c910ce46a5
Small change. When start_irr==0 and last_irr==0 ph.x does not write the
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empty dynamical matrix files.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5561 c92efa57-630b-4861-b058-cf58834340f0
2009-05-14 14:43:02 +00:00
c2af5a16c5
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5554 c92efa57-630b-4861-b058-cf58834340f0
2009-05-07 07:27:23 +00:00
6f6a0a356a
The case lgamma+modenum was not included in previous commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5553 c92efa57-630b-4861-b058-cf58834340f0
2009-05-07 07:21:39 +00:00
7e5d13a40d
Ph.x does not overwrite any more the files written by pw.x.
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xml_not_of_pw variable removed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5552 c92efa57-630b-4861-b058-cf58834340f0
2009-05-05 16:23:23 +00:00
be2416f7f5
Bug fix (only in cvs version): the phonon recover was not working in the
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noncollinear/spin-orbit case when the number of representations was
larger than 3.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5551 c92efa57-630b-4861-b058-cf58834340f0
2009-05-05 08:14:00 +00:00
54c7c2a949
The symmetry types of the modes are written in the recover files.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5549 c92efa57-630b-4861-b058-cf58834340f0
2009-05-04 15:19:06 +00:00
f49e237a59
electron-phonon calculation on a uniform grid of q-points +
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Delta Vscf and dynamical matrices read from file = bad results:
the Delta Vscf saved to file are overwritten at each q-point.
Check added to disable this case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5529 c92efa57-630b-4861-b058-cf58834340f0
2009-04-22 15:06:01 +00:00
d2ad7f7f23
- adding module wrappers.o
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5505 c92efa57-630b-4861-b058-cf58834340f0
2009-04-05 07:58:54 +00:00
1114664827
nrapp or nat_todo with gamma_gamma tricks is not programmed. Added
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a check to avoid these cases and a new input variable to disable
gamma_gamma tricks from input.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5498 c92efa57-630b-4861-b058-cf58834340f0
2009-04-02 20:37:46 +00:00
b5503c05df
Small bug fix: variable not initialized in recent commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5492 c92efa57-630b-4861-b058-cf58834340f0
2009-04-01 19:17:30 +00:00
102802163b
Bug fix: effective charges dF/dE + LSDA + US were wrong.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5485 c92efa57-630b-4861-b058-cf58834340f0
2009-03-27 15:54:42 +00:00
3675de688a
#ifdef __INTEL moved inside clib/stack.c .The C code used to be compiled
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in all cases, causing problems in at least one obscure software configuration
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5482 c92efa57-630b-4861-b058-cf58834340f0
2009-03-25 15:11:41 +00:00
009a3315fd
Bug fix: this routine was not correct in the parallel case.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5470 c92efa57-630b-4861-b058-cf58834340f0
2009-03-11 14:56:14 +00:00
e01974b356
The displacement patterns are classified according to the irreducible
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representations of the small group of q. (Thanks to J. Mullen for suggesting
this improvement)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5468 c92efa57-630b-4861-b058-cf58834340f0
2009-03-11 13:35:39 +00:00
62a4799014
Variable lnscf removed from the phonon recover file.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5461 c92efa57-630b-4861-b058-cf58834340f0
2009-03-06 08:17:06 +00:00
49a0e0eca4
Small cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5452 c92efa57-630b-4861-b058-cf58834340f0
2009-02-26 09:07:41 +00:00
fb6d1f0d62
Other routines with unused variables, and removed old unused routines.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5448 c92efa57-630b-4861-b058-cf58834340f0
2009-02-25 16:51:30 +00:00
a2b5ab5e50
Minor partial cleanup. Many routines declared unused variables. Many others
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could be cleaned.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5445 c92efa57-630b-4861-b058-cf58834340f0
2009-02-25 15:58:53 +00:00
e869b8a432
erfc set to external, i.e. the one in erf.f90 - the system erfc on some
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versions of some compilers is not accurate enough, or not at all
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5441 c92efa57-630b-4861-b058-cf58834340f0
2009-02-23 17:44:13 +00:00
e2598404c0
Removed the declaration of another unused variable.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5439 c92efa57-630b-4861-b058-cf58834340f0
2009-02-19 17:47:55 +00:00
8b656e4305
Another small change to phonon. After recent changes, variable domag is no
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more necessary in several routines.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5437 c92efa57-630b-4861-b058-cf58834340f0
2009-02-19 16:38:12 +00:00
8fa987f651
Compilation problems after recent changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5435 c92efa57-630b-4861-b058-cf58834340f0
2009-02-19 09:45:24 +00:00
0c17468d9c
More h_psi and s_psi cleanup and harmonization. There shouldn't be any
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side effects, but who knows
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5430 c92efa57-630b-4861-b058-cf58834340f0
2009-02-17 11:43:48 +00:00
77bc23a474
Unused declarations removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5425 c92efa57-630b-4861-b058-cf58834340f0
2009-02-16 10:03:54 +00:00
388d41a16b
Minor phonon cleanup. ZDOTC declared external.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5424 c92efa57-630b-4861-b058-cf58834340f0
2009-02-16 09:12:59 +00:00
cb815e2fc6
Needed for PAW recover.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5419 c92efa57-630b-4861-b058-cf58834340f0
2009-02-14 13:37:45 +00:00
dcf416bab5
Minor phonon cleanup. Removed a few declared but unused variables.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5418 c92efa57-630b-4861-b058-cf58834340f0
2009-02-14 12:54:09 +00:00
016fd2d68d
Phonon cleanup. The structure factor and the local potential are
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already calculated by read_file.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5417 c92efa57-630b-4861-b058-cf58834340f0
2009-02-14 12:43:30 +00:00
663a566f02
Added phonon recover in the PAW case.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5416 c92efa57-630b-4861-b058-cf58834340f0
2009-02-14 11:20:00 +00:00
777830f655
Small change.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5415 c92efa57-630b-4861-b058-cf58834340f0
2009-02-14 10:25:56 +00:00
14e96296ce
Phonon cleanup. A single routine applies the projector in the conduction
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band P^+_c.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5414 c92efa57-630b-4861-b058-cf58834340f0
2009-02-14 10:18:56 +00:00
097596216d
Phonon cleanup. The preconditioning variable eprec is calculated in a single
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place. h_diag is calculated outside the loop on the perturbations.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5412 c92efa57-630b-4861-b058-cf58834340f0
2009-02-14 07:46:55 +00:00
94f4212854
Minor phonon cleanup. The rotation of dbecsum_nc is done in a single routine.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5411 c92efa57-630b-4861-b058-cf58834340f0
2009-02-14 06:43:40 +00:00
01dc7a8303
Minor cleanup of the phonon. Default value of flmixdpot set in a single place.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5410 c92efa57-630b-4861-b058-cf58834340f0
2009-02-14 06:33:04 +00:00
5f6123d88b
Futher comments and cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5402 c92efa57-630b-4861-b058-cf58834340f0
2009-02-12 09:08:46 +00:00
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
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
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
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
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
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
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
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
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
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
336720c2ee
Added support for DFPT+PAW+GGA.(Still experimental)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5342 c92efa57-630b-4861-b058-cf58834340f0
2009-01-01 12:44:01 +00:00
09662510ad
Cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5341 c92efa57-630b-4861-b058-cf58834340f0
2009-01-01 10:38:07 +00:00
d8fda76689
dgcxc and dgcxc_spin moved to Modules/functionals.f90.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5340 c92efa57-630b-4861-b058-cf58834340f0
2009-01-01 10:31:38 +00:00
466b10bddd
Added the case DFPT+PAW+shift of Fermi energy.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5334 c92efa57-630b-4861-b058-cf58834340f0
2008-12-12 10:14:48 +00:00
5b5408779b
A problem with mixing in DFPT+PAW+parallel_case.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5332 c92efa57-630b-4861-b058-cf58834340f0
2008-12-10 17:52:36 +00:00
4079d653f9
Added missing #ifdef SCALAPACK to fix compilation problem in serial case;
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make.depend updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5330 c92efa57-630b-4861-b058-cf58834340f0
2008-12-05 10:13:28 +00:00
2f0915fd17
DFPT with PAW (initial implementation).
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5321 c92efa57-630b-4861-b058-cf58834340f0
2008-12-02 17:47:55 +00:00
c0d7640010
Bug fix: problem with lgamma_gamma + zue + noncubic cells.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5297 c92efa57-630b-4861-b058-cf58834340f0
2008-11-27 16:28:58 +00:00
9f813f0f02
Bug fix: lgamma_gamma + zue + asr could give problems in some cases.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5293 c92efa57-630b-4861-b058-cf58834340f0
2008-11-26 14:30:11 +00:00
a08bc24181
Small bug fix with new recover.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5290 c92efa57-630b-4861-b058-cf58834340f0
2008-11-23 17:17:54 +00:00
14c1a541e3
Two small changes.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5289 c92efa57-630b-4861-b058-cf58834340f0
2008-11-23 17:12:15 +00:00
6f52984cd2
Only one random number generator is used everywhere ("randy", which
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seems to be the most uniform). Beware all kinds of unexpected side
effects.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5272 c92efa57-630b-4861-b058-cf58834340f0
2008-11-05 20:25:20 +00:00
6856ddc581
Problem with yesterday commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5271 c92efa57-630b-4861-b058-cf58834340f0
2008-11-05 17:05:56 +00:00
e6aedd4a76
Try to control better when to recalculate bands in recover runs of ph.x.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5266 c92efa57-630b-4861-b058-cf58834340f0
2008-11-04 18:01:39 +00:00
46ad4c8de2
Small cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5265 c92efa57-630b-4861-b058-cf58834340f0
2008-11-04 17:19:26 +00:00
f75fbe25ab
Small change to the ph output in a recover run.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5261 c92efa57-630b-4861-b058-cf58834340f0
2008-11-03 17:36:59 +00:00
aaaf67a0ec
1) One further grid optimiziation.
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2) Some cleanup.
3) With lgamma_gamma the polarization is written also in the final summary.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5260 c92efa57-630b-4861-b058-cf58834340f0
2008-11-03 08:40:14 +00:00
ef979e5481
Further grid optimization and cleanup of the files after the phonon run.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5259 c92efa57-630b-4861-b058-cf58834340f0
2008-11-03 08:21:46 +00:00
43a497616c
Ooops...misspell
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5255 c92efa57-630b-4861-b058-cf58834340f0
2008-10-31 07:07:50 +00:00
beb533efe3
Fixed recently introduced bug in force constant calculation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5252 c92efa57-630b-4861-b058-cf58834340f0
2008-10-30 08:03:05 +00:00
3446c2f5e3
#ifdef __SCALAPACK moved around so that serial compilation works.
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make.depend's updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5244 c92efa57-630b-4861-b058-cf58834340f0
2008-10-27 08:33:19 +00:00
39a065f51d
Several improvements, problems/bug fixes needed for the grid.
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(Thanks to R. Di Meo for pointing out some of the problems).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5236 c92efa57-630b-4861-b058-cf58834340f0
2008-10-23 14:47:04 +00:00
3fc301b28e
Bug fix: the ph.x code was not working when wf_collect=.true. and lnscf=.true.
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or ldisp=.true..
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5234 c92efa57-630b-4861-b058-cf58834340f0
2008-10-23 07:04:43 +00:00
ba4cbb2a3d
Corrected another problem introduced with recent commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5227 c92efa57-630b-4861-b058-cf58834340f0
2008-10-18 14:17:28 +00:00
78945be233
Corrected some problems when start_irr=0 and last_irr=0.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5226 c92efa57-630b-4861-b058-cf58834340f0
2008-10-18 14:11:44 +00:00
8efedc981f
Some speed-up in the final diagonalization when different representations
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are calculated in different machines.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5222 c92efa57-630b-4861-b058-cf58834340f0
2008-10-10 14:50:07 +00:00
1f86eab25b
Small bug fix. After the recent changes to the symmetry routines the phonon code
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in some cases wrote strange output such as: 48 Sym.Ops. (no inversion).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5215 c92efa57-630b-4861-b058-cf58834340f0
2008-09-30 09:16:44 +00:00
869b76fdab
Small output change in the case iverbosity=1.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5212 c92efa57-630b-4861-b058-cf58834340f0
2008-09-24 13:08:23 +00:00
1404b5f8cd
More pwcom splitting into modules
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5211 c92efa57-630b-4861-b058-cf58834340f0
2008-09-24 11:50:31 +00:00
66b732747a
Minor cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5207 c92efa57-630b-4861-b058-cf58834340f0
2008-09-22 17:30:16 +00:00
f946339d97
Some undesired changes slipped into yesterday's commit.
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Workaround for crash in pwcond after recenbt changes to phonon symmetry:
a more definitive solution is needed for clean_pw, though
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5204 c92efa57-630b-4861-b058-cf58834340f0
2008-09-19 08:46:31 +00:00
b14ae22a3e
Removed q-point from PWscf (variable xqq), removed phonon-related variables
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from xml file (beware unexpected side effects in phonon restart).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5203 c92efa57-630b-4861-b058-cf58834340f0
2008-09-18 20:27:46 +00:00
33c05541cd
Problem fix: zue + gamma_gamma tricks was not implemented. Example09
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updated to calculate also the response to the electric field.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5202 c92efa57-630b-4861-b058-cf58834340f0
2008-09-18 13:21:43 +00:00
85bfe39097
Missing broadcast in the new recover (usually harmless).
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5200 c92efa57-630b-4861-b058-cf58834340f0
2008-09-16 14:46:59 +00:00
40f6583823
Bug fix: the new recover + zue was not working in the parallel case.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5199 c92efa57-630b-4861-b058-cf58834340f0
2008-09-16 14:40:58 +00:00
863d878a09
Improved output of the Born effective charges.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5198 c92efa57-630b-4861-b058-cf58834340f0
2008-09-16 14:25:58 +00:00
88217eebbe
Introduced a new variable nosym_evc. If .true. the code does not use
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symmetry. The k-points are forced to have the symmetry of the Bravais
lattice and if available the time reversal symmetry is used to reduce
the k points, but no other quantity is symmetrized.
Variable noinv passed to the phonon code. If noinv is .true. the q => -q
symmetry is not used in the phonon code and time reversal symmetry is
not used anywhere.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5194 c92efa57-630b-4861-b058-cf58834340f0
2008-09-16 13:53:01 +00:00
90f70cd3b9
Bug fix: after recent changes modenum was not working with lgamma=.true..
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5190 c92efa57-630b-4861-b058-cf58834340f0
2008-09-11 16:05:30 +00:00
c1bd349664
name redirection in moduli should be avoided unless strictly necessary
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5179 c92efa57-630b-4861-b058-cf58834340f0
2008-09-05 17:11:25 +00:00
8bd4147ab9
Option lnscf always set to .true.. More phonon symmetry cleanup:
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nrot is the number of sym.ops. of the Bravais lattice,
read from data file, only used in set_default_pw.
nsym is the number of sym.ops. of the crystal symmetry group,
read from data file, should never be changed.
nsymq is the number of sym.ops. of the small group of q,
it is calculated in set_defaults_pw for each q.
The matrices "s" of sym.ops are ordered as follows:
first the nsymq sym.ops. of the small group of q
(the ordering is done in subroutine copy_sym in set_defaults_pw),
followed by the remaining nsym-nsymq sym.ops. of the crystal group,
followed by the remaining nrot-nsym sym.ops. of the Bravais group
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5175 c92efa57-630b-4861-b058-cf58834340f0
2008-09-05 09:52:22 +00:00
a86f1f3a9a
More minor changes to the phonon code
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5174 c92efa57-630b-4861-b058-cf58834340f0
2008-09-05 08:44:55 +00:00
51fac22a6e
More symmetry cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5173 c92efa57-630b-4861-b058-cf58834340f0
2008-09-04 15:27:46 +00:00
01bdfcfaa4
Some cleanup in symmetry
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5172 c92efa57-630b-4861-b058-cf58834340f0
2008-09-04 10:56:23 +00:00
9882718ccd
More phonon symmetry simplification
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5166 c92efa57-630b-4861-b058-cf58834340f0
2008-09-03 16:39:50 +00:00
0330f7e2bb
More oops...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5164 c92efa57-630b-4861-b058-cf58834340f0
2008-09-02 16:17:54 +00:00
39ad8de9b9
Oops..
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5163 c92efa57-630b-4861-b058-cf58834340f0
2008-09-02 15:59:02 +00:00
27e394a937
More minor cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5162 c92efa57-630b-4861-b058-cf58834340f0
2008-09-02 15:56:38 +00:00
76b5b59252
More minor cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5161 c92efa57-630b-4861-b058-cf58834340f0
2008-09-02 14:32:48 +00:00
0ba7d042a7
Fixed side effect of yesterdays's changes: neb was no longer working.
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set_defaults_pw should no longer be useful, since all variables that
are used in a non-scf calculation should be properly initialized
elsewhere, while those that are not initialized are not used
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5160 c92efa57-630b-4861-b058-cf58834340f0
2008-09-02 08:24:49 +00:00
d2632a6cdd
Some minor phonon cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5158 c92efa57-630b-4861-b058-cf58834340f0
2008-09-01 16:37:50 +00:00
03a55c3f97
Phonon symmetries simplified a bit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5157 c92efa57-630b-4861-b058-cf58834340f0
2008-09-01 14:17:12 +00:00
867ceb936c
Lattice symmetries saved to xml file and read by the phonon and 3rd-order
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code. The latter used lattice symmetries but the trick to restore them
(i.e. set to 0 the first rotation that was not a lattice symmetry) was
broken, except for high-symmetry cases, because only true crystal symmetries
were written to file. Presently there is an incompatibility with previous
versions of the xml file that should be removed sooner or later (documentation
is also no longer consistent). Minor cleanup here and there.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5151 c92efa57-630b-4861-b058-cf58834340f0
2008-08-30 16:24:18 +00:00
42c4284daf
Bug fix: Recent changes to the symmetry part of the phonon had broken example24.
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Reference results for example24 updated.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5147 c92efa57-630b-4861-b058-cf58834340f0
2008-08-28 15:57:51 +00:00
61a2258ca0
Clean-up.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5138 c92efa57-630b-4861-b058-cf58834340f0
2008-08-28 08:22:49 +00:00
0f789e0289
Clean up.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5137 c92efa57-630b-4861-b058-cf58834340f0
2008-08-27 16:45:56 +00:00
958ab0ad34
uffa...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5130 c92efa57-630b-4861-b058-cf58834340f0
2008-08-24 05:56:13 +00:00
be76efc343
More cleanup (?): modules "uspp" and "symme" extracted from "pwcom"
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everywhere. I didn't like the previous half-baked state.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5128 c92efa57-630b-4861-b058-cf58834340f0
2008-08-23 17:55:06 +00:00
2e1131b0be
Fixed yesterday's commit
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5127 c92efa57-630b-4861-b058-cf58834340f0
2008-08-23 08:00:36 +00:00
8cd13cb00b
Common "symme" moved to a separate file; some cleanup. Symmetries of the
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Bravais lattice are written (but not yet read nor used) to the xml file
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5125 c92efa57-630b-4861-b058-cf58834340f0
2008-08-22 15:53:34 +00:00
fe30f83548
Phonon-specific stuff moved away from PW into PH, calculation='phonon'
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(temporarily) disabled
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5117 c92efa57-630b-4861-b058-cf58834340f0
2008-08-10 09:35:18 +00:00
bee3152f5a
Call to "setup" in phonon replaced by a call to a new routine "setup_ph".
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No real advantage yet, but this will allow some badly needed cleanup in
"setup" and later to disentangle pwscf from phonon. Removed unused variable
"starting_diag_threshold".
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5116 c92efa57-630b-4861-b058-cf58834340f0
2008-08-09 15:39:04 +00:00
c0ed2198e2
Call to "setup()" moved out from init_run . Nothing changes for now.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5114 c92efa57-630b-4861-b058-cf58834340f0
2008-08-08 20:40:08 +00:00
92102a0c19
Bug fix: effective charges + US + so where not correct in noncubic cases.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5113 c92efa57-630b-4861-b058-cf58834340f0
2008-08-08 16:51:01 +00:00
49888ade2c
Obsolete file removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5110 c92efa57-630b-4861-b058-cf58834340f0
2008-08-05 09:03:54 +00:00
c7a918361f
In the lgamma_gamma case this routine prints also the polarizability as phcg.x.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5092 c92efa57-630b-4861-b058-cf58834340f0
2008-07-30 13:01:31 +00:00
82ef13c1b7
Cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5081 c92efa57-630b-4861-b058-cf58834340f0
2008-07-28 08:11:19 +00:00
8f9f3659bf
Small bug fix. alpha_pv depended on the number of unoccupied bands in
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insulators.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5080 c92efa57-630b-4861-b058-cf58834340f0
2008-07-28 08:08:54 +00:00
3e7f0affa6
Cleanup. File iunigk is opened only when used.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5079 c92efa57-630b-4861-b058-cf58834340f0
2008-07-28 08:06:01 +00:00
872dfd9859
Cleanup. broadcast of nq1,nq2,nq3,iq1,iq2,iq3 moved to bcast_ph_input.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5078 c92efa57-630b-4861-b058-cf58834340f0
2008-07-28 08:02:40 +00:00
c7c3735dca
Generalized to the noncollinear/spin-orbit case.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5077 c92efa57-630b-4861-b058-cf58834340f0
2008-07-28 07:56:16 +00:00
f48eda2db0
Cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5072 c92efa57-630b-4861-b058-cf58834340f0
2008-07-25 13:09:44 +00:00
77c292d4d6
- XLF compiler complains that:
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"Expression used in a logical IF or block IF must be of type logical"
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5068 c92efa57-630b-4861-b058-cf58834340f0
2008-07-24 09:29:24 +00:00
0bf37d220c
Two small bugs in the new recover.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5067 c92efa57-630b-4861-b058-cf58834340f0
2008-07-23 14:31:36 +00:00
d3b31c3cc3
A tentative to improve the phonon recover.
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Introduced four new input variables:
start_q, last_q Makes the phonon calculation for a subset of the q points.
From start_q to last_q.
start_irr, last_irr Makes the phonon calculation for a subset of the
irreducible representations.
Removed the input variable maxirr.
Starting k points now written in the punch file.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5066 c92efa57-630b-4861-b058-cf58834340f0
2008-07-23 08:46:48 +00:00
0233b050f4
Added two checks to stop the phonon code in non implemented cases:
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lraman+GGA,
fpol+noncolinear
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5056 c92efa57-630b-4861-b058-cf58834340f0
2008-07-21 08:47:43 +00:00
adf67780e5
Cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5055 c92efa57-630b-4861-b058-cf58834340f0
2008-07-21 08:15:42 +00:00
98d359d9d8
Mode number for single-mode calculation can be passed to phonon as well.
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This was the last type of phonon calculation requiring three-step
procedure: separate scf + non-scf + phonon calculations.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5047 c92efa57-630b-4861-b058-cf58834340f0
2008-07-08 12:08:57 +00:00
b69a012d6f
Small change: mismatch in output format.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5039 c92efa57-630b-4861-b058-cf58834340f0
2008-07-02 07:37:01 +00:00
07685af429
Better attempt at fixing the strange behavior of force constants in
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a large cell: a more general convergence criterion for the sum over
G vectors is introduced
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5016 c92efa57-630b-4861-b058-cf58834340f0
2008-06-25 11:24:22 +00:00
51ac6c118f
Bug in matdyn.x (v.4 only): incorrect call to "sgama" in matdyn.f90 could
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lead to failures with strange messages when calculating phonon DOS
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5014 c92efa57-630b-4861-b058-cf58834340f0
2008-06-23 12:12:13 +00:00
e0ce902420
Misc changes to phonon postprocessing tools: i) calculation of rigid-ion
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term made simpler and faster if many atoms are present. It should make
any difference in final results, but on a 40-atom cell q2r.x now yields
correct results, while the previous version didn't. ii) Large automatic
arrays in ASR routine replace by allocatable so that for many atoms
the routine doesn't instantly crash any longer. The fancy ASR badly
need some serious work to reduce the amount of cpu time and memory
they use, or else they are unusable on large and not-so-large systems.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5011 c92efa57-630b-4861-b058-cf58834340f0
2008-06-20 11:37:33 +00:00
afb9e2046e
"Cartesian", not "Carthesian" !!!!!
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5010 c92efa57-630b-4861-b058-cf58834340f0
2008-06-20 08:30:08 +00:00
af98566d03
Printout of q-points made uniform to f12.7 (may lead to errors if somebody
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gets the q-points from a list with too few significant figures)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5007 c92efa57-630b-4861-b058-cf58834340f0
2008-06-19 15:14:35 +00:00
fb2bdc6e7e
Subroutine "sgama" split into two pieces, one finding symmetries and the
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other one finding k-points. More "sgama" deconstruction will follow. PG
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5003 c92efa57-630b-4861-b058-cf58834340f0
2008-06-18 20:32:03 +00:00
eac102ea22
Updated Makefiles. a) a target name should not coincide with a directory
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name (remember tha some machines like Mac OSX have case-insensitive file
systems! ee == EE) b) some linkers require an explicit presence of all
modules in the list of files to be linked
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5001 c92efa57-630b-4861-b058-cf58834340f0
2008-06-18 15:08:53 +00:00
fac9d6fb39
a bit more reasonable tr2_ph threshold . Used to be 1.d-10 now it is 1.d-12
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4970 c92efa57-630b-4861-b058-cf58834340f0
2008-06-10 14:20:29 +00:00
93e7024352
typo fix
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4954 c92efa57-630b-4861-b058-cf58834340f0
2008-05-29 12:22:44 +00:00
91d175abad
Starting cleanup of the phonon code. Routine cft_wave generalized to
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the noncollinear/spin-orbit case and used also in solve linter.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4936 c92efa57-630b-4861-b058-cf58834340f0
2008-05-15 14:56:59 +00:00
7071d62ad7
In the lgamma_gamma case skip the symmetry analysis of rotations and
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translations.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4934 c92efa57-630b-4861-b058-cf58834340f0
2008-05-15 13:26:22 +00:00
1dd8744cc4
A few additional information on electric field calculations printed on
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output.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4933 c92efa57-630b-4861-b058-cf58834340f0
2008-05-15 13:22:27 +00:00
0375acce30
Variable so(nt) removed: so(nt) -> upf(nt)%has_so.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4929 c92efa57-630b-4861-b058-cf58834340f0
2008-05-15 12:58:11 +00:00
a3cb1cfe29
Cleanup: do not allocate unused variables.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4853 c92efa57-630b-4861-b058-cf58834340f0
2008-04-30 07:30:10 +00:00
0c5e11b12d
Initial message made more explicit (after a suggestion by Guido F.).
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make.depend updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4828 c92efa57-630b-4861-b058-cf58834340f0
2008-04-21 14:25:39 +00:00
dd24f4988f
- reduce replaced with mp_sum
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4824 c92efa57-630b-4861-b058-cf58834340f0
2008-04-19 10:14:45 +00:00
ee2066351a
- reduce replaced by mp_sum
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4822 c92efa57-630b-4861-b058-cf58834340f0
2008-04-18 17:05:56 +00:00
f577757c85
Changes by Andrea Ferretti to make the qexml format more rational:
...
version number added to the file, so that we have a way to deal with
incompatible changes in the future; miscellaneous tags put into a
CONTROL files; field IONS made uniform with the rest of the file;
rationalization of the names of tag STARTING_MAG (now MAGNETIZATION_INIT),
uniform tag structure (as for IONS above). Some of these changes are
incompatible with the previous format, but it will still possible to
read files from previous versions, though. Only third-party software
reading the qexml format may be affected, but it is unlikely that there
is any (in addition to those by AF)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4774 c92efa57-630b-4861-b058-cf58834340f0
2008-04-04 14:34:52 +00:00
ba4e005094
This is a quite complex check-in, but actually not very much is done. Changelog follows.
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LP
UPF file format updated completely, UPFv2 introduced:
* ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp
this is disabled by default, but we can discuss if it should be the opposite.
* pw.x cp.x and all utilities should notice no difference
* some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2
is very easy, so this should be no big issue
* starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type
and feed it to write_upf woutine in upf_module (Modules/upf.f90)
* extensive use of iotk
I have tried to make the new format as self contained as possible, e.g. there should be
minimal need for post-processing after the data is read, no more reconstruction of known
quantities, and no more odd syntax to save negligible quantity of space. Also the human
readable section is a bit richer, all the rest is more machine readable.
I hope this will not cause any throuble, and tried really hard to, all examples and all
tests works as fine as before and gives (what really looks like) the same results.
Other changes that I needed to make:
* radial grids are now allocatable, they management is a bit less of a hack too
* paw and uspp augmentation are stored in the same place
* paw print total all-electron energy if all atoms are paw, not very useful, but nice
* most of the pseudopotential-writing reading files have been renamed to some more
logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3
* paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type
module take ages to recompile it was awkward to leave it there).
PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw
pseudopotentials in the pseudo/ directory.
I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW
pseudopotential requires no option at all). PAW generation examples should be updated.
A lot of small bugfixes here & there mostly uninitialized variables or unallocated
pointers used as subrotuine arguments.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 15:50:43 +00:00
dalcorso