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763 Commits

Author SHA1 Message Date
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 3f7a70ab9a EPW trunk set as svn:external 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8329 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-14 11:32:03 +00:00
giannozz 06b0af83aa More harmonization of conversion constants 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8278 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-26 08:42:55 +00:00
ccavazzoni b1523e9198 - BUG FIX: memory leakage in gamma point simulation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8227 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-04 16:51:07 +00:00
marsamos f869d85dc4 mistake in allocate/deallocate for vec_tab_d2y in pw2gw.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8224 c92efa57-630b-4861-b058-cf58834340f0
 2011-10-28 15:12:46 +00:00
giannozz bf785dd531 There is no need (I think) to check for the number of processors when 
performing post-processing on "not-collected" wavefunctions: only the
number of processors per k-point pool is relevant in this case


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8188 c92efa57-630b-4861-b058-cf58834340f0
 2011-10-09 08:37:51 +00:00
giannozz 2b1c3a67cf Variable cell_symmetry removed. There is still a problem with electric fields. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8072 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-11 07:06:07 +00:00
marsamos 0a489bacb1 XSpectra re-organized. Fix compilation problems with pw/read_file 
and the new pseudo_read_mod



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8065 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-09 13:09:50 +00:00
giannozz da545fe0f7 Cleanup: there is no point in having the interface to W90 split into two 
pieces, one in PP and one in  Modules; unused routine removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8045 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-04 08:37:03 +00:00
giannozz 779fad75ad Cleanup: modules energies and printout_base moved to CPV where they are used. 
The only variable used in all codes, "title", moved to a new module run_info
in Modules (it may in the furture contain more stuff).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8044 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-03 19:16:03 +00:00
ccavazzoni 81338ca356 - Linear Algebra descriptor: array of integer replaced by datatype 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8022 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-28 14:33:45 +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
marsamos bbbe72098c some problems with lib in pp Makefile. Bug reported by R. Gebauer and F. Spiga 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7849 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-09 15:15:07 +00:00
giannozz 391de729b7 Final make.depend update before 4.3.1 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7820 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-25 09:56:06 +00:00
giannozz 77e2b3d9ec Variables nk1,nk2,nk3,k1,k2,k3, moved from tetrahedron module into module 
start_k (where they belong) and a separate file; in the phoon code they are
no longer stored into input_parameter (which must disappear from everywhere 
except input-related routines).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7751 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-05 14:25:03 +00:00
dalcorso b8d12bbe3d Lines of zero length are allowed when giving the input of k or q points 
in the band form. This is useful to join distant points in the BZ on the same
plot.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7727 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-29 08:08:07 +00:00
marsamos 854f65d0af bug in epsilon : 1+ dielectric_tensor replaced with 1.0*delta(i,j)+dielectric_tensor(i,j). 
bug repported by Paul Grant and Eduardo Ariel Menendez Proupin.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7684 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-14 15:02:37 +00:00
marsamos 6fd099ff1f erased optional attribute for tab_d2y in pw2gw.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7634 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-29 13:28:58 +00:00
marsamos 9e5112a36d eliminated pw2casino programm from PP 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7608 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-24 15:48:17 +00:00
marsamos 9401839111 pw2blip and pw2casino_write deleted from PP. Makefile changed accordingly. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7577 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-15 15:15:07 +00:00
giannozz f58f7ad1dd Minor cleanup in xml data file, minor pw-cp merge (calculation of number 
of atomic wavefunctions), minor documentation updates and corrections


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7507 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-17 21:27:28 +00:00
giannozz a7c131b902 Compilation problem fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7441 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-25 08:16:38 +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 59617dd793 Almost final merge of G-vector generation between PW and CP: 
- Grid dimensions for both dense and smooth grids are in Modules/griddim.f90
- Variables describing  G vectors and their mapping onto FFT grids (both
  dense and smooth) are in Modules/recvec.f90
- FFT descriptors are defined in Modules/fft_types.f90
- Variables describing G-vector distribution across processors are
  contained in Modules/stick_base.f90
- Distribution across processors of G vectors in sticks and planes
  is performed in Modules/stick_set.f90, routine pstickset, which
  also initializes FFT descriptors
- G vectors and their mapping onto FFT grids are calculated in
  Modules/recvec_subs.f90 (routine ggen: a modified version of PW one,
  replacing the CP one ggencp)
Testing is very limited but given the kind of modifications there should
be no major problem, I hope.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7384 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-05 16:04:54 +00:00
giannozz 051cb2e828 Subroutines gen_us_dij and gen_us_vkb0, apparently used only in pw2gw, 
appended to PP/pw2gw.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7383 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-05 14:37:38 +00:00
dalcorso 792f15fbd8 Compilation problems after recent commits. Postprocessing codes were not 
working any more.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7371 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-31 09:44:18 +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 7980bfd169 I forgot one directory in previous commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7342 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-22 21:45:34 +00:00
giannozz fb22f8e88e More minor variable unification 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7340 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-21 17:38:19 +00:00
sclauzer 3e1fbd0950 Another change to the name of auxiliary files used in pprojwave (parallel projections) in order to avoid overwriting problems between several jobs sharing the same outdir. 
GS


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7329 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-20 17:24:09 +00:00
obm 975b94aacf When using real space ultrasoft and trying to plot an orbital, addusdens_r 
was complaining due to internal charge drift countermesures. Workaround:
addusdens_r is called explicitly without any dirft checking. There is a
small loss in closure, but I think it is negligible for visual purposes.
Please check.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7307 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-14 14:23:27 +00:00
giannozz a869becb55 More variable harmonization: ig1,ig2,ig3 => mill 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7278 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-05 13:07:09 +00:00
giannozz 4e323de122 Oops...misspelled variable name 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7271 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-30 07:13:22 +00:00
giannozz e2c7e18e80 Minor cleanup of unused variables + release notes updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7268 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-29 17:16:42 +00:00
mdt26a db561757e4 Updated PP/pw2casino-MDloop.sh script for QMC-MD loop source code update. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7258 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-26 21:47:13 +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
nn245 648a7df12c Another fix for make depend (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7191 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-04 09:25:08 +00:00
nn245 c460bc9d83 Fix 'make depend' (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7190 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-03 12:39:51 +00:00
mdt26a 77f7e0ce67 Updated PP/pw2casino-MDloop.sh patch script for PWSCF/CASINO MD calcs. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7188 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-02 22:35:15 +00:00
giannozz db729d60c5 Forgotten in previous commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7168 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-26 08:29:11 +00:00
nn245 7aefe57bed Update patch in pw2casino-MDloop.sh (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7166 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-25 13:19:13 +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 6bfc647bc8 Grid dimensions for the smooth grid, nr[123]s and nr[123]sx, are only in 
module smooth_grid_dimensions and no longer in gsmooth. Note that in most
cases, dffts%nr[123] is used instead (of course they are the same).
Lots of changes but nothing substantial. Beware unintended side effects


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7159 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-22 15:47:22 +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
dalcorso 36bbc476a7 iflag=3 can work also in the insulating case. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7084 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-10 14:49:52 +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
dalcorso 0e923441b9 Plotband now prints information on the kx coordinate of the high symmetry 
points.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7027 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-29 05:38:23 +00:00
giannozz be2f483311 More cft/cft3s => fwfft/invfft conversion. May or may not work. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7020 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-27 08:34:27 +00:00