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102 Commits

Author SHA1 Message Date
spigafi 25be2b499c compute_scf is a simple routine, let it include into libneb.a 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9446 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-23 13:41:15 +00:00
sclauzer 961da0f58d Trying to improve the NEB user guide. Still needs some work... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9405 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-31 16:19:49 +00:00
sclauzer 8e9ca176e9 Output format of images fixed (now compatible with neb.x input). 
Small changes to the formatting of path output.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9404 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-31 11:59:22 +00:00
sclauzer 3b1d126cff Small cleanup (unused module). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9398 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-30 11:44:35 +00:00
marsamos ffb590b5a8 version changed in doc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9394 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-29 12:38:30 +00:00
dceresoli 1f7dc3f42b small correction. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9372 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-24 12:59:42 +00:00
dalcorso 04346c6451 Introduced a script to clean NEB examples. Pseudopotentials removed only with make veryclean. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9368 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-24 07:42:20 +00:00
sclauzer d8c7ae4302 Use translational periodicity to build a smooth path and avoid "jumps". 
Should solve the problem mentioned at "free advice" - point #6, in the user_guide
(but only when a nearest-neighboring unit cell is involved, not 2nd, 3rd, etc)
GS



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9356 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-21 15:30:25 +00:00
sclauzer 55cf79c057 Path input variables should be deallocated somewhere... 
here it looks the right place to me (please check).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9353 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-21 12:56:03 +00:00
sclauzer 555f09951e Consistency check on atomic species among different input images. 
BTW, why do we need all those "if(.not.allocated "?



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9349 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-21 12:26:51 +00:00
sclauzer 55c0e244fa Fixing some problems in the copy of input files (lines were split at 80th character if using Intel MPI). 
I have assumed that a previous similar fix in Modules/open_close_input_file.f90 is fine.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9260 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-06 15:05:33 +00:00
sclauzer 628df69f03 Small correction to the output. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9257 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-06 13:56:37 +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
marsamos 9265e70ebb deleted "adapted from TDDFPT ..." 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8967 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-10 13:56:53 +00:00
marsamos 203c3ef15d typo in NEB/DOc/user_guide.tex 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8966 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-10 13:54:46 +00:00
marsamos 9207d0fab5 neb doc updated to new download, unpack 
and compile mechanism



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8961 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-09 08:40:52 +00:00
giannozz c9e4a1da4f Misc minor fixes: obsolete reference to libsolvent removed; module 
"solvent" removed from dependencies; make.depend updated; cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8925 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-25 12:46:47 +00:00
giannozz 7b865b41d8 Obsolete variable removed. What is this routine useful for? I don't think these variables 
are ever used by NEB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8679 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-17 20:26:01 +00:00
paulatto 02d807788f seqopn moved to Modules/io_files.f90 not only to keep company to diropn but also to have an explicit interface. This is necessary to introduce an optional argument to specify the directory (as it had been done for davcio some time ago). This is also necessary for the d3 code, but can also help a finer grained distribution of temporary files. 
LP




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8624 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-13 15:12:29 +00:00
giannozz 0a6fd59a4c Cleanup of input file opening: removed calls to errore that would have hanged in parallel, temporary input file removed at the end 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8601 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-11 10:54:34 +00:00
marsamos 270794d622 reference dir in NEB examples moved to examples/example01 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8589 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-08 16:02:08 +00:00
marsamos 2416e8c732 neb1.ref .. were not expected to be there. deleted 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8588 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-08 16:01:06 +00:00
marsamos 8f08f90a52 NEB examples with subdir example01 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8587 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-08 15:58:26 +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
giannozz 4379423a71 Some more updates to the user guides 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8562 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-30 22:12:32 +00:00
giannozz 233ee84928 More user-guide redistribution 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8549 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-29 11:25:11 +00:00
giannozz 8e90f10e0c Trying to re-organize a single user guide into many of them 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8548 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-28 22:14:13 +00:00
kokalj b4e809b360 some minor textual layout changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8500 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-20 12:36:22 +00:00
kokalj ae62cdc370 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@8491 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-20 12:13:46 +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 ed5e47c7f4 updated some doc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8453 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-16 16:05:55 +00:00
marsamos edf721e6de small changes in NEB doc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8452 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-16 15:07:32 +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
giannozz aec3ca4aaa "informations" => "information" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8402 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-07 20:52:41 +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 c094c603a7 default values for mpime neb_comm in neb.f90 where missing. deallocate error with g95 in read_pseudo for msh array solved with an if allocated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8324 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-12 15:33:48 +00:00
giannozz cb1eb800e5 More conversion cnstants hamronization: uakbar => ry_kbar 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8281 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-26 12:48:06 +00:00
marsamos 0b4798f3cd CPV Doc now in dir CPV/Doc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8108 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-25 13:54:25 +00:00
marsamos ee4f838c24 fixed error in INPUT_CP.def . Found 
sort of solution for modules INPUT*.def. Now
used in NEB/Doc and atomic/Doc



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8103 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-23 15:39:13 +00:00
marsamos 44e41e1374 neb example num_of_images 7 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8096 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-16 11:39:31 +00:00
giannozz 5aca42ec3f Documentation for NEB moved to NEB/Doc. Not yet sure how to generate the 
human-readable files from *.def files, though.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8087 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-14 20:17:06 +00:00
giannozz e08463d6bc Added automatic tests for neb; fixed some (but not all) obsolete statements in 
README


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8085 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-14 13:18:41 +00:00
marsamos 04d927ce4a NEB doc cleaned! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8082 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-12 10:26:18 +00:00
marsamos 51ca66547a examples part of NEB user_guide cleaned 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8081 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-12 09:36:47 +00:00
marsamos dc63a47cde introduction and installation for NEB doc cleaned 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8080 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-12 09:25:12 +00:00
marsamos 1278a44a26 NEB has new dir structure. Doc is not complete. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8078 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-12 08:29:45 +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 4a1c59d710 Some k-point cleanup. No warranty it works: I don't have the possibility to 
make extensive tests now. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8051 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-05 16:05:06 +00:00
giannozz 56ff1e29e6 Serious NEB bug: an integer function wasn't defined as such. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8050 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-05 16:03:14 +00:00
marsamos 54ed61846b change io_tools into path_io_tools in NEB Makefile. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8049 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-05 13:17:59 +00:00