c81fb61ef2
Some comments in the phonon code updated. References to the formulas in notes
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substituted with references to the formulas in PRB 64, 235118 (2001).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5401 c92efa57-630b-4861-b058-cf58834340f0
2009-02-12 08:56:50 +00:00
0be50d26ca
Dependencies updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5400 c92efa57-630b-4861-b058-cf58834340f0
2009-02-12 08:24:03 +00:00
5292d83a82
Unused routines removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5399 c92efa57-630b-4861-b058-cf58834340f0
2009-02-12 08:22:16 +00:00
d3ebcd964d
additions to makefile files needed by the new DFT+DMFT part
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5398 c92efa57-630b-4861-b058-cf58834340f0
2009-02-12 08:09:57 +00:00
83f2bfae65
new files and modifications needed to extract a TB hamiltonian in order to
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perform a DFT+DMFT calculation.
contributed by Dmtry Korotin, V.I. Anisimov, N. Binggeli et al.
The DMFT part will be loaded separately into QE-forge.
SdG
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5397 c92efa57-630b-4861-b058-cf58834340f0
2009-02-12 08:07:11 +00:00
9131c8887c
Explicit statement that unshifted grids are needed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5396 c92efa57-630b-4861-b058-cf58834340f0
2009-02-10 17:36:15 +00:00
99db3df946
Minor change and suggestions by Karoly Nemeth about pw2casino
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5395 c92efa57-630b-4861-b058-cf58834340f0
2009-02-10 15:18:50 +00:00
58b73a974f
Real-space calculation of Q(r) had a bug that becomes apparent only with v.2
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UPF pseudopotentials (qfunc not allocated for non-ultrasoft pp)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5394 c92efa57-630b-4861-b058-cf58834340f0
2009-02-10 15:15:30 +00:00
2130704503
Moved the initialisation of 'paw_recon[nsp]' into a new location where it
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is more logical and easier to catch errors. Thanks to error report from
Christos Gougoussis and Matteo Calandra (IMPMC, Paris).
apsi = Ari P Seitsonen
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5393 c92efa57-630b-4861-b058-cf58834340f0
2009-02-09 17:01:29 +00:00
758e688875
Less alarmistic message when atomic wavefunction are renormalized.
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Reminder: never ever write "WARNING" on output without a good reason
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5392 c92efa57-630b-4861-b058-cf58834340f0
2009-02-09 16:58:31 +00:00
f0212fe24c
Problem with compilation.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5391 c92efa57-630b-4861-b058-cf58834340f0
2009-02-09 08:27:54 +00:00
9de3f198a0
Bug fix: missing broadcast of the frequencies.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5390 c92efa57-630b-4861-b058-cf58834340f0
2009-02-08 17:48:46 +00:00
07d2f0d835
Phonon cleanup. The reading of the recover file is done by a single routine.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5389 c92efa57-630b-4861-b058-cf58834340f0
2009-02-08 17:27:46 +00:00
ec97e29ebd
Bug fix: the phonon recover with modenum /= 0 was not working any more.
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This bug was introduced in the cvs version on 01 Sep, 2008.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5388 c92efa57-630b-4861-b058-cf58834340f0
2009-02-08 17:14:59 +00:00
07f7a868e7
Bug fix: the phonon recover with US-PPs was not working any more. This bug was
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introduced in the cvs version on Sep. 18, 2008.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5387 c92efa57-630b-4861-b058-cf58834340f0
2009-02-08 17:06:29 +00:00
8cab67540f
First attempt towards an easier to plot format for atomic pseudo-wavefunctions.
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Not sure it works in all cases, though. The format of file_wavefunctionsps
is basically unchanged, but all-electron wavefunctions are added in the
right side of the file, with the same ordering and lables
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5386 c92efa57-630b-4861-b058-cf58834340f0
2009-02-06 18:17:17 +00:00
3649fd5ac8
Last commit broke metadynamics - should be fixed now. Anybody knowing
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what the option 'phase_space' is supposed to do, and whether it can be
used independently of metadynamics?
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5385 c92efa57-630b-4861-b058-cf58834340f0
2009-02-05 16:17:45 +00:00
5367f42e42
More explicit error message
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5384 c92efa57-630b-4861-b058-cf58834340f0
2009-02-04 20:57:48 +00:00
e3cc136770
Spelling errors
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5383 c92efa57-630b-4861-b058-cf58834340f0
2009-02-04 20:54:44 +00:00
6817a11771
Updated - please do not forget to mention fixed bugs here!
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5382 c92efa57-630b-4861-b058-cf58834340f0
2009-02-04 18:16:41 +00:00
9ee2377238
Cleanup of the phonon code. In the noncollinear case, the spin
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indeces are calculated only once, not in every routine.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5380 c92efa57-630b-4861-b058-cf58834340f0
2009-02-04 17:18:31 +00:00
b6a6652874
starting_magnetization should not exceed +/- 1
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5378 c92efa57-630b-4861-b058-cf58834340f0
2009-02-04 15:10:21 +00:00
bd70186e0b
Detailed specification of previous bug-fix.
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LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5376 c92efa57-630b-4861-b058-cf58834340f0
2009-02-04 14:14:10 +00:00
44ea523f33
Bug fix: problem with effective charges d Force / d E in the
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noncollinear+NLCC case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5375 c92efa57-630b-4861-b058-cf58834340f0
2009-02-04 13:44:47 +00:00
5de35fd8a5
In the tefield case, code assumed external electric field parallel to z axis
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all the other cases produced grossly wrong results.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5374 c92efa57-630b-4861-b058-cf58834340f0
2009-02-04 13:44:45 +00:00
0695a6cc02
Documentation updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5372 c92efa57-630b-4861-b058-cf58834340f0
2009-02-04 11:08:39 +00:00
c2bdfb0086
Further cleanup of the phonon code. The indeces of k and k+q are no more
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recalculated in every routine.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5371 c92efa57-630b-4861-b058-cf58834340f0
2009-02-04 10:25:03 +00:00
27c6cdf10e
1) Non scf calculations use atomic positions from the data filem no longer
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those provided in input. I think that this is the correct behaviour and that
the previous one was a source of trouble and of useless additional work.
I cannot see any reason why one should perform a non scf calculation with
one set of atomic positions and the scf potential relative to a different one.
2) After a reshuffling of input.f90 (which has become a mess beyond control),
the check on starting_magnetization works again. input.f90 should be
rewritten like the corresponding routine of CP. 3) Dependencies updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5370 c92efa57-630b-4861-b058-cf58834340f0
2009-02-04 09:41:18 +00:00
f1d1646946
Small cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5369 c92efa57-630b-4861-b058-cf58834340f0
2009-02-04 08:36:52 +00:00
1d2ceae531
Minor cleanup of the phonon code (part 2). USE phcom and USE pwcom
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substituted by multiple USE statements.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5368 c92efa57-630b-4861-b058-cf58834340f0
2009-02-04 08:28:27 +00:00
8deedeccf7
Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements
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in many routines.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5367 c92efa57-630b-4861-b058-cf58834340f0
2009-02-02 10:52:58 +00:00
981953dde5
Minor cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5366 c92efa57-630b-4861-b058-cf58834340f0
2009-02-02 08:35:23 +00:00
14f4b86213
Bug fix: missing deallocation.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5365 c92efa57-630b-4861-b058-cf58834340f0
2009-02-02 08:25:21 +00:00
4380fca2e7
Unused routines removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5364 c92efa57-630b-4861-b058-cf58834340f0
2009-02-01 15:50:42 +00:00
3b55e4d268
Uninitialized variables related to 1/r pseudopotentials
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5363 c92efa57-630b-4861-b058-cf58834340f0
2009-02-01 14:27:53 +00:00
221ce10bf1
- bug fix: there was a synchronization problem between processor groups
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associated with different images (ex. NEB) when the code was compiled for
SCALAPACK.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5362 c92efa57-630b-4861-b058-cf58834340f0
2009-01-31 14:42:40 +00:00
41417085e6
Problem with the Fermi energy shift in the noncollinear magnetic case.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5361 c92efa57-630b-4861-b058-cf58834340f0
2009-01-30 14:52:09 +00:00
7917ca98c3
Missing deallocation in solve_e in the noncollinear/spin-orbit case.
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Cleanup.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5360 c92efa57-630b-4861-b058-cf58834340f0
2009-01-30 14:47:35 +00:00
aa73678a05
Missing deallocation when spline_ps is true.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5359 c92efa57-630b-4861-b058-cf58834340f0
2009-01-30 14:41:13 +00:00
7fd3fa7ea7
Bug fix: yet another problem with D_2h.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5358 c92efa57-630b-4861-b058-cf58834340f0
2009-01-30 09:14:51 +00:00
082fbb1bd5
Bug fix: a problem with D_2h in special cases.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5357 c92efa57-630b-4861-b058-cf58834340f0
2009-01-27 10:25:20 +00:00
567bc16387
Better treatment of the case of mismatching serial/parallel compiler:
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parallel one prevails
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5356 c92efa57-630b-4861-b058-cf58834340f0
2009-01-26 21:12:41 +00:00
96e88929e5
Cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5355 c92efa57-630b-4861-b058-cf58834340f0
2009-01-26 17:15:19 +00:00
492cdd6f46
A hard oxygen PP added (to be used for short OH bonds). H PPs modified.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5354 c92efa57-630b-4861-b058-cf58834340f0
2009-01-21 16:59:24 +00:00
7969940a5d
Not sure the calculation of dynamical matrices for supercells works,
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but for sure, it wasn't working
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5353 c92efa57-630b-4861-b058-cf58834340f0
2009-01-20 21:00:18 +00:00
8c4826bb19
Further cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5352 c92efa57-630b-4861-b058-cf58834340f0
2009-01-15 16:55:41 +00:00
b8a15de5be
Bug fix: some variables were allocated twice in the reader of the new pp
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format.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5351 c92efa57-630b-4861-b058-cf58834340f0
2009-01-15 16:34:59 +00:00
9fccd1afc6
I've added #error preprocessor directives to stop compilation when no
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fft driver is specified. This prevents confusing and annoying errors
at runtime.
This is standard ANSI C, so should be supported by all preprocessors, anyway I've
left the runtime checks there just in case.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5350 c92efa57-630b-4861-b058-cf58834340f0
2009-01-15 12:54:27 +00:00
fe3e149df1
previous versione of the Fe pseudopotential was not working correctly
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in some random cases for some not very well undestood reason.
This works fine and is considerably softer. Thanks to Dario Alf�� who pointed
it out and helped fixing it.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5349 c92efa57-630b-4861-b058-cf58834340f0
2009-01-13 17:30:39 +00:00
edda7ed364
dependencies updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5348 c92efa57-630b-4861-b058-cf58834340f0
2009-01-13 08:30:01 +00:00
dalcorso