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291 Commits

Author SHA1 Message Date
sclauzer 76c65671c9 Support for ballistic transport with DFT+U using pseudopotential projectors added to PWcond. 
Example of usage included (needs PP with AE wfcs, added in pseudo/).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9572 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-24 09:41:28 +00:00
dalcorso 0a64c6da77 Added a script to run all PWCOND examples and a script to clean all the 
examples.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9376 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-25 13:44:48 +00:00
ccavazzoni 55990bc1a2 - new dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9235 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:44:01 +00:00
giannozz 7cfc6e68fc make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9211 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-20 13:54:45 +00:00
giannozz f7a9f33a2e integer used as logical: not all compilers like it 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9207 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-20 13:10:58 +00:00
smogunov 50aa74b1c1 Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9185 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-12 13:24:03 +00:00
smogunov f9729c4a23 Added a possibility to plot a k-resolved transmission 
using the option tk_plot, integer, if it is > 0 the code
will plot the transmission in k-space region [Full BZ x tk_plot]
Also an option to change the order of 2 loops over k and E
is introduced by using the parameter loop_ek (if .true.
E loop is outside the k-point loop) which could be useful
for 2D interfaces. (A. Smogunov)  

(A. Smogunov) 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9184 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-12 13:01:34 +00:00
giannozz ff6d238f00 Address for network download of pseudopotentials updated and moved to 
environment_variables


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8999 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-14 13:10:13 +00:00
giannozz 7c7b785364 Coommunicators in mix_pot reverted to previous value; mix_pot is 
actually used only in phonon so it can stay there. Makefiles and 
make.depend update


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8706 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-22 14:50:25 +00:00
giannozz 56b0ca1402 Cleanup of the "divide" routine. I also change the order of arguments 
so that input variables come first, output variables last. Minor 
documentatin updates


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8697 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-20 15:47:33 +00:00
marsamos 7ffce9cfd6 divide now with argument comm. all calls 
have been changed



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8692 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-20 09:34:55 +00:00
giannozz 6fbe035be4 Very minor corrections (misspells etc) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8599 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-10 13:19:37 +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
dalcorso 0c780c4270 Small change to previous commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8592 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-08 16:49:40 +00:00
dalcorso 71d71fd222 Now pwcond checks that the leads and scattering regions have been calculated 
with the same cut-offs.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8591 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-08 16:47:45 +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 1cabaf5a83 updated README for examples in PW PP PHonon PWCOND and CPV 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8569 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-02 15:31:33 +00:00
marsamos 523ae083c0 make_clean and run_all_examples copied to PWCOND/examples dir 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8519 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-20 16:57:46 +00:00
marsamos 54126e2a11 added "make doc" and "make doc_clean" on dirs Doc/Makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8508 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-20 13:13:27 +00:00
kokalj e73f5e12ba changing doc-def/input_xx.xsl to dev-tools/input_xx.xsl 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8494 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-20 12:18:23 +00:00
marsamos d909171c23 some cleaning of Doc's Makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8484 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-20 11:10:18 +00:00
marsamos feb165f333 add link to input_xx.xsl style file for NEB/Doc and PWCOND/Doc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8451 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-16 14:57:08 +00:00
marsamos 557853f646 dependency PP/xsf.o updated to PP/src/xsf.o 
in PWCOND



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8419 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-09 14:54:55 +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
smogunov c1806a87c8 Some cleaning in pwcond (A. Smogunov) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8151 c92efa57-630b-4861-b058-cf58834340f0
 2011-09-13 11:28:19 +00:00
giannozz 5ca88c4122 Exotic symmetry option made explicit (see variable "skip_equivalence") 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8140 c92efa57-630b-4861-b058-cf58834340f0
 2011-09-02 16:08:24 +00:00
marsamos b2587a6ecc now new module/Doc/Makefile for INPUT_*.def 
extended to PWCOND



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8104 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-23 15:45:52 +00:00
marsamos 8ff617c901 moved INPUT_PWCOND.def from doc-def to PWCOND/Doc 
no idea on how to generate human readable
doc. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8097 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-16 15:17:52 +00:00
marsamos beb3244f38 example02 of PWCOND now only contains pwcond related things 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8095 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-16 11:25:43 +00:00
marsamos ecca04136b PWCOND new dir structure 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8093 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-16 11:08:13 +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
giannozz 7ef57339ca Misc compilation problem in serial execution after recent changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7966 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-11 15:54:56 +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
giannozz 863a50a17d "a_0" renamed "alat" in printout to prevent confusion with Bohr radius 
and to be consistent with documentation (upon advice from Nicola Manini)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7793 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-17 11:18:28 +00:00
smogunov 191384532f Bug fix: when the write/read option is used in pwcond for the case of different leads. (A. Smogunov) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7782 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-16 08:37:29 +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 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
giannozz 893be56652 removal of unused variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7069 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-02 10:21:40 +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
nn245 2d682524e5 run makedep on directories (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6882 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-05 16:39:50 +00:00
dalcorso c35ba30d85 Small cleanup of pwcond. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6841 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-14 14:23:17 +00:00
dalcorso 9f6796f4cc Small change. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6839 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-14 13:40:34 +00:00
dalcorso 284ec662ca Missing Copyright. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6838 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-14 13:35:44 +00:00
giannozz b856043fff First preliminary step towards I/O cleanup: unused/obsolete file names 
removed, file names used only in PWCOND moved there into module cond_files


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6830 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-11 13:55:58 +00:00
dalcorso f38c1d3c7a Harmless bug fix: check of an unitialized variable. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6574 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-31 09:17:08 +00:00