Commit Graph

12129 Commits

Author SHA1 Message Date
kokalj cab04b544e *xml --> *html conversion depends also on input_xx.xsl file
(dependecy added)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12713 c92efa57-630b-4861-b058-cf58834340f0
2016-08-10 17:21:52 +00:00
kokalj 268f1a89b6 Enhancement with the implemented @ref's as to provide more user friendly description (in INPUT_PW.html), bacause in many places references to variables are now linked
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12712 c92efa57-630b-4861-b058-cf58834340f0
2016-08-10 17:19:48 +00:00
kokalj f7251fc498 Extending the *.def syntax.
1. INPUT_*.def files can now reference the variables, namelists, cards. ... within the textual description using the @ref special-command, e.g.:

info {
   This variable is used for this and that. See also @ref othervar.
}

2. INPUT_*.def files can now link external documents withing the textual description using the @link special-command, e.g.:

info {
   See also the @link INPUT_PH.html file.
}

3. all instances of http://**** within the text are automatically turned into links





git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12711 c92efa57-630b-4861-b058-cf58834340f0
2016-08-10 17:13:28 +00:00
kokalj e8f00a836e Extending the *.def syntax.
1. INPUT_*.def files can now reference the variables, namelists, cards. ... within the textual description using the @ref special-command, e.g.:

info {
   This variable is used for this and that. See also @ref othervar.
}

2. INPUT_*.def files can now link external documents withing the textual description using the @link special-command, e.g.:

info {
   See also the @link INPUT_PH.html file.
}

3. all instances of http://**** within the text are automatically turned into links




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12710 c92efa57-630b-4861-b058-cf58834340f0
2016-08-10 17:12:45 +00:00
giannozz 4b5db827a8 Minor updates to the memory report
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12709 c92efa57-630b-4861-b058-cf58834340f0
2016-08-10 16:56:41 +00:00
giannozz aa62f74650 quick-and-dirty fix for phonon after the lastchanges in FFT descriptors
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12708 c92efa57-630b-4861-b058-cf58834340f0
2016-08-10 11:09:00 +00:00
sponce 25e10a883d If the code crash in the test-suite, also show the output of the code (Courtesy of Martin).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12707 c92efa57-630b-4861-b058-cf58834340f0
2016-08-10 09:23:35 +00:00
ccavazzoni 4a5d347421 - clean-up, just one sticks_map subroutine for parallel and scalar maps
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12706 c92efa57-630b-4861-b058-cf58834340f0
2016-08-10 07:52:20 +00:00
giannozz 3fd0e986b8 First draft of a memory estimator
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12705 c92efa57-630b-4861-b058-cf58834340f0
2016-08-10 07:05:34 +00:00
ccavazzoni 816ccf71ec - sticks_map now for one cutoff/map at a time
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12704 c92efa57-630b-4861-b058-cf58834340f0
2016-08-10 05:59:01 +00:00
ccavazzoni 75cb15a76d - real space grid initialization moved to fft_types module
(it was acting only on descriptor variables, noneed to keep it into module)
- name change: all function/variables named *_dlay_* renamed *_type_* for consistency

- IMPORTANT: fft_type_allocate merged with real space grid initializaiton
  some other grid functions removed/merged with fft types.
  Since some initialization has been moved elseware there could be some SIDE EFFECT

- In practice, now grid dimensions (nr1, nr2, nr3) comes with fft variable definition
  and variable allocation. 
  NEXT: review of the initialization/setting of the fft parallelization

- real space grid initialization subroutines moved to fft_types module
  (it was acting only on descriptor variables, no need to keep it in Modules)
- name change: all function/variables named *_dlay_* renamed *_type_* for consistency

- IMPORTANT: fft_type_allocate merged with real space grid initializaiton
  some other grid functions removed/merged with fft types.
  Since some initialization has been moved elseware there could be some SIDE EFFECT

- In practice, now grid dimensions (nr1, nr2, nr3) comes with fft variable definition
  and variable allocation.
  NEXT: review of the initialization/setting of the fft parallelization



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12703 c92efa57-630b-4861-b058-cf58834340f0
2016-08-09 21:38:57 +00:00
kokalj 5ca293332c some typos corrected ...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12702 c92efa57-630b-4861-b058-cf58834340f0
2016-08-09 17:08:46 +00:00
kokalj d7bb4e3f48 some further changes related to supercard tag
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12701 c92efa57-630b-4861-b058-cf58834340f0
2016-08-09 17:00:19 +00:00
kokalj c25945217d updating the QE-modes user guide, i.e., adding the neb-mode description
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12700 c92efa57-630b-4861-b058-cf58834340f0
2016-08-09 16:53:21 +00:00
kokalj 7031ff0561 adding support for supercards; the neb.x supercards will be now recognized by QE-modes
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12699 c92efa57-630b-4861-b058-cf58834340f0
2016-08-09 16:43:12 +00:00
kokalj d2477f9ae8 adding support for supercards; the neb.x supercards will be now recognized by QE-modes
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12698 c92efa57-630b-4861-b058-cf58834340f0
2016-08-09 16:18:46 +00:00
kokalj 62336fc42d ouch ...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12697 c92efa57-630b-4861-b058-cf58834340f0
2016-08-09 16:16:42 +00:00
kokalj 237f20545b adding support for supercards; the neb.x supercards will be now recognized by QE-modes
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12696 c92efa57-630b-4861-b058-cf58834340f0
2016-08-09 16:14:12 +00:00
kokalj 482854d88a the *.def --> *.xml --> *.html transformation depends on the input_xx.xsl file; adding the dependency
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12695 c92efa57-630b-4861-b058-cf58834340f0
2016-08-09 16:10:33 +00:00
kokalj 1267ef6d76 in the previous commit, the specs of BEGIN_POSITIONS/END_POSITIONS supercard were forgoten
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12694 c92efa57-630b-4861-b058-cf58834340f0
2016-08-09 16:08:05 +00:00
sponce b0f62c665b Debug of plot_band in parallel.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12693 c92efa57-630b-4861-b058-cf58834340f0
2016-08-09 15:21:34 +00:00
sponce 5ab80b1eee Ford documentation+slight changes of the tests farm parameters.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12692 c92efa57-630b-4861-b058-cf58834340f0
2016-08-09 14:38:00 +00:00
kokalj eddf6d3a58 1. all tabs expanded into white-spaces (to prevent misalignment of text)
2. some stylistic enhancements here and there ...



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12691 c92efa57-630b-4861-b058-cf58834340f0
2016-08-09 12:56:38 +00:00
kokalj 4d8ad849a3 1. better description of the neb.x input using the newly implemented supercard tags
2. some minor stylistic enhacements
3. all tabs expanded into white-spaces


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12690 c92efa57-630b-4861-b058-cf58834340f0
2016-08-09 12:53:09 +00:00
kokalj 85b6704f09 1. adding support for "supercard" element.
2. making somewhat simpler implementation of TOC
3. some changes to make more compliant HTML
4. some stylistic enhancements


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12689 c92efa57-630b-4861-b058-cf58834340f0
2016-08-09 12:49:23 +00:00
kokalj 331492bbb4 Adding support for "supercard" element. A supercard is a section of input that contains at least one namelist, card, or lower-level supercard.
An example of the supercard is the following input section of neb.x:

BEGIN_PATH_INPUT
   ... neb specific namelists and cards ...
BEGIN_PATH_INPUT


Here is how this is coded in the iNPUT_NEB.def file:

supercard BEGIN_PATH_INPUT -endtag END_PATH_INPUT {
   namelist PATH {
      ... etc.
   }
}






git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12688 c92efa57-630b-4861-b058-cf58834340f0
2016-08-09 12:47:06 +00:00
kokalj cba6638328 cleanup
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12687 c92efa57-630b-4861-b058-cf58834340f0
2016-08-09 12:44:28 +00:00
kokalj c63f411b8d Introducing a "supercard" element as to better describe the neb.x
input syntax. A supercard is a section of input that contains at 
least one namelist, card, or lower-level supercard.

An example of the supercard is the following input section of neb.x:

BEGIN_PATH_INPUT
   ... neb specific namelists and cards ...
BEGIN_PATH_INPUT


Here is how this is coded in the iNPUT_NEB.def file:

supercard BEGIN_PATH_INPUT -endtag END_PATH_INPUT {
   namelist PATH {
      ... etc.
   }
}



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12686 c92efa57-630b-4861-b058-cf58834340f0
2016-08-09 12:43:34 +00:00
sponce b00dabd765 Update reference for test 4 of epw_base.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12685 c92efa57-630b-4861-b058-cf58834340f0
2016-08-09 12:36:21 +00:00
sponce e53f3132a1 Addition of 4 tests to the test farm ( and removal of 1).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12684 c92efa57-630b-4861-b058-cf58834340f0
2016-08-09 12:28:47 +00:00
sponce 0ed0d429d1 Slight changes to EPW test farm.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12683 c92efa57-630b-4861-b058-cf58834340f0
2016-08-09 08:10:20 +00:00
sponce 1f129107cf Debug (forgot to remove invs from Time-rev in elphon_shuffle_wrap).
Debug in case of serial compilation.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12682 c92efa57-630b-4861-b058-cf58834340f0
2016-08-08 17:37:05 +00:00
giannozz b9c8267065 Reshuffling of initialization routines: call to data_structure extracted from
allocate_fft. The reason is to move the printout of summary and of the memory 
report before allocation f large arrays starts. Nothing should change apart
from minor details in the memory report. Please let me know if there are
problems in some specific cases - PG


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12681 c92efa57-630b-4861-b058-cf58834340f0
2016-08-08 13:01:39 +00:00
giannozz 958eb04411 Removal of last reference to "igkq" in the phonon code
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12680 c92efa57-630b-4861-b058-cf58834340f0
2016-08-08 12:58:16 +00:00
sponce e642777daf Removal of #def __PARA.
In very few case, has been replaced by __MPI


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12679 c92efa57-630b-4861-b058-cf58834340f0
2016-08-07 18:58:31 +00:00
sponce 8e1dbc842a Removal of the input variable tshuffle2.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12678 c92efa57-630b-4861-b058-cf58834340f0
2016-08-07 17:15:47 +00:00
sponce af1b2ed448 Removal of unused dyndia_epw subroutine.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12677 c92efa57-630b-4861-b058-cf58834340f0
2016-08-07 17:06:34 +00:00
sponce be93a2b5ab All unused variables have been removed.
CMPLX (A, B) is replace by by CMPLX (A, B, kind=DP) as it was leading to loss of precision.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12676 c92efa57-630b-4861-b058-cf58834340f0
2016-08-07 17:05:11 +00:00
sponce 2d2f2b64bf Beautification, removal of unused variables, Ford documentation.
Remove a last use igk. Place 2 more variables in io_epw. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12675 c92efa57-630b-4861-b058-cf58834340f0
2016-08-07 14:19:46 +00:00
giannozz 1f35f5dc8b Variables iunigk and igk deleted from global variables. Beware: may break some
codes that rely on them. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12674 c92efa57-630b-4861-b058-cf58834340f0
2016-08-07 13:33:29 +00:00
ccavazzoni c1b283c53c - wrong POINTER specifier
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12673 c92efa57-630b-4861-b058-cf58834340f0
2016-08-07 12:41:55 +00:00
ccavazzoni 6b25a2dc8a - the new type for the fft on the small boxes
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12672 c92efa57-630b-4861-b058-cf58834340f0
2016-08-06 09:10:51 +00:00
ccavazzoni 92503eb2cd - small boxes fft variables placed in a separate datatype, and removed from fft type
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12671 c92efa57-630b-4861-b058-cf58834340f0
2016-08-06 09:09:42 +00:00
sponce e813685cbc Beautifications + remove ifdef __PARA to improve readability.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12670 c92efa57-630b-4861-b058-cf58834340f0
2016-08-05 15:13:04 +00:00
sponce 7a7053c0e1 Further cleaning and beautification of the code.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12669 c92efa57-630b-4861-b058-cf58834340f0
2016-08-05 13:39:54 +00:00
sponce 593b4bebde Removal of the following input variables: tshuffle, tshuffle2, fileph.
lgamma is not supported by EPW anymore.
A bit more Ford doc compilant routines
Removal of unused variables


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12668 c92efa57-630b-4861-b058-cf58834340f0
2016-08-05 11:08:05 +00:00
faffinito 739ec1a202 Added FORD documentation for test.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12667 c92efa57-630b-4861-b058-cf58834340f0
2016-08-05 09:14:08 +00:00
sponce c0fddb2696 Cleaning and beautification of the code.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12666 c92efa57-630b-4861-b058-cf58834340f0
2016-08-04 17:30:15 +00:00
sponce 3d33ec4a5c More tuning of the EPW test farm.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12665 c92efa57-630b-4861-b058-cf58834340f0
2016-08-04 14:55:40 +00:00
sponce 3279e9e263 Electron and Phonon bandstructure can now be computed using band_plot with etf_mem true or false.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12664 c92efa57-630b-4861-b058-cf58834340f0
2016-08-04 14:33:09 +00:00