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Author SHA1 Message Date
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