022b4ecc24
More cft3/cft3s => fwfft/invfft conversion
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7026 c92efa57-630b-4861-b058-cf58834340f0
2010-08-28 13:48:36 +00:00
c673310ef8
io part of parallelization on images moved to image_io_routines. First step
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for NEB cleaning.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6974 c92efa57-630b-4861-b058-cf58834340f0
2010-08-17 15:39:53 +00:00
3c2396904b
PAW extended to the noncollinear / spin-orbit case. (Still experimental)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6786 c92efa57-630b-4861-b058-cf58834340f0
2010-05-23 11:50:22 +00:00
931ec92fcb
Image parallelization of the phonon code. Some ideas on how to split
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the q points and the irreducible representations into different images on
a parallel machine. (Very experimental version).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6221 c92efa57-630b-4861-b058-cf58834340f0
2009-11-25 16:38:16 +00:00
d3b85d760a
Small changes, forgotten in previous commits.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6209 c92efa57-630b-4861-b058-cf58834340f0
2009-11-23 16:37:11 +00:00
21e44a8bcb
Another small cleanup of the phonon driver.
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Variable zeu written in the xml file.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6136 c92efa57-630b-4861-b058-cf58834340f0
2009-11-11 07:35:14 +00:00
90a501d84e
variables ortho_para and use_task_group moved from control_flags to
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mp_global, which seems to me a more appropriate place. Many changes
but little stuff. Hopefully harmful, but no guarantee: please check!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6122 c92efa57-630b-4861-b058-cf58834340f0
2009-11-09 16:07:19 +00:00
3ddfa0f460
More of the same
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6116 c92efa57-630b-4861-b058-cf58834340f0
2009-11-08 11:49:26 +00:00
fcb09dd617
More initialization cleanup: clock and stack initialization moved into
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environment_start; a few useless wrappers removed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6115 c92efa57-630b-4861-b058-cf58834340f0
2009-11-08 10:11:24 +00:00
7a6915897c
Very small cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6100 c92efa57-630b-4861-b058-cf58834340f0
2009-11-02 13:15:45 +00:00
21488c1aa2
Further (and probably final) cleanup of the phonon main driver.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6098 c92efa57-630b-4861-b058-cf58834340f0
2009-11-01 11:46:13 +00:00
b2b99dff4d
Further cleanup of the main phonon driver.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6089 c92efa57-630b-4861-b058-cf58834340f0
2009-10-28 17:01:25 +00:00
557a6de098
Further cleanup of the phonon main driver.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6088 c92efa57-630b-4861-b058-cf58834340f0
2009-10-28 14:44:16 +00:00
2774a41ef1
Further cleanup of the main phonon driver.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6087 c92efa57-630b-4861-b058-cf58834340f0
2009-10-27 16:43:52 +00:00
53f9ff844d
Started some cleanup of the main phonon driver.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6086 c92efa57-630b-4861-b058-cf58834340f0
2009-10-27 15:41:16 +00:00
d0c3687099
Further use of nspin_mag in array dimensions.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6081 c92efa57-630b-4861-b058-cf58834340f0
2009-10-23 13:22:05 +00:00
cbe9ca1d40
Some cleanup of the phonon input. lnscf variable removed. Introduced
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the variable zeu. If epsil=.true. and zeu=.false. only the dielectric
constant is calculated.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6051 c92efa57-630b-4861-b058-cf58834340f0
2009-10-20 06:58:44 +00:00
d2ccad0d2e
Parameter max_irr_dim removed from phonon and from d3.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6048 c92efa57-630b-4861-b058-cf58834340f0
2009-10-20 05:59:54 +00:00
afec752184
End of this set of not-so-fundamental changes. Summary:
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1) no more f_defs.h file to be included in fortran files
2) all CMPLX explicitly defined as CMPLX(...,KIND=dp)
3) blas/lapack names in lowercase (not all of them, actually)
4) documentation accordingly updated (plus unrelated changes to user_guide)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5805 c92efa57-630b-4861-b058-cf58834340f0
2009-08-03 09:19:02 +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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
563c7f8066
Cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4612 c92efa57-630b-4861-b058-cf58834340f0
2008-01-06 14:33:19 +00:00
4e9fd198c9
Several variables had undefined values when init_run and electrons were called
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by phonon. set_defalts_pw sets defaults values for this variables.
Further cleanup should make this routine unnecessary.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4611 c92efa57-630b-4861-b058-cf58834340f0
2008-01-06 12:18:40 +00:00
234035e26f
Separated amass and pmass used in phonon.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4589 c92efa57-630b-4861-b058-cf58834340f0
2008-01-02 16:50:53 +00:00
giannozz