 +00:00
16edbc1adc
Phonon in the noncollinear and spin-orbit case. New routines.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3767 c92efa57-630b-4861-b058-cf58834340f0
2007-02-08 13:17:38 +00:00
69c1fd137a
Phonon in the noncollinear and spin-orbit case. Routines with small changes.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3766 c92efa57-630b-4861-b058-cf58834340f0
2007-02-08 13:07:07 +00:00
cfef6c3be5
Phonon in the noncollinear and spin-orbit case. Changes in PW.
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angle1, angle2 and starting_magnetization are saved in the punch file.
The transformation of angle1 and angle2 to radiants is done in input.f90.
Clean_up of sum_band.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3765 c92efa57-630b-4861-b058-cf58834340f0
2007-02-08 12:47:41 +00:00
f4b24be5e8
I/O reduction for non-scf and electric-field calculations.
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I am not especially happy with the way it is achieved but
couldn't find anything better.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3764 c92efa57-630b-4861-b058-cf58834340f0
2007-02-08 11:59:13 +00:00
e0a4d3df06
In the triclinic case (ibrav=1) the translation from traditional cell
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parameters a, b, c, cosab, cosac, cosbc, to celldm was not correct.
Documentation updated. Courtesy of Marco Fornari.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3763 c92efa57-630b-4861-b058-cf58834340f0
2007-02-08 11:08:48 +00:00
f7080e7e39
example 19 updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3762 c92efa57-630b-4861-b058-cf58834340f0
2007-02-08 10:58:12 +00:00
205056da68
Example 18 updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3761 c92efa57-630b-4861-b058-cf58834340f0
2007-02-08 10:56:45 +00:00
3ce327cb5f
example 13 updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3760 c92efa57-630b-4861-b058-cf58834340f0
2007-02-08 10:54:52 +00:00
giannozz