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Author SHA1 Message Date
giannozz 7c01062ba0 Final (?) set of changes to the build system, especially for Windows (Axel) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10590 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-07 21:06:06 +00:00
giannozz 54aa35ab00 More changes to the build system for MinGW by Axel, more Makefile cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10586 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-06 20:45:58 +00:00
dalcorso c9fefb13d1 vdw compiles again. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9911 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-31 17:20:27 +00:00
giannozz aca7492060 Reminder: do not compile VdW 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9875 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-27 21:02:10 +00:00
ccavazzoni 0229b041ca - new dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9233 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:41:07 +00:00
paulatto eebb8de9ec I've modified h_psiq in order to accept one more argument (the igkq mapping) and get rid of those if/then conditions. 
I would also suggest we should try really hard to NOT introduce this kind of hacks, especially not in core subroutines.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8622 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-13 15:06:05 +00:00
marsamos 891d1c420b examples deleted, environment_variables moved to main dir, all run_examples changed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8593 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-08 19:11:33 +00:00
giannozz 4de42518ea No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8572 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-02 22:12:26 +00:00
marsamos 34ad8ce250 VdW new dir structure 
example34 moved to VdW/examples/example01



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8422 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-10 14:08:15 +00:00
marsamos 3daa458e9e dependece on PP/open_fil updated to PP/src/open_fil 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8405 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-09 10:42:06 +00:00
marsamos 59d6818a9b PW/src PW/tools compiling makedeps updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8335 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-14 17:33:33 +00:00
marsamos 2496b745bd PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8158 c92efa57-630b-4861-b058-cf58834340f0
 2011-09-21 13:43:24 +00:00
marsamos f4fc532426 changed Makefiles for dir that depends on PH 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8114 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-26 09:57:08 +00:00
marsamos 0a37b56e2b PH/src compiling 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8113 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-25 15:39:20 +00:00
ccavazzoni 8040dea31d - grid data structure merged with the fft data structure. 
Now all variables regarding real space grid, fft and 
  their parallelization are contained into the objects:
  dfftp (dense grid) 
  dffts (smooth grid)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7973 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-14 22:14:15 +00:00
ccavazzoni 930828018e - real space grid variables (nr1, nr2, ecc...) substituted by a data type. 
Further changes will follow in order to reduce dependencies and 
  duplicate variables (especially with dfft data structure) 
  


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7961 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-10 20:56:44 +00:00
marsamos f83cfca2a0 open_input_file modified to automatically detect xml. There is no nedd 
for arg -xmlinput now.
all routines calling find_free_unit or trimcheck have been
modified. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7926 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-04 15:27:16 +00:00
sbinnie fc0cd98521 Merge lr_adddvepsi_us_[gamma,k] with adddvepsi_us. Required some minor interface changes to the latter so calls in VdW and PHONON updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7909 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-25 23:39:36 +00:00
giannozz f2a15f2747 make.depend updated; fixed mpi initialization in (seldom-used) xctest.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7436 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-23 16:14:41 +00:00
giannozz 3ee0e520b6 More variable unification: module gvecs and gsmooth merged (new name: gvecs), 
module gvect, gvecp, reciprocal_vectors merged (new name: gvect)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7348 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-24 10:19:22 +00:00
giannozz bce1b0901b More minor variable name harmonization 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7346 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-23 11:27:11 +00:00
giannozz df160c95f3 Variable ecutwfc moved from "gvect" to "wvfct" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7341 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-22 21:44:25 +00:00
giannozz 473a19205a All references to EE/ subdirectory and to libraries in Multigrid/ removed. 
Calls to variables and routines in EE/ commented, for the time being.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7226 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-18 15:49:00 +00:00
giannozz 08d96590f9 More merge of grid dimensions: 
1) variables nrxx, nr[123][x] moved from gvect to grid_dimensions
2) when the FFT descriptor, fdfftp, is presewnt, values contained
   in the descriptor are used instead
Beware unintended side effects.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7167 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-26 08:28:22 +00:00
giannozz 77648909ed Variable nrxxs removed from module gvect. Either the value in module 
smooth_grid_dimensions or in dffts%nnr is used instead. Lots of changes
but nothing substantial. Beware unintended side effects


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7164 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-24 08:05:12 +00:00
giannozz b41ba40564 Harmonization of FFT grid variables with CP: 
nrx1, nrx2, nrx3 => nr1x, nr2x, nr3x
  nrx1s,nrx2s,nrx3s=> nr1sx,nr2sx nr3sx


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7091 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-18 16:48:39 +00:00
giannozz 8ca288e338 More minor changes - version number changed to "> 4.2" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7051 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-31 13:17:07 +00:00
giannozz a561a61e98 Forgot to update GIPAW in previous commits, plus minor things (removal of 
unused routines and of unused variables)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7050 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-31 13:13:51 +00:00
giannozz bec462dfd2 More cft3/cft3 => fwfft/invfft 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7029 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-29 17:28:28 +00:00
giannozz e77d159823 Source normalization for VdW 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6850 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-18 16:54:19 +00:00
giannozz b600790521 operation between non-conformant arrays 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6646 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-19 16:31:45 +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
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 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
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 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
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 79c630046d Previous commit was not completed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6003 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-14 14:43:03 +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 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 5c2f8645f8 Removed SHMEM, Makefiles and make.depend updated; lenght => length ; misc 
Second attempt - for some reason the cvs on qe-forge more often than not
doesn't complete the job


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5815 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-04 14:36:12 +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
giannozz 5975a0d477 More of the same 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5803 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-03 08:15:09 +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
giannozz 68603defdd More references to removed files 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5744 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-23 12:18:36 +00:00