scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
5,084 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

520 Commits

Author SHA1 Message Date
dalcorso 1f86eab25b Small bug fix. After the recent changes to the symmetry routines the phonon code 
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
dalcorso 869b76fdab Small output change in the case iverbosity=1. 
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
giannozz 1404b5f8cd More pwcom splitting into modules 
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
giannozz 66b732747a Minor cleanup 
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
giannozz f946339d97 Some undesired changes slipped into yesterday's commit. 
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
giannozz b14ae22a3e Removed q-point from PWscf (variable xqq), removed phonon-related variables 
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
dalcorso 33c05541cd Problem fix: zue + gamma_gamma tricks was not implemented. Example09 
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
dalcorso 85bfe39097 Missing broadcast in the new recover (usually harmless). 
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
dalcorso 40f6583823 Bug fix: the new recover + zue was not working in the parallel case. 
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
dalcorso 863d878a09 Improved output of the Born effective charges. 
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
dalcorso 88217eebbe Introduced a new variable nosym_evc. If .true. the code does not use 
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
dalcorso 90f70cd3b9 Bug fix: after recent changes modenum was not working with lgamma=.true.. 
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
giannozz c1bd349664 name redirection in moduli should be avoided unless strictly necessary 
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
giannozz 8bd4147ab9 Option lnscf always set to .true.. More phonon symmetry cleanup: 
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
giannozz a86f1f3a9a More minor changes to the phonon code 
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
giannozz 51fac22a6e More symmetry cleanup 
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
giannozz 01bdfcfaa4 Some cleanup in symmetry 
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
giannozz 9882718ccd More phonon symmetry simplification 
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
giannozz 0330f7e2bb More oops... 
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
giannozz 39ad8de9b9 Oops.. 
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
giannozz 27e394a937 More minor cleanup 
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
giannozz 76b5b59252 More minor cleanup 
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
giannozz 0ba7d042a7 Fixed side effect of yesterdays's changes: neb was no longer working. 
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
giannozz d2632a6cdd Some minor phonon cleanup 
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
giannozz 03a55c3f97 Phonon symmetries simplified a bit. 
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
giannozz 867ceb936c Lattice symmetries saved to xml file and read by the phonon and 3rd-order 
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
dalcorso 42c4284daf Bug fix: Recent changes to the symmetry part of the phonon had broken example24. 
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
dalcorso 61a2258ca0 Clean-up. 
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
dalcorso 0f789e0289 Clean up. 
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
giannozz 958ab0ad34 uffa... 
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
giannozz be76efc343 More cleanup (?): modules "uspp" and "symme" extracted from "pwcom" 
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
giannozz 2e1131b0be Fixed yesterday's commit 
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
giannozz 8cd13cb00b Common "symme" moved to a separate file; some cleanup. Symmetries of the 
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
giannozz fe30f83548 Phonon-specific stuff moved away from PW into PH, calculation='phonon' 
(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
giannozz bee3152f5a Call to "setup" in phonon replaced by a call to a new routine "setup_ph". 
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
giannozz c0ed2198e2 Call to "setup()" moved out from init_run . Nothing changes for now. 
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
dalcorso 92102a0c19 Bug fix: effective charges + US + so where not correct in noncubic cases. 
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
giannozz 49888ade2c Obsolete file removed 
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
dalcorso c7a918361f In the lgamma_gamma case this routine prints also the polarizability as phcg.x. 
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
dalcorso 82ef13c1b7 Cleanup. 
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
dalcorso 8f9f3659bf Small bug fix. alpha_pv depended on the number of unoccupied bands in 
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
dalcorso 3e7f0affa6 Cleanup. File iunigk is opened only when used. 
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
dalcorso 872dfd9859 Cleanup. broadcast of nq1,nq2,nq3,iq1,iq2,iq3 moved to bcast_ph_input. 
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
dalcorso c7c3735dca Generalized to the noncollinear/spin-orbit case. 
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
dalcorso f48eda2db0 Cleanup. 
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
cavazzon 77c292d4d6 - XLF compiler complains that: 
"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
dalcorso 0bf37d220c Two small bugs in the new recover. 
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
dalcorso d3b31c3cc3 A tentative to improve the phonon recover. 
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
dalcorso 0233b050f4 Added two checks to stop the phonon code in non implemented cases: 
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
dalcorso adf67780e5 Cleanup. 
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