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12129 Commits

Author SHA1 Message Date
giannozz 05e60f162c Stupid bug with startingwfc='file' and wf_collect=.true. - yet another case in 
which a useless check may become harmful. Thanks to Jia Chen.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12913 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-05 08:19:59 +00:00
sponce 2a420c8192 Write isk to crystal file 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12912 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-04 17:44:19 +00:00
sponce cf38502236 Correct allocation in case of restart and bug in electron_si constant. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12911 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-04 12:01:09 +00:00
sponce 21cb39abe3 Do proper allocation of temperature through a new restart setup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12910 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-02 12:47:05 +00:00
spigafi 65bf3e129a HDF5_LIB, not HFD5_LIB 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12909 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-02 12:19:28 +00:00
sponce 5b7eef369b Allocate tau when reading from crystal. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12908 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-02 11:43:35 +00:00
giannozz b4a149240a Oops ... bad call to a routine in a recent commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12907 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-02 06:47:40 +00:00
giannozz c4e1b8c18f Oops ... allocate instruction removed by mistake 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12906 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-01 18:00:54 +00:00
dceresoli c2953a6c8d 1. got rid of unused program_name variable 
2. using spline_ps=.true. in order to expand the reciprocal space
   max |G|, used by GIPAW to do calculations at k+q


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12905 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-01 12:42:32 +00:00
giannozz ca801249c1 The second index of "exxbuffer", used to store pairs of \psi(r) in Gamma case, 
should start from 1, not 0


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12904 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-01 11:44:16 +00:00
sponce 2bd0136c70 Add the require crystal information when lpolar = .true. in case of a restart. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12903 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-01 11:29:27 +00:00
spigafi 8ce42462e1 __PARA completely deprecated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12902 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-01 11:19:13 +00:00
sponce 7ee661b2ac Correctly allocate the ph freq w2 in case of a restart. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12901 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-01 11:04:14 +00:00
sponce b4baf5bac8 Bug in sequential corrected. 
Changed nbnd into nmodes in dynwan2bloch to reflect the physics. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12900 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-01 10:55:44 +00:00
spigafi 2a317b44e8 Entry about QE-GPU 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12899 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-01 10:31:08 +00:00
giannozz a725fe91f2 Redundant routine kpoint_global_indices replaced by global_kpoint_index. 
Everything should work (or not work) as before (not tested, no warranty). 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12898 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-01 08:20:30 +00:00
nvarini 7ea982ea34 Added LDFLAGS to build molecularnexafs. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12897 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-01 08:01:11 +00:00
pietrodelugas 2143f5ff86 syntax error fixed; prepare for write gvectors.hdf5 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12896 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-01 07:08:32 +00:00
giannozz 9426c337f1 Oops ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12895 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-31 18:30:15 +00:00
giannozz 6468059ea3 Ooops ... forgot to change the arguments of divide_et_impera 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12894 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-31 17:25:16 +00:00
giannozz b02d811a7c Some harmonization of pool subroutines; find_current_k and 
kpoint_global_indices will be merged into a single routine global_kpoint_index


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12893 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-31 17:19:26 +00:00
sponce 28575cbf89 Update two benchmarks to reflect the new EPW restart feature. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12892 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-31 16:33:18 +00:00
giannozz b5fa8cd174 Cleanup of pool operations: a general-purpose routine "poolcollect" replaces 
various specially taylored routines. Please report any anomaly in k-point 
parallelization (there shouldn't be any, but who knows).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12891 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-31 14:10:56 +00:00
sponce 4f0885453c Correction of MPI_SEEK bug: although lrepmatw is correctly defined as kind 8 bits or kind=MPI_OFFSET_KIND, 
the number "2" and "8" are default kind 4. The other as well. Therefore if the product is too large, this will crash. 
The solution (kind help recieved from Ian Bush) is to use 2_MPI_OFFSET_KIND.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12890 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-31 09:29:26 +00:00
sponce 6e08791b85 kmaps has to be true when we do a restart. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12889 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-31 09:05:05 +00:00
sponce 5aefd02d03 Removal of writing .epf to file. Everything in memory. If memory issue, this scales down with 
k parallelization. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12888 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-31 08:46:23 +00:00
sponce cbd08e75df Restart with arbitray number of cores after epmatwp has been written to file 
Some Ford doc added. 
Some unused variables cleaned. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12887 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-30 17:23:01 +00:00
giannozz 95cf2364ef Too many hyphens in "helpdoc --version", the correct syntax is "-version" 
Now "make doc" works again


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12886 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-30 16:54:59 +00:00
giannozz b4ead10e9c More I/O simplification; LSDA was likely incorrect 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12885 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-30 15:01:56 +00:00
giannozz 7f408663db More I/O simplification 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12884 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-30 13:41:14 +00:00
pietrodelugas 3e81660bed the missing pressure element has been added to the cell_controlType in the schema. Routines have been changed accordingly 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12883 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-30 09:38:41 +00:00
giannozz 1eb949ab30 Lines too long 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12882 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-30 07:50:28 +00:00
giannozz f6dca93f3e More cleanup of I/O, HDF5 and IOTK cases made more uniform 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12881 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-30 07:27:48 +00:00
giannozz 4e77496368 Some simplificaton and cleanup of new I/O 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12880 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-30 06:41:58 +00:00
spigafi 7c39aaa614 It was not compiling... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12879 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-29 18:46:57 +00:00
pietrodelugas a4eea81c77 added the writing of the g.hdf5 file, it is an ugly hdf5 with only attributes but better that one there than one that the gvecs.dat one in the end. Anyhow is going to disappear in the stable version. Thanks to Ye Luo for prompt tests 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12878 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-29 18:02:26 +00:00
giannozz 721fee214f Wavefunctions in the noncolinear case were written (in the "collected" format) 
as two files, one for up spin components and one for down spin components.
This seems to me meaningless. Now they are written as a single file.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12877 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-29 16:25:46 +00:00
ccavazzoni 810c831fa3 - allow fft dimensions to be set from input 
- clean-ups


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12876 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-29 15:58:50 +00:00
spigafi 7dbc8682dd Cleaning GPU targets. Version numbers updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12875 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-29 13:06:21 +00:00
giannozz f54a31d7b6 "vi" ahi ahi 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12874 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-29 12:49:09 +00:00
giannozz 325d3a75c6 The last changes to the makedeps script were not so smart (the script itself is 
not so smart and should be simplified as much as possible). Minor Makefile 
change: it is no longer needed to compile Modules in order to run the makedeps
script (it is sufficient to regenerate the version.f90 file). 
make.depend updated: there were several dependencies of nonexistent files.   


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12873 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-29 12:42:14 +00:00
faffinito 49a35b38d0 fixed the experimental double-buffering version 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12872 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-29 11:50:23 +00:00
giannozz efa859db8c makedeps script updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12871 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-29 07:49:22 +00:00
spigafi db91f99ce3 Prehistoric. Removed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12870 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-28 22:55:43 +00:00
spigafi f9db262ff3 I believe FERMI does not exist anymore ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12869 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-28 22:53:08 +00:00
spigafi 7097b1cfea Never properly maintained. Removed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12868 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-28 22:31:36 +00:00
spigafi de10aaed31 Very few BlueGene/Q left in the world (and soon they will be dismissed). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12867 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-28 22:29:39 +00:00
spigafi ff7d127a8c __CUDA deprecated. QE-GPU as it is packaged now is not compatible with QE 6.x 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12866 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-28 22:23:24 +00:00
spigafi a02ad988eb Updates: added __HDF5, removed __CUDA. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12865 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-28 21:11:53 +00:00
spigafi 7cb5cb70d1 Why .mod here? Deleted. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12864 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-28 17:08:32 +00:00