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1180 Commits

Author SHA1 Message Date
paulatto 8af649d92e Fixed bug that causes wrong wavefunction to be written in the noncolinear case 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13514 c92efa57-630b-4861-b058-cf58834340f0
 2017-05-16 11:51:14 +00:00
giannozz 0dfbbe7f05 Merge of write_rho between CP and PW - still no real format change. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13505 c92efa57-630b-4861-b058-cf58834340f0
 2017-05-10 20:33:14 +00:00
giannozz 415527d8ef Beginning of cleanup for charge density I/O: PW-specific routines separated 
from generic one. read/write_rho => read/write_scf for structure rho.
read/write_rho_only => read/write_only, moved to Modules/xml_io_base.f90.
Nothing substantial, but beware side effects


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13502 c92efa57-630b-4861-b058-cf58834340f0
 2017-05-09 20:04:16 +00:00
giannozz 44d31e4709 Module pwcom should not contain references to other modules 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13498 c92efa57-630b-4861-b058-cf58834340f0
 2017-05-08 15:26:53 +00:00
giannozz 2232a7f922 Variable used exclusively for the case of external fields moved to a new module 
"extfields"; make.depend updated. Just a cleanup, nothing relevant.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13494 c92efa57-630b-4861-b058-cf58834340f0
 2017-05-06 15:17:19 +00:00
giannozz 0428ce104f noincolinear case harmonized (proposed by Sasha), cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13466 c92efa57-630b-4861-b058-cf58834340f0
 2017-04-12 13:10:08 +00:00
giannozz bda81f5001 Some fixes for partial DOS with tetrahedra 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13464 c92efa57-630b-4861-b058-cf58834340f0
 2017-04-12 05:28:13 +00:00
dceresoli a70591b471 Now it's possible to restart correctly a metaGGA calculation, hence compute bands and DOS. 
If the mGGA funcional is a potential-only (i.e. TB09), perform first a SCF calculation
with input_dft='pbe+meta' (or 'lda+meta'), then a NSCF calculation with input_dft='tb09'.

You can plot the kinetic energy density tau, with plot_num=22. Documentation will be
updated next week.


--Thss line, and those below, will be ignored--

M    Modules/funct.f90
M    PW/src/io_rho_xml.f90
M    PW/src/potinit.f90
M    PW/src/v_of_rho.f90
M    PP/src/postproc.f90
M    PP/src/punch_plot.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13435 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-26 08:50:57 +00:00
ferretti 15b4aab1e5 left over debug statement removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13434 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-25 11:56:12 +00:00
giannozz e616257bd6 Not sure how this directory landed into the repository, but it shouldn't have 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13433 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-23 08:17:53 +00:00
giannozz 19e042b175 More utilities using the optimized tetrahedron method of Mitsuaki Kawamura 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13432 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-22 21:47:02 +00:00
giannozz 932479fe6c Documentation updates, plus forgotten mention of pp.x extensions, courtesy 
Leopold Talirz


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13422 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-22 09:59:21 +00:00
giannozz 0635f827dd Modules gvecs, gvect, ldaU no longer USEd by pwcom; minor changes here and there 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13409 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-17 15:25:44 +00:00
giannozz 9ef1b00e40 The new xml format with schema is now the default. Use configure option 
"--disable-xml", or add -D__OLDXML to MANUAL_FLAGS in make.inc, to revert
to the old xml format (note: configure is not yet updated). IMPORTANT NOTICE: 
some codes *.e.g CP) will no longer work with the default choice, until fixed. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13405 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-16 09:42:22 +00:00
giannozz be1f85382b Removal of unneded "/" at the end of directory names: they should already be 
there anyway (added by function "trimcheck")


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13398 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-13 21:31:29 +00:00
kokalj 3d2121892a ups. typo 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13352 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-24 14:49:11 +00:00
kokalj d634fd4303 some reformating ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13351 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-24 14:47:44 +00:00
kokalj 5e0231fc39 some reformatting and adding a doi reference 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13346 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-24 13:15:40 +00:00
kokalj c809a03a93 inserting doi 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13345 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-24 10:56:05 +00:00
smogunov 0e7921943c BUG FIX: The Fermi energy was scaled not in the right place, caused a problem 
for local analysis of magnetic anisotropy energy.
 
 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13335 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-21 09:35:26 +00:00
spigafi c6b017fad2 Getting ready for v6.1 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13319 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-18 18:37:10 +00:00
giannozz d1eb0ec084 Reverting a change that wasn't supposed to be saved 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13317 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-17 14:15:44 +00:00
giannozz 464a9a2062 More cleanup of double-precision complex that weren't. In the vast majority 
of cases, there is no difference and it's just aesthetic, but in some cases 
a tiny error may have been corrected - please verify


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13316 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-17 14:10:00 +00:00
giannozz dae80db05e Format in noncolinear and colinear case made uniform (suggested by Guido F.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13309 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-13 14:07:07 +00:00
giannozz 939f95f9ca Way too large files replaced by compressed versions 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13303 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-11 19:25:49 +00:00
pietrodelugas c87c0f5c91 updated examples for post-processing 
work function example needs some more revision 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13291 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-08 10:45:16 +00:00
giannozz f4962bef98 More improvements of the output of projwfc, suggested by Sasha Fonari 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13261 c92efa57-630b-4861-b058-cf58834340f0
 2017-01-20 11:14:35 +00:00
giannozz 8fa286cd87 Chnages to file names and formatting suggested by A. Fonari 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13260 c92efa57-630b-4861-b058-cf58834340f0
 2017-01-19 08:30:14 +00:00
paulatto 00d9a9a3ad For some mysterious reason, some compiler did not like the previous comment 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13240 c92efa57-630b-4861-b058-cf58834340f0
 2017-01-11 10:11:08 +00:00
giannozz ae996a8a1e Undocumented plot_num 13-15 (polarization), likely unused, deleted 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13232 c92efa57-630b-4861-b058-cf58834340f0
 2017-01-08 15:27:19 +00:00
giannozz 7123eef1d9 No need any longer to copy Hubbard occupancies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13231 c92efa57-630b-4861-b058-cf58834340f0
 2017-01-08 15:18:28 +00:00
giannozz 8c617be20a Patch by Leopold Talirz fixing problem with empty &inputpp section 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13230 c92efa57-630b-4861-b058-cf58834340f0
 2017-01-08 15:14:39 +00:00
giannozz f86660892c Some harmonization of old and new tetrahedra: 
- old routine computing dos, allocation and deallocation of "tetra" moved into
  module ktetra; variables tetra and ntetra are used only inside the module
- added module variable nntetra containing number of neighboring points used
  (20 for optimized tetrahedra, 4 otherwise)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13228 c92efa57-630b-4861-b058-cf58834340f0
 2017-01-08 14:14:38 +00:00
giannozz 7570c21f63 Chnages proposed by Leonard Talirz to allow multiple plotting 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13223 c92efa57-630b-4861-b058-cf58834340f0
 2017-01-05 13:55:02 +00:00
giannozz ae5c7bad26 Minor changes: cleanup of confusing and misleading comments, write a more 
informative message 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13222 c92efa57-630b-4861-b058-cf58834340f0
 2017-01-05 13:53:11 +00:00
paulatto 75ce274dd7 More fixes from Arash Mostofi befopre version 2.1 of wannier90 is released 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13220 c92efa57-630b-4861-b058-cf58834340f0
 2017-01-05 08:40:56 +00:00
giannozz 9d90e15323 Old tetrahedra-related routines moved into ktetra module with new names 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13217 c92efa57-630b-4861-b058-cf58834340f0
 2016-12-29 14:14:38 +00:00
giannozz ae2473d62b Optimized tetrahedra (Mitsuaki Kawamura) for DOS and PDOS calculations as well 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13209 c92efa57-630b-4861-b058-cf58834340f0
 2016-12-22 14:36:48 +00:00
giannozz 04c1683c67 Removal of ctrl-M - many many changes but nothing really happening 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13206 c92efa57-630b-4861-b058-cf58834340f0
 2016-12-21 16:15:04 +00:00
paulatto f4e6818df3 Tiny changes by Arash Mostofi 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13205 c92efa57-630b-4861-b058-cf58834340f0
 2016-12-21 15:35:35 +00:00
giannozz 3dce174c0d Module "ktetra" taken out of pwcom.f90 in view of some additions coming. 
Variable "ltetra" moved to common "klist" together with all other variables
setting occupations. All make.depend updated. Should be harmless.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13204 c92efa57-630b-4861-b058-cf58834340f0
 2016-12-21 14:23:06 +00:00
giannozz 8be556a13f Unused variable removed from call 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13203 c92efa57-630b-4861-b058-cf58834340f0
 2016-12-21 13:24:34 +00:00
giannozz eb5ff6a5dd Dumb error in pw_export leading to crash (thanks to Jun Jiang for noticing it) 
Minor documentatiom updates


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13189 c92efa57-630b-4861-b058-cf58834340f0
 2016-12-06 14:44:01 +00:00
giannozz 705128c0a6 Small change suggested by Guido F. 
Paolo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13181 c92efa57-630b-4861-b058-cf58834340f0
 2016-11-25 10:21:51 +00:00
giannozz 57fdf2f9ad make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13180 c92efa57-630b-4861-b058-cf58834340f0
 2016-11-24 14:35:51 +00:00
giannozz 78b22ce356 Minor cleanup, removal unused references to parallel_include 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13175 c92efa57-630b-4861-b058-cf58834340f0
 2016-11-23 19:54:19 +00:00
sponce 8452fe3701 Debug. Was not compiling on GCC. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13169 c92efa57-630b-4861-b058-cf58834340f0
 2016-11-22 11:53:59 +00:00
giannozz 4acad5b1e8 More misspells of "exciting" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13167 c92efa57-630b-4861-b058-cf58834340f0
 2016-11-21 14:32:11 +00:00
giannozz f9b88c63de exited -> excited 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13166 c92efa57-630b-4861-b058-cf58834340f0
 2016-11-21 14:13:14 +00:00
giannozz 08a362bc23 Miscellaneous cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13165 c92efa57-630b-4861-b058-cf58834340f0
 2016-11-19 18:24:14 +00:00