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Author SHA1 Message Date
dalcorso feaaf8fe39 Filenames changed to .xml in ph.x. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6892 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-09 07:32:07 +00:00
degironc 9f3d1501d9 when reading a filename as a string, remove inline comments in the input file 
defined as characters possibly present after an esclamation mark (!)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6848 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-18 13:44:05 +00:00
giannozz 7a187311db diropn moved from PW/ into module io_files (where it belongs). davcio also 
moved into file Modules/io_files.f90 but not inside module io_files. A better
place is in flib/ in my opinion. Removed dependency of CP upon PW. Lots of
changes but ne substantial or dangerous change.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6835 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-13 11:29:12 +00:00
giannozz 8a2f7a3ebb nat_todo option now should diagonalize the dynamical matrix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6826 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-11 09:20:06 +00:00
dalcorso 11672b0882 Missing declaration in previous commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6790 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-23 13:46:29 +00:00
dalcorso 3c2396904b PAW extended to the noncollinear / spin-orbit case. (Still experimental) 
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
dalcorso 225d487057 Further cleanup of iq1, iq2, iq3. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6777 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-19 16:50:39 +00:00
giannozz 83bbb1d211 Obsolete and confufing variables iq* removed from phonon. Misc cleanup 
of unused variables, spelling errors, etc.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6772 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-17 11:21:25 +00:00
giannozz 5ce9cbb08e Printout clarified 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6732 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-06 10:08:16 +00:00
dalcorso 66e8e231f1 Some cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6680 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-29 16:27:25 +00:00
giannozz 7ea0ad1893 Code lambda.f90 is again in a working state - courtesy of Eyvaz Isaev 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6658 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-21 16:57:09 +00:00
giannozz abaf3aa457 Minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6654 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-20 17:12:42 +00:00
giannozz 236056c1b6 More unallocated variables (courtesy of Vittorio Zecca) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6625 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-14 13:45:43 +00:00
giannozz 015ced7203 More occurrences of nonstandard forms for "Quantum ESPRESSO" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6618 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-12 19:20:14 +00:00
dalcorso 58a64614fa Bug fix: a problem introduced by a recent bug fix. GRID example was not 
working any more.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6611 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-09 08:57:36 +00:00
giannozz e96c700b94 array rtau initialized, assignment of dangling pointer avoided 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6594 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-07 09:29:53 +00:00
nn245 d85ca20874 Some cleanup to simplify machine-parsing (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6580 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-31 10:04:40 +00:00
giannozz 7b36be2a33 Divide-by-zero error (apparently) fixed. The bug was harmless (i hope) 
because the divided-by-zero quantities were never used in practice.
I think there was also a bug, though: line "P1 = o13 * (f12 + f12 + f14)"
should be "P1 = o13 * (f12 + f13 + f14)" according to my notes
VS: ----------------------------------------------------------------------


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6572 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-30 11:14:42 +00:00
dalcorso 57ea7fda5f Bug fix: an unitialized variable due to a recent change to phonon. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6510 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-18 08:23:12 +00:00
nn245 4463142589 Rename Modules/functionals.f90 to Modules/funct.f90 to avoid basename clash with flib/functionals.f90 (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6505 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-17 12:01:22 +00:00
dalcorso b2b43d5a13 Bug fix: a recent change to the phonon code was not compatible with GWW. 
(thanks to Yukihiro Okuno for the detailed bug report).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6477 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-09 13:31:27 +00:00
giannozz f0fc81c48e programs started with mp_global_start should end with mp_global_end. Not a 
big deal: it avoids leaving allocated object at stop


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6451 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-25 20:03:07 +00:00
giannozz 52a8e4d3cf More symmetry cleanup: symmetries in cartesian axis are calculated once 
and for all and kept in symm_base module. I haven't noticed any side
effects, but beware.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6438 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-18 14:47:03 +00:00
dalcorso a05ce8d65f Another change of output format. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6431 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-17 17:39:24 +00:00
giannozz 0afbf24881 More symmetry cleanup: checksym and cheall sym inside module symm_base. 
checkallsym is called only when atoms are moved or when data file is read.
sgama gven a more dscriptive name (find_sym)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6409 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-14 15:36:56 +00:00
giannozz 491a18c860 More symmetry cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6408 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-13 20:16:52 +00:00
giannozz c82b0f4f2e A few problems with the last commit fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6407 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-13 18:11:21 +00:00
giannozz da3f938442 More symmetry cleanup (sort of). Symmetry-related variables, together with 
routines that find the symmetry of a system, are in module symm_base;
module symme contains only routines for symmetrization of the various
quantities.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6403 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-12 20:57:55 +00:00
giannozz c22a10cc2f All makefiles simplified, make.depend updated, fixed an inconsistency in 
XSpectra coming from recent changes


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6379 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-09 15:21:51 +00:00
dalcorso 28209081c6 Removed an old tentative to improve the noncollinear-gga case. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6331 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-29 16:52:32 +00:00
obm c122ffed47 1) For TDDFPT purposes, subroutine newd does too many things at once, and accepts too few parameters. 
I have splitted them and collected all in a module. Usual calls to newd is not changed, apart from necessity
to include the module, newq is the part I use for calculating response charge density.
2) Some gamma only additions to PH/dv_of_drho.f90 proved to be unnecessary, removing. I am still trying to
find an efficient/minimal impact way to cast this subroutine to use real instead of complex input.

As usual, I have tested before posting, however be sure to check before in your applications.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6322 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-27 18:50:07 +00:00
giannozz 8ba0f9b1f9 removed inclusion of f_defs.h (should be removed) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6305 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-18 13:52:55 +00:00
giannozz a57597c9c6 Fixed compilation problem in gipaw. Reduntant "trnvect" routine replaced 
by "cryst_to_cart" (pelase check for unintended side effects)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6303 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-16 06:43:54 +00:00
giannozz 2f6f868631 More minor symmetry cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6301 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-15 15:33:11 +00:00
obm 12e8a0f0fd Moving gamma_point related modifications in TDDFPT to phonon code. Since gamma_point is disregarded 
by raising an error in input stage of
phonon calculations, I think the modifications will have no adverse effects.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6298 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-15 13:28:52 +00:00
giannozz 6c5888721f Cleanup of matrix crystal to cartesian transformations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6295 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-15 07:36:54 +00:00
giannozz fa3f8d4816 More symmetry cleanup + fixed a bug introduced in the last commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6292 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-14 20:17:37 +00:00
giannozz 655b713f25 More symmetry cleanup: symtns => symmatrix (works in cartesian coordinates, 
supersedes GIPAW/sym_cart_tensor.f90) - GIPAW and VdW untested


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6288 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-11 22:48:10 +00:00
giannozz 940e2465f8 More symmetry cleanup: symz => symtensor in module symme, acting on 
cartesian coordinates (no longer crystal axis). GIPAW untested.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6286 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-10 19:51:53 +00:00
giannozz a4cf0f888b Minor symmetry cleanup: S^{-1} moved to symmetry module and its usage 
made uniform. It seems to work, but beware unintended side effects.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6282 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-09 15:21:34 +00:00
dalcorso 6ee32d53b2 Change of format for tests. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6280 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-08 16:23:49 +00:00
paulatto 8a58de22ef Array comp_irr_iq was set to zero even when not allocated, causing 
segmentation faults on some compiler/system.
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6265 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-07 10:55:16 +00:00
dalcorso 9cf8471014 Too many lines removed in previous commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6254 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-18 09:08:47 +00:00
dalcorso a78c1f9c09 Cleanup. An unused file was opened but not closed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6253 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-18 08:46:09 +00:00
dalcorso e0e57bb8b3 Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6240 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-11 09:59:00 +00:00
dalcorso be8935fcd9 Try to improve the load balance among images in the phonon parallelization. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6233 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-03 15:10:48 +00:00
dalcorso f82b198334 Bug fix: in some cases ierr was not initialized. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6232 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-03 08:53:21 +00:00
dalcorso 80ed6d2fac elph and image parallelization not implemented yet. Introduced a check in 
this case.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6225 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-26 10:28:10 +00:00
dalcorso 839221ccd9 Small update needed after last commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6222 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-25 17:12:46 +00:00
dalcorso 931ec92fcb Image parallelization of the phonon code. Some ideas on how to split 
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
dalcorso 0f2eea7b91 Small change. For tests max_seconds=1 is too long. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6216 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-24 14:45:09 +00:00
giannozz abb9182ba8 Variable 'multiplicity' removed from input 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6214 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-24 09:10:27 +00:00
dalcorso d7f0f1dc2c Small problem in yesterday commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6213 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-24 06:38:37 +00:00
dalcorso d3b85d760a Small changes, forgotten in previous commits. 
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
dalcorso 222cd635ab A tentative to improve the recover feature of the phonon. When stopping for 
cpu_time > max_seconds, close all files before exiting. Maybe this is
useless. Hopefully it is harmless.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6208 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-23 14:58:19 +00:00
dalcorso 2031431a15 Phonon parallelization cleanup: Another bcast limited to its image. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6204 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-23 08:24:00 +00:00
dalcorso 8349943fc7 Small bug fix: another problem with the new recover. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6203 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-23 08:20:40 +00:00
dalcorso 1b5d9e0e8e Small change: Allocate and deallocate pert in the same file. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6199 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-23 07:56:31 +00:00
giannozz f4eff45a9b make.depend updated (with install/makedeps.sh script) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6197 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-22 22:01:08 +00:00
dalcorso 9d5f97798b A small problem with the new recover. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6186 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-20 15:56:28 +00:00
dalcorso c8e1c1388d Harmless bug fix: an unitialized variable was assigned when lgamma=.true.. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6185 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-20 15:44:17 +00:00
dalcorso 9e158230bb Bug fix: fildrho is opened by ionode but was closed by all processors with 
me_pool=0.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6184 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-20 14:58:47 +00:00
dalcorso 805a8682ff A general cleanup of the phonon parallelism. Now the mp_bcast is done 
within a single image.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6178 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-19 10:15:37 +00:00
obm 4cca843b9b A very small bug preventing compilation: lgamma was not declared from the corresponding unit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6175 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-18 15:51:47 +00:00
dalcorso f41502d28e Bug fix: The recovered second order response did not coincide with the 
unrecovered calculation.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6169 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-18 12:15:02 +00:00
dalcorso 55a2421111 A small change to the zue recover. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6168 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-18 08:58:51 +00:00
dalcorso 45546f36d6 Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6164 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-17 11:41:12 +00:00
dalcorso d058725e7b Bug fix: in some cases the k point reduction was not done correctly when 
t_rev is important.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6159 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-17 08:38:01 +00:00
dalcorso 47bb2ff359 Another small addition for the phonon recover. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6158 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-17 07:39:07 +00:00
dalcorso 0a81ea40cd A major reorganization of the phonon recover logic. 
Main advantages:
1) Some initialization parts are not calculated.
2) It should be possible to recover after reaching self-consistency
   without doing additional iterations.
It will require some tuning. So please report any anomalous behaviour.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6155 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-16 17:04:25 +00:00
dalcorso b02d2fed18 The existence of the restart and recover files is checked only once. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6154 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-16 16:01:00 +00:00
dalcorso 8c60496e75 Started recover cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6153 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-16 14:35:38 +00:00
dalcorso 9fe8b63351 Introduced a check to avoid problems with restart in quite rare cases. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6152 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-16 14:31:47 +00:00
dalcorso ddc33a4590 Subtle bug fix: zue was not correct after an elop calculation because 
for the last k point pcxpsi was calculated at k+dk and not at k.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6151 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-16 13:16:46 +00:00
dalcorso 7a8dc0707d Bug fix: a file was opened by ionode and closed by all nodes. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6148 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-14 04:59:57 +00:00
dalcorso ce2b7cfe08 Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6147 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-13 17:15:30 +00:00
dalcorso 11871fb770 Cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6146 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-13 17:14:12 +00:00
dalcorso 872019944d Avoid repeating electric field calculations if the tensors are available 
on file.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6142 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-12 17:17:14 +00:00
dalcorso 1c7558e16f Small change to comments. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6140 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-11 17:23:54 +00:00
dalcorso eec6da7424 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6138 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-11 08:21:58 +00:00
dalcorso 9df378e609 Sorry, previous commit was not complete. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6137 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-11 08:05:08 +00:00
dalcorso 21e44a8bcb Another small cleanup of the phonon driver. 
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
dalcorso 2b59b1bdad Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6134 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-10 16:50:23 +00:00
dalcorso ad0619282d Bug fix: the phonon recover was not working in the PAW case. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6128 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-10 09:18:57 +00:00
dalcorso 69db3b0b2e Bug fix: recently introduced mixing of dbecsum broke the phonon recover in the 
electric field case.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6125 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-10 08:36:34 +00:00
giannozz 90a501d84e variables ortho_para and use_task_group moved from control_flags to 
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
dalcorso 45de56e533 Small change. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6121 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-09 15:33:00 +00:00
giannozz 3ddfa0f460 More of the same 
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
giannozz fcb09dd617 More initialization cleanup: clock and stack initialization moved into 
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
giannozz 805b860d62 Merge of initial printout between CP and PW: CPV/environment.f90 moved 
to Modules/environment.f90 and generalized to PW and other codes.
PW/startup.f90 is kept as a wraper for now. The initial message in CP
looks now like the one in PW (please check if it satisfactory). The
compilation date has disappeared from info printed by CP: was it useful?
Makefiles and make.depends updated. ld1 does not depend any longer upon
files in PW/ . Miscellaneous cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6111 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-06 17:28:19 +00:00
dalcorso 7a6915897c Very small cleanup. 
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
dalcorso c23c20951a Update of make.depend. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6099 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-02 10:21:13 +00:00
dalcorso 21488c1aa2 Further (and probably final) cleanup of the phonon main driver. 
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
paulatto e5f685743a Added iostat check for REWIND of stdin, if it works good, if it doesn't it 
at least tells the user what's caused the error.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6090 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-29 16:14:07 +00:00
dalcorso b2b99dff4d Further cleanup of the main phonon driver. 
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
dalcorso 557a6de098 Further cleanup of the phonon main driver. 
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
dalcorso 2774a41ef1 Further cleanup of the main phonon driver. 
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
dalcorso 53f9ff844d Started some cleanup of the main phonon driver. 
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
dalcorso 4d1a9eb353 More bec_type use. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6085 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-27 13:13:15 +00:00
dalcorso fb224723cb The mixing of dbecsum in the PAW case introduced also for the electric field perturbation. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6084 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-26 05:44:09 +00:00
dalcorso d76315048b Small change of ph.x output. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6082 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-23 13:25:11 +00:00
dalcorso d0c3687099 Further use of nspin_mag in array dimensions. 
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
dalcorso 39cb43eac6 Save memory in the nonmagnetic spin-orbit case. Some variables are 
allocated nspin_mag.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6079 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-23 11:11:36 +00:00
paulatto 357e5dbf36 String comparison changed from case-sensitive to case-insensitive (which 
is appropriate, provided the case-insensitiveness of fortran namelists)
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6076 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-23 07:19:09 +00:00
paulatto b3ce7912f4 If the title line is not specified, in a ph.x input, input is rewinded and 
a default value is used instead.
 LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6074 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-23 06:43:15 +00:00
dalcorso 147277c5f8 Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6072 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-23 04:58:50 +00:00
dalcorso 111d1f4be1 Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6067 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-21 13:36:55 +00:00
dalcorso cfb435faba Harmless bug fix: Wrong dimension. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6066 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-21 12:22:28 +00:00
dalcorso 81d2b3fb9b becp_type used more extensively in the phonon code. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6062 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-21 06:34:59 +00:00
dalcorso 2905434654 Further cleanup using becp_type. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6057 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-20 13:46:17 +00:00
dalcorso 660c1d6153 Some cleanup due to the use of becp_type. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6055 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-20 12:50:28 +00:00
dalcorso cbe9ca1d40 Some cleanup of the phonon input. lnscf variable removed. Introduced 
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
dalcorso c3553ebeeb Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6050 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-20 06:37:50 +00:00
dalcorso 2cfbf0ea37 dpqq and dpqq_so are now kept in the crystal basis. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6049 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-20 06:18:03 +00:00
dalcorso d2ccad0d2e Parameter max_irr_dim removed from phonon and from d3. 
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
dalcorso adb3b36b6e Another small cleanup due to the becp modifications. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6005 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-14 15:19:08 +00:00
dalcorso 31acfe8f4c Small cleanup due to recent changes of becp. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6004 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-14 14:47:36 +00:00
dalcorso ffc76c84c0 Small cleanup. add_vuspsi does not use psi. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6002 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-14 14:32:37 +00:00
giannozz 34a0670cfe Updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5989 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-01 19:27:39 +00:00
dalcorso ffb129fd5a Bug fix: Problems with the recent changes to becp in the noncollinear case. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5965 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-22 14:55:15 +00:00
dalcorso 655c197ab5 Routines write_q, write_control_ph, write_status_ph moved to ph_restart. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5964 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-22 14:51:54 +00:00
dalcorso 8136dd3e4b With normal verbosity, k-points are printed only when nks<100. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5960 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-22 07:57:16 +00:00
degironc 1883640eb7 additional bec_type-related changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5959 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-21 13:38:34 +00:00
degironc 190839d0c6 more becp simplifications. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5956 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-19 08:32:22 +00:00
marsamos 0f6c594673 add inclusion of module coulomb_vcut for -DEXX compilation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5948 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-18 12:55:31 +00:00
giannozz 637e1cd92b gfortran workaround for deallocation of newly introduced becp derived 
variables. I think that all __GFORTRAN workaround are no longer needed
in new versions of gfortran (4.3, maybe also 4.2): can anybody with
access to several gfortran versions please verify? it is sufficient to
remove -D__GFORTRAN and see what happens. The phonon code doesn't seem
to work anyway, even with recent gfortran versions


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5940 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-18 09:46:38 +00:00
degironc fb6d84f554 In an attempt to unifying the management of becp-like variables in various cases 
(gamma_only, noncolin and generic k) a derived data-type bec_type is introduced
in becmod with component %r (for gamma real case), %nc (for non colinear case)
and %k (for the generic k case) .
The changes were tivial (rbecp -> becp%r, becp->becp%k, becp_nc->becp%nc) but
pervasive... I tried my best to test that everything is ok

stefano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5937 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-16 15:26:25 +00:00
degironc 21bf06cb44 calculation of [H,x]psi> isolated from PH/dvpsi_e.f90 and put in 
PW/commutator_Hx_psi.f90. This last routine only uses variables
already defined in PW.

stefano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5932 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-14 20:32:23 +00:00
degironc ea12898a5d first implementation of Martyna-Tuckerman method to decouple periodic 
images in a cluster calculation.  Still to be tested in parallel, it
 has been tested for Gamma vs 0 0 0 and for nspin=1 and 2. Forces seem
 to be ok. In the few cases considere there is no significant increase
 of workload with respect to the periodic calculation.

 plot_io.f90 moved from PP to flib because it may be needed
 in PW/martyna_tuckeman.f90 for debugging and in this way circular
 references are avoided. It only USE low-level modules like io_global,
 kinds, and constants so it should be ok.

 Module ws_base.f90 added in Modules. It deals with basic operations
 associated to Wigner-Seitz cell. The implementation should be general;
 it has been tested for SC and FCC only.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5911 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-09 12:59:40 +00:00
giannozz a13cd1f18b Misplaced routines re-placed, Makefiles updated: 
Modules/vxccg.f90 split into atomic/vxcgc.f90 and flib/radial_gradients.f90
Modules/metagga.f90 moved to flib/metagga.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5884 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-04 13:40:13 +00:00
giannozz 672b9e3c64 Minor changes to allow calculations with local potentials only 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5860 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-23 10:38:29 +00:00
giannozz 368eb618e0 Patch for Coulomb potential in phonon calculations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5856 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-21 15:44:43 +00:00
marsamos 7ff33d5d03 authorship of cgsolve_all_imfreq 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5838 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-07 12:45:10 +00:00
marsamos 7be3de0dd3 added cgsolve_all_imfreq needed by GWW. Modified make.depend Makefile 
according to this new file


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5837 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-07 12:43:09 +00:00
giannozz 54d31284f8 Removed SHMEM, Makefiloes and make.depend updated; lenght => length ; misc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5814 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-04 14:34:32 +00:00
giannozz 244b5e412e Last remains of T3E support removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5812 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-03 15:48:16 +00:00
giannozz afec752184 End of this set of not-so-fundamental changes. Summary: 
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
dalcorso f3cd434235 Cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5791 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-01 14:52:34 +00:00
dalcorso 9864815263 Missing variable in yesterday commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5786 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-01 06:57:24 +00:00
dalcorso 7d563283fd Cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5785 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-31 16:51:34 +00:00
dalcorso 782373d24a Further cleanup of the zstar output. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5784 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-31 16:49:25 +00:00
giannozz 134f077ee9 There were a few occurrences of "cmplx(a,b)" (lowercase, not preprocessed). 
This is a very bad thing since the result is returned in single precision.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5783 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-31 16:37:18 +00:00
dalcorso 35ca78bfb6 Cleanup of the phonon code. epsilon and zstar are written by only one routine. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5782 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-31 15:05:13 +00:00
dalcorso 24d7bff4cf Cleanup of the spin-orbit part of the code. Shortening of a few routines. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5781 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-31 12:57:51 +00:00
obm c387a5d292 Another bug preventing compilation of PH. The makefile was referring to non-existent files. I have removed the offending 
entries, but please check


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5742 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-23 12:11:00 +00:00
giannozz 86186c5c7d Small change to the installation mechanism: the list of locations for 
modules is provided by the Makefile in each subdirectory, rather than
by make.sys. No big advantage but neater solution than before


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5737 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-22 17:18:42 +00:00
giannozz fd7a11d0dc There can be conflicts between the erf and erfc in QE and those provided 
by external libraries (e.g. recent ESSL). In order to prevent such problems,
erf has been renamed qe_erf and erfc qe_erfc


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5644 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-08 10:29:32 +00:00
giannozz e9fcfb8b9b Yet another input option: remove symmetries with fractional translations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5620 c92efa57-630b-4861-b058-cf58834340f0
 2009-06-19 13:40:43 +00:00
giannozz 04fda6d053 Makefiles updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5608 c92efa57-630b-4861-b058-cf58834340f0
 2009-06-15 08:28:43 +00:00
dalcorso 7d642e42fa A possible fix to the problem pointed out by A. Marini. Now el-ph calculations 
with trans=.false. and ldisp=.true. should be possible if dvscf was
saved on file.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5563 c92efa57-630b-4861-b058-cf58834340f0
 2009-05-20 16:21:06 +00:00
dalcorso c910ce46a5 Small change. When start_irr==0 and last_irr==0 ph.x does not write the 
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
dalcorso c2af5a16c5 *** empty log message *** 
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
dalcorso 6f6a0a356a The case lgamma+modenum was not included in previous commit. 
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
dalcorso 7e5d13a40d Ph.x does not overwrite any more the files written by pw.x. 
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
dalcorso be2416f7f5 Bug fix (only in cvs version): the phonon recover was not working in the 
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
dalcorso 54c7c2a949 The symmetry types of the modes are written in the recover files. 
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
giannozz f49e237a59 electron-phonon calculation on a uniform grid of q-points + 
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
ccavazzoni d2ad7f7f23 - adding module wrappers.o 
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
dalcorso 1114664827 nrapp or nat_todo with gamma_gamma tricks is not programmed. Added 
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
dalcorso b5503c05df Small bug fix: variable not initialized in recent commit. 
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
dalcorso 102802163b Bug fix: effective charges dF/dE + LSDA + US were wrong. 
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
giannozz 3675de688a #ifdef __INTEL moved inside clib/stack.c .The C code used to be compiled 
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
dalcorso 009a3315fd Bug fix: this routine was not correct in the parallel case. 
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
dalcorso e01974b356 The displacement patterns are classified according to the irreducible 
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
dalcorso 62a4799014 Variable lnscf removed from the phonon recover file. 
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
dalcorso 49a0e0eca4 Small cleanup. 
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
dalcorso fb6d1f0d62 Other routines with unused variables, and removed old unused routines. 
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
dalcorso a2b5ab5e50 Minor partial cleanup. Many routines declared unused variables. Many others 
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
giannozz e869b8a432 erfc set to external, i.e. the one in erf.f90 - the system erfc on some 
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
dalcorso e2598404c0 Removed the declaration of another unused variable. 
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
dalcorso 8b656e4305 Another small change to phonon. After recent changes, variable domag is no 
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
giannozz 8fa987f651 Compilation problems after recent changes 
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
giannozz 0c17468d9c More h_psi and s_psi cleanup and harmonization. There shouldn't be any 
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
giannozz 77bc23a474 Unused declarations removed 
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
dalcorso 388d41a16b Minor phonon cleanup. ZDOTC declared external. 
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
dalcorso cb815e2fc6 Needed for PAW recover. 
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
dalcorso dcf416bab5 Minor phonon cleanup. Removed a few declared but unused variables. 
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
dalcorso 016fd2d68d Phonon cleanup. The structure factor and the local potential are 
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
dalcorso 663a566f02 Added phonon recover in the PAW case. 
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
dalcorso 777830f655 Small change. 
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
dalcorso 14e96296ce Phonon cleanup. A single routine applies the projector in the conduction 
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
dalcorso 097596216d Phonon cleanup. The preconditioning variable eprec is calculated in a single 
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
dalcorso 94f4212854 Minor phonon cleanup. The rotation of dbecsum_nc is done in a single routine. 
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
dalcorso 01dc7a8303 Minor cleanup of the phonon. Default value of flmixdpot set in a single place. 
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
dalcorso 5f6123d88b Futher comments and cleanup. 
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
dalcorso c81fb61ef2 Some comments in the phonon code updated. References to the formulas in notes 
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
giannozz 0be50d26ca Dependencies updated 
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
degironc d3ebcd964d additions to makefile files needed by the new DFT+DMFT part 
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
dalcorso 9de3f198a0 Bug fix: missing broadcast of the frequencies. 
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
dalcorso 07d2f0d835 Phonon cleanup. The reading of the recover file is done by a single routine. 
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
dalcorso ec97e29ebd Bug fix: the phonon recover with modenum /= 0 was not working any more. 
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
dalcorso 9ee2377238 Cleanup of the phonon code. In the noncollinear case, the spin 
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
dalcorso 44ea523f33 Bug fix: problem with effective charges d Force / d E in the 
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
dalcorso c2bdfb0086 Further cleanup of the phonon code. The indeces of k and k+q are no more 
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
giannozz 27c6cdf10e 1) Non scf calculations use atomic positions from the data filem no longer 
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
dalcorso 1d2ceae531 Minor cleanup of the phonon code (part 2). USE phcom and USE pwcom 
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
dalcorso 8deedeccf7 Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements 
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
dalcorso 981953dde5 Minor cleanup. 
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
dalcorso 14f4b86213 Bug fix: missing deallocation. 
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
dalcorso 41417085e6 Problem with the Fermi energy shift in the noncollinear magnetic case. 
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