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8574 Commits

Author SHA1 Message Date
calandra c7dfd02839 Added comment for better understanding of the routine. 
MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9075 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-12 07:23:23 +00:00
dalcorso 720c90733b Small bug fix: a routine called with too many arguments. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9074 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-11 14:36:15 +00:00
calandra 680b2dafb1 Small modification that allows calculation of the electron-phonon 
coupling with option 'simple' even when the dvscf is inserted
in cartesian coordinates.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9073 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-11 10:59:08 +00:00
giannozz 3c1df1567d More explicit message here as well 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9072 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-11 09:49:53 +00:00
giannozz cfd2e1fd49 More specific message on what may have gone wrong 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9071 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-11 09:45:25 +00:00
giannozz 0ed0fa3c64 Case ibrav=0 incorrectly read (not tested but should be correct now). 
Courtesy of Hongjun Xiang


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9070 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-11 06:49:04 +00:00
giannozz b6d06d7cd9 Ensemble-dynamics cleanup, preventing the usage of a syntax some compilers 
don't like (first part)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9069 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-10 15:26:52 +00:00
giannozz 7e91d72f8a Iupon suggestion by Guido Fratesi: check immediately the compatibility of 
makov-payne with lattice


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9068 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-08 12:41:22 +00:00
giannozz ea6348bae2 TDDFPT was not honoring ESPRESSO_TMPDIR environment variable 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9067 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-08 08:56:14 +00:00
giannozz 3be9889e52 Small cleanup of ensemble dynamics (preliminary to elimination of syntax some 
compilers don't like)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9066 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-08 05:58:47 +00:00
giannozz 6663b3fd6b If a package cannot be downloaded from the web, stop makefile for good and 
issue an explicit explanation on what to do


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9065 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-07 13:53:53 +00:00
giannozz f3f5a1fc2d Added warning on band plotting problems if two consecutive k-points are equal 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9064 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-06 12:10:24 +00:00
giannozz e4da7012ea Previous correction wasn't any better than the misspell 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9063 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-06 07:47:46 +00:00
giannozz 518d5b9be9 Another misspell 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9062 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-06 07:04:56 +00:00
giannozz bd932e3f19 Misspell 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9061 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-06 07:03:35 +00:00
giannozz 8df82da85d Added option --with-scalapack=intelmpi with obvious meaning 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9060 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-06 05:52:30 +00:00
dalcorso 4a8c652dfc Small cleanup of unused variables. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9059 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-05 16:17:08 +00:00
giannozz a912f60d22 Added remarks on symmetry and fractional translations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9058 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-05 13:46:11 +00:00
spigafi ceca1d40a8 Loop reverted. Even if there are not direct dependency, moving internally the nspin_mag loop produces some numerical discrepancies (when nspin_mag>1). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9057 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-05 07:55:47 +00:00
calandra bf36fb11dc A useless stop is removed from this routine. 
MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9056 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-04 14:49:58 +00:00
calandra 9865e26e1a The introduction of a new variable in dfile_name implies changes in 
all the place where dfile_name is called: 
dfile_star
io_pattern
solve_linter
dynmatrix

It is necessary to modify
dynmatrix and phonon.f90 in such a way that an integer variable iq is passed
to the routine: 
call dynmatrix(iq)
In the case ldisp=.true. and electro_phonon='Wannier' iq is
the index of the phonon momenta in the reduced Brillouin zone
(1,...,nqs).

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9055 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-04 14:49:23 +00:00
calandra f2998027cc As the variable index_q added as optional could be also needed 
in D3, in agreement with Lorenzo we decided to transform it as
a regular variable.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9054 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-04 14:43:43 +00:00
dalcorso cf771dfdd8 Input of atomic code more tollerant with fractional atomic charge 
(use at your own risk).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9053 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-04 10:06:20 +00:00
calandra 0f298c5327 Forgot to change one iq to index_q in my previous commit. 
MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9052 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-04 07:57:43 +00:00
calandra 7e8c1a33e1 Name of optional variable iq changed in index_q to 
avoid possibl double definitions when calling the routine.

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9051 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-04 07:55:41 +00:00
calandra b66d403c03 Introduced optional wariable ia with the index of the q in dfile_name 
MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9050 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-04 07:29:46 +00:00
calandra 1e9d969058 If elph_mat=.true. and ldisp=.true. then it must be 
trans=.false.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9049 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-01 21:11:30 +00:00
paulatto 85819f8733 more bugfix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9048 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-01 13:13:03 +00:00
giannozz 0ea3209d43 Potentially bogus check for ibrav=0 removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9047 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-31 20:03:59 +00:00
paulatto ed64996efc incremental bugfixes on matteo's 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9046 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-31 17:29:40 +00:00
calandra 997a173238 dfile_get_qlist was called without prefix, so the 
file could not be opened.

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9045 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-31 16:20:35 +00:00
calandra e2b88699e6 Missing rewind in dfile_get_qlist. As the file was opened with 
option 'append' this causes the program to go to the end of the
file and thus the first read option was giving EOF.

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9044 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-31 16:18:52 +00:00
oliviero 678f39872a wrong (possibly harmless) declaration in two subroutines called by the Environ module 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9043 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-30 09:35:22 +00:00
oliviero 68b0dedf1f Sorry, forgot one instance of the previous modification. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9041 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-28 14:33:13 +00:00
oliviero 9d2fbbbdef Small correction due to real-space parallelization. The loop over real-space grid-points is run only up to the effective number of grid-points in each proc. 
Mostly for a sake of clarity of the code, results of Makov-Payne correction should not change. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9040 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-28 14:31:03 +00:00
giannozz cf05e3a7e4 Comment adde 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9038 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-27 12:42:40 +00:00
paulatto 257797ac6c Option use_paw_as_gipaw of ld1.x will no more cause the UPF file to iclude 2 gipaw sections (which crashed read_upf_v2). 
Also, documentation for use_paw_as_gipaw has been added 


LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9037 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-25 13:46:55 +00:00
ccavazzoni edb3702930 - mp_reduce called only with pools communicators, 
this makes pw_restart independent of the communicetors herarchy
  above pools, e.g. independent from images communicator.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9036 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-25 06:50:03 +00:00
ccavazzoni 3072a444e0 - yet another communicator, between images and pools, to parallelize 
over perturbations in linear response codes like recomb
  Contributed by Marco Govoni



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9035 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-25 06:46:17 +00:00
ccavazzoni 79c88b83e2 - yet another communicator, between images and pools, to parallelize 
over perturbations in linear response codes like recomb
  Contributed by Marco Govoni


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9034 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-25 06:45:54 +00:00
giannozz f3f7c8ad5a Bug in stress apparently fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9033 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-25 06:20:56 +00:00
giannozz 141f9cc130 First fix to Gamma+Scalapack stress bug. It still doesn't work properly when 
the number of processors is not a divisor of the number of bands


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9032 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-24 20:13:13 +00:00
giannozz 42457c1a72 Added comments to clarify obscure parallelization strategy 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9030 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-24 14:32:39 +00:00
giannozz 6f83041c30 Misspell 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9026 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-22 19:50:16 +00:00
ccavazzoni e36e0e520c - bug fix, openmp: an object allocated outside parallel region cannot 
be deallocated inside a parallel region


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9024 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-22 12:59:07 +00:00
giannozz c617ad1ff9 CP + vdW -DF + stress (likely not yet working, though) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9017 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-21 13:10:27 +00:00
giannozz de7b82c60c makedeps.sh wasn't working as expected, make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9016 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-20 17:34:00 +00:00
giannozz e74cce9671 Missing file from previous commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9015 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-20 17:26:28 +00:00
giannozz 98711a6a3f vdW-DF implementation for CP (experimental, no stress yet) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9014 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-20 17:16:40 +00:00
giannozz f43bc630a9 Cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9012 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-19 20:29:10 +00:00