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46 Commits

Author SHA1 Message Date
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 029a21e845 "make clean" made cleaner 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7899 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-24 12:44:30 +00:00
marsamos 69074f6d53 missing bcast in lfound_parsing_file and input_images 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7869 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-15 12:42:31 +00:00
giannozz ee009df9a1 Minor cleanup: formats increased for the nat > 1000 case; documentation of 
recent bug fixes; improved (?) error message in NEB. I have removed the 
printout of gcut: it seems to me that it serves no purpose


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7855 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-10 08:35:20 +00:00
marsamos c5c35de91d add bcast for parsing_file_name and input_images in neb 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7852 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-10 07:48:22 +00:00
marsamos fa052010e7 added empty lines to log messages. rm some old write(0 in neb.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7808 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-18 09:07:52 +00:00
marsamos 051b652b95 deleted old GIPAW 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7785 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-17 09:38:53 +00:00
giannozz 5470ff7c9c Standard for empty character variable is ' ', not '' 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7766 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-11 08:03:44 +00:00
marsamos 890636e6d6 problems with intermediate images at parsing level solved. Bug reported by Patricia Paredes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7747 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-05 12:25:25 +00:00
marsamos f86a54df8c use int_to_char for defining pw_1.in, pw_2.in etc.. in neb.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7643 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-30 11:46:10 +00:00
giannozz 90e75439b4 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7620 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-25 18:35:26 +00:00
marsamos 38fbbe03fe small beauty things changed in stop_run_path.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7614 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-25 14:57:52 +00:00
marsamos 51f676ffbe change 'SM' with 'NEB' in environment _stop 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7613 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-25 12:57:22 +00:00
marsamos 585049264a erased a write(0) in NEB/set_defaults.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7612 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-25 12:42:58 +00:00
marsamos 7f0043ad77 add if(ionode) when redirecting stdout to unit 99 in NEB 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7611 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-25 12:29:01 +00:00
giannozz db3599e679 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7549 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-07 10:22:30 +00:00
marsamos 0ebbc20f20 neb with automatic detection of xml is now working. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7500 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-15 13:38:55 +00:00
marsamos c36bdb6929 parser for neb input generation is more robust, now accepts empty lines 
between BEGIN, END , BEGIN_PATH_INPUT, BEGIN_ENGINE_INPUT. Assignment
of stdout to find_free_unit is done after all the input related stuff ->
no fort.unit is creted for warnings in read_cards and read_namelists
all parall stuff around image parallelization is working.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7499 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-14 15:58:36 +00:00
giannozz 9a965ddd42 Removed redirections of stdout for first image in environment_start, 
re-assignement to stdout in image_io_start. The net effect should be
that NEB works as before (stdout is re-assigned and re-directed anyway)
while PH should have image 1 write to stdout. No warranty, not tested.
string_methods.f90 renamed to neb.f90.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7488 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-12 21:09:52 +00:00
marsamos 4b7207e3ba change stdout with 0 for warning messages in path_read_cards_module 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7487 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-10 15:07:36 +00:00
marsamos a44fb883bf change if(lfound_input_images==.false.) with if(.not. ...). Working 
in parallel at least on sp6


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7467 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-01 11:11:54 +00:00
marsamos 9bc501b6cd added research of argument -input_images when not parsing input file 
to be tested in parallel.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7465 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-01 10:44:58 +00:00
marsamos 989d89319d added getarg for neb input/parse file name. Modified io_tools and 
string_methods (main neb)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7454 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-27 14:19:36 +00:00
marsamos 2930eca4e6 changes in the name of path_int --> path_interpolation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7450 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-27 12:09:40 +00:00
marsamos d2a93eb180 missing file path_to_engine_mp 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7448 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-27 10:54:22 +00:00
marsamos be1936af4a change ionode to meta_ionode in neb_verify_tmpdir. Problems with close 
statement solved!!!! NEB IS WORKING IN PARALLEL!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7447 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-27 10:37:03 +00:00
marsamos 66ba7af36c no parallel with images is working. still inconsistencies with stdout (out.0_0) 
and if no redirection is done pw output is writen in two files ...
still some error messages for dummy close statement due to some check_writable.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7446 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-27 10:15:44 +00:00
giannozz 86871e5b2b Obsolete eelib dependencies, and eelib themself, removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7437 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-23 16:34:41 +00:00
marsamos 0ce2daeaa2 added starting_wfc and starting_pot to compute_scf, parall stuff for 
path_gen_inputs, modif calls to iosys, path_gen_inputs in string_methods.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7412 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-18 11:36:50 +00:00
marsamos 54c97de444 neb working with the input parser. ONLY SERIAL AT THE MOMENT!!!!!! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7407 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-17 17:05:02 +00:00
marsamos 880e645c52 more cleaning in neb. preparing thinks for introducing the input parser. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7397 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-10 17:13:35 +00:00
marsamos e1f13d3738 added io files for neb. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7334 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-20 22:18:50 +00:00
marsamos 9c88f37515 a lot of cleaning for neb. parallelism on pw is working. parall 
on images not due to pw setup checks. neb is working on sp6, linux pc
and mac (g95). More cleanind on stdin and stdout has to be done
iosys is writing on pw output before neb opens file. the parall
has to be disentangled.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7333 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-20 22:17:20 +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 14db1c13a1 NEB wasn't working any longer because of missing references to metadyn modules 
in routine compute_fes_grads, no longer used - removed with calling routine


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7223 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-17 15:46:00 +00:00
marsamos a1a04a72c2 neb has been adapted to changes in stop_run.... Now 
stop_run_path calles close_files ... NEB is still working.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7196 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-05 17:06:53 +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
marsamos a4a0b23e1b neb working also restart. To be tested in parallel. To be improved anyway. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7182 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-01 21:02:42 +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
marsamos e3c7793644 I forgot in yesterday commit to add set_defaults in NEB. The name is 
not realy apropriated as set defaults contains lscf=.true. etc
for setting control_flags for pw. Let's see later.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7112 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-30 07:44:00 +00:00
marsamos 8dc65fa2e9 some modif, now neb reads its own namelist ... working apart tcpu. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7111 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-29 14:28:11 +00:00
degironc 059309ff56 "make clean" remove neb.x 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7077 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-09 19:15:17 +00:00
marsamos 870841690f init cleaning of input.f90 --> ioneb in dir NEB. Example17 is still working 
but tcpu is -1.0


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7068 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-02 10:10:58 +00:00
marsamos 5db6a4ce74 path related routines in pwtools moved to NEB dir 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7043 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-31 03:22:54 +00:00
giannozz 64179212c8 Fixed order of linking 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7041 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-30 13:07:36 +00:00
marsamos fc60405e72 add neb files to NEB dir (all from original path files) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7037 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-30 12:11:47 +00:00