scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
11,913 Commits 6 Branches 40 Tags 1.8 GiB
Commit Graph

11913 Commits

Author SHA1 Message Date
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
degironc 602dfe7db8 the k-dependent phase factor needed to compute becp is evaluated and saved 
by a separate routine whenever the current_point changes.
require some more memory (but should of the order of the size of the
fft slice of a give proc at most)




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12663 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-04 14:11:59 +00:00
degironc 1b63d71811 indexing of real_space related variable betasave(:,:,:) changed from 
(1:nat,1:nhm,1:maxir) to (1:maxir,1:nhm,1:nat) so that the needed 
operations are performed on contiguous memory positions.

calbec, add_vuspsi, .. etc   are waaay faster.

changed the indexing also in the only plase in TDDFPT where betasave was 
referred. I dont know if it appears in any hidden project



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12662 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-04 11:42:11 +00:00
sponce 4c5bab8a2b Addition of fine phonon frequency in phonon linewidths output. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12661 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-04 11:31:03 +00:00
ferretti 61f2b8811b reformatting 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12660 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-04 09:18:16 +00:00
degironc 7f3436042a input update for real_space 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12659 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-03 23:46:08 +00:00
degironc f74f5295a5 real_space extended to generic k 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12658 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-03 22:53:13 +00:00
kokalj 5d7e7e41b1 making (tranforming) dynmat.x documentation to *.def form 
(( somebody was asking on pw_forum one or two months ago, how to display vibrational modes, which, I guess, was due to lack of proper doc ))



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12657 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-03 15:11:04 +00:00
giannozz 843e40890b Forgotten small piece of a previous commit (GTH pseudopotentials) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12656 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-03 11:05:28 +00:00
sponce d15e1e802f Debug fft task to cope with QE and replacement of eptemp by a real instead of array. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12655 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-03 10:33:26 +00:00
giannozz 6732b38539 Old D3 package deleted, reference to new D3Q package added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12654 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-03 08:51:10 +00:00
kokalj 54756af677 updating ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12653 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-03 08:38:09 +00:00
kokalj 347cc144ad Implementing an old suggestion of Stefano de Gironcoli, i.e., the 
possibility to specify several variables in the see {} tag of
INPUT_*.def. E.g. now one can use:

var constrained_magnetization -type CHARACTER { 
   see { lambda, fixed_magnetization }
   ...
}

And it will work as expected: in respective INPUT_*.html correct
links to "lambda" and "fixed_magnetization" will be made.
(before a single but wrong link was made)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12652 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-03 08:37:08 +00:00
kokalj a1138e8015 Implementing an old suggestion of Stefano de Gironcoli, i.e., the 
possibility to specify several variables in the see {} tag of
INPUT_*.def. E.g. now one can use:

var constrained_magnetization -type CHARACTER { 
   see { lambda, fixed_magnetization }
   ...
}

And it will work as expected: in respective INPUT_*.html correct
links to "lambda" and "fixed_magnetization" will be made.
(before a single but wrong link was made)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12651 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-03 08:34:57 +00:00
kokalj 5fd33e1986 generate also the QE-modes package tarball 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12650 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-02 16:40:49 +00:00
kokalj 2cbb592184 adding tar-qe-modes target for making the QE-modes tarball 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12649 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-02 16:29:58 +00:00
kokalj d73b1ecb3d making the correct single quotes in verbatim mode 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12648 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-02 16:25:55 +00:00