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Author SHA1 Message Date
giannozz ea318b85c4 Cleanup; removed useless and confusing wrapper write_upf (somebody 
please check if casino3upf works properly after the change)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9141 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-29 14:24:02 +00:00
giannozz 2a26e81cee Input file for pseudopotential generation written into the 
human-readable header


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9140 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-29 13:32:31 +00:00
giannozz 83e3de2912 Minor fix: temporary file isnow removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9139 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-28 22:26:21 +00:00
giannozz 359f01fc56 First attempt to write the input data for generation into the 
pseudopotential file - sems to work 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9138 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-28 22:10:45 +00:00
kolbba5 08e596df27 Fixed a bug where the name of the kernel table was cleared during NEB run 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9137 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-28 21:22:18 +00:00
giannozz 801db10bfb Cleanup of replicated constants: amconv => amu_ry 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9117 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-20 09:17:35 +00:00
giannozz e9dba46168 oops ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9115 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-20 08:10:46 +00:00
giannozz 4856f21fc0 Simplified version of capturing svn version info 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9114 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-20 08:07:11 +00:00
ccavazzoni 591121ae4f - MPI_ALLTOALLV replaced by MPI_ALLTOALL, 
it should give better performances with most MPI.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9113 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-20 07:58:26 +00:00
giannozz 6974e31b7b Some glitches with printout of svn version 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9112 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-20 06:30:55 +00:00
giannozz 9fbdae2b9c Definition of "iverbosity" made consistent between PW and CP (and with what 
the documentation says):
verbosity	iverbosity PW	CP
  'minimal'		0	-1
'default', 'low'	0	 0
  'mediumm'		1	 1
  'high'		1	 2
  'debug'		1	 3



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9110 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-19 20:42:47 +00:00
giannozz dbe8fdcf3c New functional PBEQ2D (PRL 108, 126402 (2012)) courtesy of Letizia 
Chiodo - untested for now


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9108 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-19 16:54:48 +00:00
giannozz aa9b981940 Print info on svn revision (Emine) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9107 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-19 16:23:55 +00:00
giannozz 6c60ae9aa4 DFT+D energy with nonzero probability to be correct (forces not yet) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9102 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-18 20:18:55 +00:00
dalcorso 07aca3f914 Added the possibility to generate a uniform mesh of k points in a given 
rectangle in reciprocal space. Used to make contour plots of the bands.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9098 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-18 08:25:20 +00:00
giannozz fbc79093ce Forgot in previous commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9087 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-15 17:16:35 +00:00
giannozz 863ee69b32 Added trick suggested by Emine to have the SVN revision saved into 
version.f90 . Beware portability problems: I have written it with care,
but tested on a single machine. Should not do any harm if dev-tools is 
not there, or for non-svn cases. Currently version.f90 is modified but
theinfo there is not actually used


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9086 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-15 16:02:57 +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
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 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 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 6d38ab7321 Fixed a few misspells; final deallocation of a pointer, that may 
either point to target or be allocated, removed while waiting for
an idea on how to distiguish the two cases


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9011 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-19 20:19:27 +00:00
giannozz f231e7f158 Added SO-GGA and M06L meta-gga, contributed Yves Ferro. Missing 3/5 
factor added to potinit. For some obscure reason this produces a worse
starting point in the current metaGGA tests. M06L is numerically very
unstable: there is still something to be understood about the correct
implementation of metaGGA


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8993 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-14 09:26:40 +00:00
ccavazzoni d08e0a23ea - bug fix: parallel FFT with one procs works again 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8977 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-10 21:17:17 +00:00
giannozz 052640404c Compilation problem after last commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8975 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-10 17:36:46 +00:00
marsamos 988b8476cd yukawa and erfc_simple are not independent choices for exxdiv_treatment 
boh!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8972 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-10 15:11:08 +00:00
marsamos 9ce8f4c48e version upgrade to 5.0 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8969 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-10 14:26:14 +00:00
ccavazzoni 9edd8741fd all the rearrangements of the arrays have been moved to subroutine scatter, 
this makes fft_parallel hopefully more readable,
and should allow the substitution of alltoallv with alltoall (to be tested next)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8957 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-06 14:53:22 +00:00
kolbba5 c1d9a55f92 Added vdW-DF references to output 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8952 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-04 23:34:28 +00:00
kolbba5 8708276143 Fixed a bug regarding multiple vdW kernel allocation in NEB code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8950 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-04 16:25:20 +00:00
oliviero 5baaec0884 New keyword for Environ calculations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8938 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-30 18:21:54 +00:00
oliviero b404e3239a Small modification of the ENVIRON version of pw. Makov-payne correction in the presence of a dielectric environ. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8922 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-24 13:46:15 +00:00
oliviero e37c006451 Minor changes in Environ related lines: a few more ENVIRON keywords added to the input, 
corrected a typo in compute_dipole.f90, updated band parallelization in fd_gradient.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8893 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-16 13:24:39 +00:00
dalcorso f9a7db0def Small cleanup of the saw function. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8888 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-14 08:13:58 +00:00
giannozz f2c634775c The -ndiag 1 or -northo 1 command-line option is no longer ignored by 
ScaLAPACK. If you want the ScaLAPACK default (nproc/2), do not specify 
-ndiag or -northo . Untested!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8885 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-13 10:55:43 +00:00
marsamos 0cc8c9700b ecutfock was in electrons and system namelist, now changed to system namelist 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8868 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-10 12:38:48 +00:00
dalcorso 9373fed341 The uspp1-coulomb test was crashing on my PC due to some unitialized 
variables with pure coulomb PPs.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8863 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-06 17:02:43 +00:00
marsamos f5f506651f update make.depend 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8851 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-04 12:35:19 +00:00
giannozz ee4dc429c4 Clarification on cell_dofree 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8810 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-21 21:56:51 +00:00
giannozz 699b20fd5e Ooops...my recent fix for FFT3 was still worng 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8809 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-21 20:22:58 +00:00
nvarini d8f83e3866 The memory distribution has been implemented in the stress 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8807 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-21 11:52:30 +00:00
sbinnie da16185ebc Merged espresso-EXX into trunk from r8463 onwards. This introduces the use of Custom fft grids for EXX contributions. This is controlled by the keyword ecutfock. Documentation to follow. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8804 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-19 16:37:13 +00:00
giannozz 870381d948 Too much stuff removed from fft! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8798 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-18 21:49:44 +00:00
giannozz 509a845418 FFT from ACML removed (were not working any longer and have never been 
really useful anyway); -D__ACML remved as well, documentation updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8795 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-17 15:26:26 +00:00
giannozz 4a6d178834 Misspells + minor updates to release-notes (including one announced but not 
yet committed fit)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8788 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-14 20:10:06 +00:00
giannozz 142ac7d141 'bogus' occupations in the case of CP with Wannier functions and hybrid 
functionals turns out to be wrong in addition to be bogus. Courtesy of 
Jia Chen and Lingzhu Kong


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8764 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-09 09:58:43 +00:00
paulatto d0d87f3b3a English grammar in comment 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8755 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-06 09:58:13 +00:00
ccavazzoni 5ede2ed020 forgot to commit function 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8713 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-23 10:04:23 +00:00
oliviero 4cd5b32ec2 Modified a bit the Environ structure and added a further contribution (correction of slab boundary conditions). 
All modifications within #ifdef __ENVIRON #endif statements, no effects on actual code.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8702 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-21 16:46:48 +00:00
oliviero 0c7197e26a Moved compute_e_dipole from PW/src/makov_payne.f90 to Modules. The subroutine computes total charge, 
dipole moment and quadrupole moment of a charge distribution on the dense real-space grid. 
The subroutine has been modified to accept any kind of density as input. PW/src/makov_payne.f90 modified accordingly. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8701 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-21 16:33:59 +00:00
oliviero bb4c908edd Added an user-friendly Environ keyword to specify the kind of environment (environ_type). 
By default this keyword is set to "input", but by specifying "water" all the optimized 
parameters will be set automatically during the input processing. Other environ types could 
be added in the future. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8700 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-21 15:36:54 +00:00
smogunov c200e07553 Full LDA+U scheme (with U, J, and other parameters) is implemented 
which should also work with noncollinear magnetism and FR pseudo-potentials.
Old simplified version is kept and runs by default. New implementation 
can be invoked by specifying lda_plus_u_kind = 1 (it is 0 by default). 

  


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8694 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-20 11:01:51 +00:00
ccavazzoni 15a27f2c19 - new function mp_circular_shift_left used in parallel matrix multiplication 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8687 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-19 07:53:46 +00:00
giannozz d47479f580 More removal of obsolete variables (colvar etc) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8684 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-18 14:46:07 +00:00
giannozz 8a2499e38d More removal of obsolete variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8683 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-18 14:07:19 +00:00
giannozz f1b601a86a More cleanup of unused variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8680 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-17 20:38:05 +00:00
giannozz 827ef275c6 Removal of unused and undocumented option setnfi 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8677 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-17 18:40:28 +00:00
giannozz f0473bfe93 xk and wk arrays are always allocated when reading k-points, even if not 
used, to avoid potential problems when routine "init_startk" is subsequently 
called with unallocated arguments. Suggested by Oliviero


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8674 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-17 15:32:34 +00:00
giannozz b1d2efa3cd HCTH ad OPTX special cases clearly wrong. The l;atter was not documented 
anyway


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8655 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-15 12:52:25 +00:00
oliviero c6b24ab8ef removed duplicated object from Makefile (my bad I originally put it in the wrong line) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8652 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-15 10:30:43 +00:00
giannozz d1057f2a67 Fixed a minor bug in fhi2upf.f90 and a very serious bug in PW91 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8650 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-15 09:03:10 +00:00
marsamos 1335c3b4a1 length of read and write lines in open_input_file extended to 512 char, suggestion of Wiriwan Purwanto 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8649 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-15 07:45:09 +00:00
oliviero e070fdc000 Global change in name of the solvent-related module, going from Solvent to Environ. All the modifications are still 
contained within #ifdef __ENVIRON ... #endif statements, so no effects should be present for normal compilations.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8646 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-14 16:18:50 +00:00
oliviero 4e195472f5 Some utilities developed for the Solvent module are moved into Modules because possibly of general interest. 
In particular: 
fd_gradient.f90 contains a module to perform gradients in the real space grid using finite differences. A few
different schemes have been implemented, it is necessary to initialize the finite difference calculation by 
passing the selected scheme and order to an initialization routine. The module is parallel, but not very fancy.
generate_function.f90 contains a few subroutines that generate a specific function on the real space grid. The 
possible functions are gaussian, exponenentials, gradient of gassians and gradient of exponentials. Also in this
case the subroutines are parallel and built following the scheme in the makov_payne.f90 subroutines. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8645 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-14 16:13:18 +00:00
oliviero 594c59fb28 removed obsolete solvent related modification 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8644 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-14 16:05:33 +00:00
giannozz ff5808d09e make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8635 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-13 20:30:41 +00:00
giannozz e2a842f39a Internal routines read_something renamed read_upf_something to avoid confusion 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8634 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-13 20:29:47 +00:00
paulatto 82f49ce6d0 Debug line slipped in 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8631 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-13 15:31:35 +00:00
paulatto de5f0877d2 f_link was not pubblic when using -D__ISO_C_BINDING 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8629 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-13 15:23:13 +00:00
paulatto 02d807788f seqopn moved to Modules/io_files.f90 not only to keep company to diropn but also to have an explicit interface. This is necessary to introduce an optional argument to specify the directory (as it had been done for davcio some time ago). This is also necessary for the d3 code, but can also help a finer grained distribution of temporary files. 
LP




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8624 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-13 15:12:29 +00:00
giannozz 0a6fd59a4c Cleanup of input file opening: removed calls to errore that would have hanged in parallel, temporary input file removed at the end 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8601 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-11 10:54:34 +00:00
dceresoli b5ebe9d25f 1. fixed path of 'environment variables' 
2. pw.x didn't depend on modules
3. open the actual input_file, not 'input_tmp.in'



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8597 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-10 09:54:25 +00:00
giannozz 5d96f5e70e It is safer to remove altogether the write in get_clock, since the 
routine returns -1 if the clock is not started


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8596 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-09 15:38:19 +00:00
paulatto 7046a190ea When invoking get_clock with a non-existing label the warning message can cause the code to crash. 
I.e. when get_clock is invoked in a WRITE statement (there are a few points in the code) and it is compield with xlf.

I've added an iostat= instruction to prevent he crash.




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8594 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-08 21:38:32 +00:00
giannozz 3be95060c3 Oops...the latest change didn't work at all 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8586 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-08 12:16:08 +00:00
paulatto e4e7d4e226 Apparently the t_mode c structure is not so trivial to use, removed the possobility to specify an umask in mkdir and removed the interface to chmod 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8584 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-06 15:03:21 +00:00
paulatto dd92bf644a Small fix because of mkdir returning -1 when directory already exists 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8583 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-06 14:50:38 +00:00
giannozz 5efb9c7048 Input is copied into file input_tmp.in only if it is read from standard input; 
there is no real reason to copy if the input is already read from file via the
-in, -inp, -input options


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8582 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-06 14:38:01 +00:00
paulatto 74d1529d33 On an IBM machine with g95 0.93 and gcc 4.3.4 running SLES 11 SP1 I could get the C/Fortran wrappers to 
work reliably (i.e. they always return gibberish). As a workaround I've rewritten all the wrappers and a few
more using the intrinsic C_ISO_BINDING module.

This seems to be working properly, but I could not test it on every possible compiler, furthermore some old/weird
compiler may still not implement the intrinsic module.

So, by default nothing changes, in order to use these new wrappers you have to add __ISO_C_BINDING to
the DFLAGS. I tried to add a check for that in install/configure.am but failed miserably.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8581 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-06 14:30:30 +00:00
giannozz 4de42518ea No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8572 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-02 22:12:26 +00:00
giannozz a12774fc35 Removed EXX preprocessing option: now the code will perform EXX 
calculation if so required in input. Be prepared to unexpected side 
effects, especially in postprocessing. Added Hubbard U for Ga and In.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8565 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-01 21:07:04 +00:00
oliviero a36b75f4dc Modified two keywords for Solvent calculations to conform them to the litterature on the method. 
Added a control variable to save vltot during scf. All modification only affect SOLVENT calculations and 
are within #ifdef __SOLVENT #endif statements. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8479 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-19 16:10:44 +00:00
giannozz 5cfcdbd3ee Free electrons working again, but only if there are 0 electrons! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8384 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-05 12:27:51 +00:00
spigafi d4f1c1c8c2 Both parallel and serial info on top. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8368 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-29 02:20:22 +00:00
giannozz 67d5eaeb80 startingwfc was not by default what it was supposed to be. Note that this 
will cause minor numerical differences in all tests and examples


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8361 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-23 17:23:56 +00:00
giannozz 958c729317 Misspell 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8359 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-23 11:04:21 +00:00
giannozz 9c5a74c47b Added parameters for heavy atoms (courtesy of Martin Anderssen) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8345 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-19 09:00:42 +00:00
marsamos 3f7a70ab9a EPW trunk set as svn:external 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8329 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-14 11:32:03 +00:00
sbinnie a8bcdceb09 Addition of ecutfock input parameter, and the 'Custom' fft_type in fft_interfaces. Ground work for the forthcoming variable fft_grid exx modifications. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8328 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-13 18:52:33 +00:00
marsamos c094c603a7 default values for mpime neb_comm in neb.f90 where missing. deallocate error with g95 in read_pseudo for msh array solved with an if allocated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8324 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-12 15:33:48 +00:00
ccavazzoni 6939a203c7 - check for LOWMEM availability or compatibility 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8321 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-11 09:08:26 +00:00
ccavazzoni 0322cf3811 - minor changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8317 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-11 08:19:19 +00:00
ccavazzoni 7b3f702464 - small fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8313 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-08 12:59:51 +00:00
ccavazzoni a777ee0a01 - adding preprocessing switch __LOWMEM to compile the code 
using mamory saving features (for low memory machines).
  Sometime low memory stuff conflicts with other features,
  like wf_collect and, for the time being, I prefer
  to exclude them at compile time.
  


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8312 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-08 10:48:18 +00:00
giannozz 6bca72648a Version number moved close to 5 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8302 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-05 15:09:44 +00:00
marsamos a6f4ddfba8 add distribution band index in mp_global.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8298 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-05 11:04:52 +00:00
giannozz cb1eb800e5 More conversion cnstants hamronization: uakbar => ry_kbar 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8281 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-26 12:48:06 +00:00
giannozz 6efbbc35e7 Bug 70 (CP + USPP + OPENMP - MPI) fixed, thanks to Fabio Affinito. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8240 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-14 16:32:44 +00:00
dalcorso a77369f775 Misleading error message. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8215 c92efa57-630b-4861-b058-cf58834340f0
 2011-10-22 09:08:48 +00:00
giannozz ce7ac1779a Format fixed as suggested by P. Caneva 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8190 c92efa57-630b-4861-b058-cf58834340f0
 2011-10-10 09:43:54 +00:00
dalcorso 9cfeac9fd6 Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8179 c92efa57-630b-4861-b058-cf58834340f0
 2011-10-05 07:29:52 +00:00
oliviero 773053f426 fixed a small bug for solvent in parallel calculations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8175 c92efa57-630b-4861-b058-cf58834340f0
 2011-10-03 15:36:45 +00:00
oliviero 01ae4b8d9d added some keywords to the solvent module and fixed a missed change in forces when solvent is present 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8173 c92efa57-630b-4861-b058-cf58834340f0
 2011-09-27 15:46:58 +00:00
dalcorso d49e4e85ff Bug fix: two lines mysteriously disappeared in recent commits. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8170 c92efa57-630b-4861-b058-cf58834340f0
 2011-09-27 12:18:39 +00:00
paulatto 7bf16c5699 When executing several instances of any code in the same directory one or more of them could crash while trying to delete the CRASH file (even if they have different outdir and/or prefix). Fix: if CRASH file is not deleted just print a remark. 
LP



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8157 c92efa57-630b-4861-b058-cf58834340f0
 2011-09-21 10:18:42 +00:00
giannozz 92ffca901a Yet another correction (HSE contains Slater exchange) to documentation 
on functionals


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8145 c92efa57-630b-4861-b058-cf58834340f0
 2011-09-09 14:17:32 +00:00
giannozz bbc4bdec01 Removed (again) masses in a.u. from global variables. BEWARE: I haven't 
yet noticed any problem, but there will be for sure a few exotic 
cases that will have to be fixed



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8133 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-31 19:49:28 +00:00
giannozz aabb3218ba Variable pmass removed yesterday is actually used by the phonon code. 
As a temporary workaround, it is re-added to the ions_base module.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8130 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-31 15:33:46 +00:00
giannozz 2587a5e5ac Minor cleanup: there is a single global variable for atomic masses, and 
this is in atomic mass units (amu). Masses in atomic (Ry or Ha) units 
are local variables. Should be safe but no warranty. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8126 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-31 10:54:04 +00:00
giannozz 1e2dde0f84 Nonstandard syntax fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8120 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-29 14:06:12 +00:00
sbinnie 2cd134ba07 When restarting an EXX calculation the code did not keep track of whether the EXX operator was being applied or not. 
Hence on restart both the LDA exchange and EXX operators were applied. The status of the EXX operator is now writen to data-file.xml and restart handeled properly. Thanks to SdG.

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8118 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-29 10:27:21 +00:00
dalcorso 6f5af3560b Bug fix: input lines longer than 80 characters were not treated correctly 
with some compilers.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8117 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-28 11:29:15 +00:00
giannozz 8ee080a618 Same as before for variable "nofrac" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8092 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-16 08:55:40 +00:00
giannozz efba1cfef3 Variables nosym and nosym_evc moved to the symetry module 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8091 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-16 08:37:26 +00:00
giannozz 2a122491a1 Added yet another input option use_all_frac that removes the check on 
commensurability of fractional translations with FFT grid. It is not
the default because it would break the phonon and exx in some cases


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8089 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-15 14:30:00 +00:00
degironc 5fcdfe429d a few changes needed for the ACFDT code that should not interfere with any 
other section.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8086 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-14 17:18:41 +00:00
giannozz 0a30d23113 Merged a small part of the input reading between PW and CP. Beware unexpected 
side efects in parallel execution (ther shouldn't be an, though, since CP does
not work with images rigth now)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8076 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-11 14:59:43 +00:00
giannozz 29448d9abc Minor correction 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8075 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-11 12:06:42 +00:00
giannozz 0d44f77aad Fixed dimension "npk" removed from input_parameters 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8073 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-11 12:03:17 +00:00
giannozz 2b1c3a67cf Variable cell_symmetry removed. There is still a problem with electric fields. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8072 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-11 07:06:07 +00:00
giannozz 884eb9dc05 Generation of crystal structure merged between CP and PW. Not sure it works 
in all combinations of possible cases. At least, it doesn't seem to be more
wrong than before. An undocumented option in CELL_PARAMETERS has been
documented, its behavior aligned with the expected behavior based on previous
documentation. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8063 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-08 15:44:00 +00:00
giannozz 84b3694fdf Printout and check while reading pseudppotentials in CP re-instated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8060 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-08 08:44:31 +00:00
ccavazzoni c342eb54fd maybe okvan = true when nvb > 0 and not nvb > 1 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8058 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-07 22:36:45 +00:00
giannozz 8ccaa62027 Merged PW and CP versiobs of read_pseudo.f90. A few printouts and checks 
previously made in CP are still missing


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8057 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-07 19:37:01 +00:00
giannozz 97bb4f2613 Cleanup of pseudo_dir hack. Now: pseudo_dir is what was read from output; 
pseudo_dir_cur is where PP files are after a restart.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8055 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-07 07:25:02 +00:00
giannozz c9ef03d021 Verbosity control merged between PW and CP; removed undesired dependency of 
xc_vdw_DF on input_parameters


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8054 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-06 08:43:02 +00:00
ccavazzoni bce5dc94eb - minor change 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8052 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-05 16:09:38 +00:00
giannozz 406a9770dc Ooops...new file was missing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8048 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-05 12:49:34 +00:00
giannozz 757dadfed9 Added possibility to fix atoms in variable-cell MD (using input if_pos). Not 
sure whether it works, but the way it was done before wasn't working for sure


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8046 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-04 15:34:00 +00:00
giannozz da545fe0f7 Cleanup: there is no point in having the interface to W90 split into two 
pieces, one in PP and one in  Modules; unused routine removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8045 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-04 08:37:03 +00:00
giannozz 779fad75ad Cleanup: modules energies and printout_base moved to CPV where they are used. 
The only variable used in all codes, "title", moved to a new module run_info
in Modules (it may in the furture contain more stuff).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8044 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-03 19:16:03 +00:00
giannozz 32b453caf7 Uninitialized variable causes crash in CP+WF - not sure why and whether it 
is related to the recent changes. Conflict between preprocessing option
EXX and variable with the same name solved (maybe)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8042 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-02 13:08:06 +00:00
giannozz 95129eab24 Final additions for the CP+Wannier+hybrid functionals. Changes to funct.f90 
are temporary and will disappear soon. All other CP functionalities should be
unaffected.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8038 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-02 06:45:16 +00:00
giannozz 4f9032ad2e Minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8034 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-01 14:59:44 +00:00
giannozz acee50c957 Second batch of changes and additions needed for hybrid functionals with 
Wannier functions in CP. None of these should have any effect on the other
functionalities. In order to locate changes, grep for "Kong"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8032 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-01 09:57:39 +00:00
giannozz 5fc5af1026 First batch of changes needed for hybrid functioonals in CP using Wannier 
functions - courtesy of Xifan Wu (Temple U.), Lingzhu Kong, Zhaofeng Li
(Princeton U.). There should be no effect on other functionalities.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8029 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-31 12:24:24 +00:00
giannozz ea1c8eecce Yet another reference for functionals (vdw-DF2) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8027 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-30 15:28:36 +00:00
giannozz 76b1099ce9 Link to soon-to-be-obsolete wiki page replaced by QE website link 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8026 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-30 08:04:05 +00:00
riccardo d678094304 Added reference for the c09x functional 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8021 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-28 12:43:56 +00:00
giannozz 27b008f5dd Misspells fixed. Still to be fixed: 
- references to c09 and vdw2 missing
- no explanation for keywords vdw-df-c09, vdw-df2-c09


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8017 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-27 17:43:40 +00:00
riccardo c648b33cde Added support for the C09 GGA Exchange functional 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8012 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-27 12:38:08 +00:00
ccavazzoni cb96f30caf substituting the integer array containing the 
informations about the parallelization of the linear algebra operations with a data type.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8002 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-24 21:56:14 +00:00
giannozz 1a9539465f Unused variable removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7992 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-19 13:56:11 +00:00
giannozz 309c53412a Cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7991 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-19 13:47:16 +00:00
sbinnie 1deb40c8d8 Reverting commit 7984. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7985 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-17 17:56:31 +00:00
sbinnie 45bf74d61b Changed evc to pointer type to allow more efficient memory usage in TDDFPT. Results produced by PHONON and PWSCF unaffected. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7984 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-17 16:07:42 +00:00
dalcorso 9e3888681e Problem with recent changes: nr1, nr2, nr3 read from input were not used. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7982 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-16 17:35:29 +00:00
ccavazzoni d1bfd1a41b - smallbox_grid variables substituted with structure dfftb (as for dense and smooth grid) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7981 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-16 17:14:59 +00:00
ccavazzoni 8040dea31d - grid data structure merged with the fft data structure. 
Now all variables regarding real space grid, fft and 
  their parallelization are contained into the objects:
  dfftp (dense grid) 
  dffts (smooth grid)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7973 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-14 22:14:15 +00:00
sbinnie 75d47e2970 Bugfix for open_close_input_file.f90 . 
Variable input_file was not being initialized so in the case of pw.x being called with no additional arguemtns input being provided via stdin the uninitalized value of input_file was being written to output. The variable is now initalized as a null string and furthermore if stdin is used this is printed in the output.

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7970 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-13 18:32:40 +00:00
giannozz 95bb96343c Useless message turned into something more useful. Cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7963 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-11 09:29:24 +00:00
ccavazzoni 930828018e - real space grid variables (nr1, nr2, ecc...) substituted by a data type. 
Further changes will follow in order to reduce dependencies and 
  duplicate variables (especially with dfft data structure) 
  


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7961 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-10 20:56:44 +00:00
giannozz 486a5a1717 Version number updated to 4.3.2 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7950 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-07 15:27:07 +00:00
giannozz e9c2ad24ec Finally found a nasty bug affecting in an apparently random manner the final 
scf step of a vc-relax calculation: fractional translations were multiplied by 
FFT grid dimensions and stored as integers, but the FFT grid is recalculated
in the last step. Now they are stored in crystal axis and trasformed to 
integres when needed. Note that this will not fix all potential problems
with fractional translations: only the removal of real-space symmetrization
will. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7944 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-07 07:53:00 +00:00
giannozz 4214ad31bf Incorrect calls to errore again 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7938 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-05 13:55:46 +00:00
riccardo ab59affdfd Corrected the way revPW86 is handled, since revPW86 already 
contains the LDA part the code will stop if any other LDA
contribution is activeted at the same time.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7933 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-04 21:25:16 +00:00
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 564ceb51a3 Minor documentation fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7924 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-02 07:45:18 +00:00
giannozz 16c44b5d85 Added trigonal R with threfold axis along 111 (ibrav=-5) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7920 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-30 15:38:44 +00:00
giannozz 846c50b13b Backward-compatibility with old PP format solved hopefully for good. 
Lines like the following, present in old PPs:
'PZ'
read with "read(5,'(a)') dft" yield dft equal to 'PZ' instead of PZ


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7906 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-25 14:55:05 +00:00
sbinnie d1cab52c1e Fixed broken iexch assignment for HF and OEP special names in set_dft_from_name. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7890 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-22 13:53:58 +00:00
giannozz c1fcf62c60 CP can also recognize ibrav=-12 (untested) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7887 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-16 20:02:13 +00:00
sbinnie 7c9855ab8f There is lots of code duplication between ph.x and turbo_lanczos.x . Merging h_psiq and lr_h_psiq. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7871 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-15 15:04:11 +00:00
giannozz 7e321a119e Writing "Paralellization info" in serial case doesn't look like a great idea 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7865 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-14 15:29:24 +00:00
degironc c32ef78820 bug-fix: the cell volume omega is defined as positive even when the at(*,*) vectors form a left-handed set. This is the choice made in latgen and needs to be consistently used in bfgs_module as well. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7854 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-10 08:06:19 +00:00
giannozz d873790261 Parallelization info written in a more readable (or less unreadable) way 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7832 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-04 20:55:03 +00:00
giannozz d5244a1c9e Misc changes to dynamics: 
1) in my opinion, the Andersen thermostat was not doing what it was 
supposed to do. Not sre now it does it, though.
2) the code now performs as many dynamics steps as required in input, 
even when restarting from a previous run.
3) Random number generator further randomized to prevent repeating the
same "random" configuration


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7824 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-27 18:35:35 +00:00
kucukben b4cd2c9e41 bug fixes: 
- code was not stopping anymore when two inconsistent dft were given
 - default for non-local correlation is set to "   " AND upf%dft is trimmed 
   before being written by write_upf_v2.f90. Therefore older versions of pw
   will still work if no vdW is present
 - inlc label for vdw-df is set as VDW1, consistently with the comment and 
   needed to avoid matching conflict with VDW2

ekb+sdg



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7822 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-26 11:53:24 +00:00
kucukben 36be82f40f keyword for revised-pw86 xc corrected in documentation. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7803 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-17 21:07:42 +00:00
giannozz 24384fa144 "BLYP" ws incorrectly set 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7800 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-17 16:19:17 +00:00
kucukben c3a4b89141 Tiny modification so that exclamation mark can still be used to grep energy. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7784 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-17 09:07:46 +00:00
calandra 0325d2b2a9 Added an optional variable in diropn. If diropn 
is called in the usual way:

CALL diropn (iudvrot, fildvscfrot, lrdrho, exst)

then tmp_dir is used as directory for the file to be opened,
as usual. 

If tmp_dir_ is specified in the call

CALL diropn (iudvrot, fildvscfrot, lrdrho, exst, tmp_dir_)

then tmp_dir_ is used as directory for the file to be opened.

Matteo Calandra


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7775 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-13 12:14:31 +00:00
giannozz 51d1741bd8 bfgs algorithm modified so that if the history is reset twice, it stops 
after issuing an explanatory message rather than crashing. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7770 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-12 12:26:28 +00:00
dalcorso db1c47606a Added the special name LDA among the known functionals. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7761 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-08 15:48:21 +00:00
giannozz 62b98e54ab Version number updated to 4.3.1 (even if there are still a few bugs to be fixed) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7750 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-05 14:19:38 +00:00
giannozz dc594ab397 Do not print annoying debug message 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7742 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-04 09:02:52 +00:00
dalcorso b8d12bbe3d Lines of zero length are allowed when giving the input of k or q points 
in the band form. This is useful to join distant points in the BZ on the same
plot.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7727 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-29 08:08:07 +00:00
kucukben 82517fbc5e assume_isolated flags are stored and read on restart. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7724 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-29 07:04:39 +00:00
giannozz a21722e8be Removed useless variable that was incorrectly defined 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7715 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 11:05:44 +00:00
riccardo f008b406f5 Removed files from PW and moved in Modules, added reference 
in funct.f90



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7711 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 09:15:55 +00:00
riccardo 1f6cc77656 Moved vdw-DF files from PW to Modules 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7710 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 09:09:28 +00:00
riccardo b9c4a57e4c Removal of debug messages 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7707 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-27 15:43:52 +00:00
riccardo bc21554b27 Added the non-local (nlc) flag to the dft definition. Now PP and dft 
needs five interegers to be fully defined (all the back-compatibility
has been respected).

Added drivers and functions to implement new non-local functionals.

Added the vdw-DF2 (to test).

Fixed how shortnames are handled in input (funct.f90)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7706 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-27 15:18:18 +00:00
ccavazzoni 5bab2eec03 - adding symlink function to be used with PLUMED and CP 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7699 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-25 20:58:04 +00:00
oliviero 83a97fc690 Initial step towards the commit of a brand new module for continuum solvation in PW. All the modifications in the files are within 
#ifdef __SOLVENT ... #endif blocks, so no difference in the final code for the users. Modified the Makefile and PW/Makefile to 
generate a libsolvent.a library, but only in the case where a Solvent/ directory is present in the base qe directory. 
Most of the modifications are small calls to solvent subroutines, in a few cases (in the files PW/makov-payne.f90 PW/v_of_rho.f90 
and PW/gradcorr.f90 ) some PW subroutine have been "duplicated" and modified to perform tasks required by the solvent, 
but of possible general interest. Still, all these subroutines are within #ifdef __SOLVENT #endif blocks. 
To avoid confusion, in the future these subroutines may be moved to a specific solvent_utilities.f90 file to be included in the 
PW/ directory. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7691 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-21 16:12:36 +00:00
brandoncwood d1c9ea9211 Added subroutines for Effective Screening Medium method 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7687 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-15 19:17:09 +00:00
degironc 4706ed678d negative curvature safeguard condition added to BFGS 
See added comments and/or section 18.2 (p538-539 ) of Nocedal and Wright "Numerical Optimization" for a discussion.
   Contributed by Laurence D. Marks, Northwestern Univerity



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7682 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-13 08:32:20 +00:00
giannozz 64078527c3 Version number moved to 4.3 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7648 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-01 06:43:54 +00:00
giannozz ba577580bd G-vectors are generated using the same range of Miller indices used to 
calculate the number of G-vectors and the dimension of G-vector arrays.
This should prevent mysterious errors in vc-relax. Harmless if the grid
dimensions are sufficiently large to accommodate all G-vectors; not sure
if they are not...beware unintended side effects


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7629 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-28 16:47:36 +00:00
marsamos 09f29d3ea0 forgot write(0,*) in mp_global.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7598 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-23 12:43:56 +00:00
marsamos fee627a67e image dependency eliminated from init_ortho_group. I have testd on 8 proc. 
More tests are welcome.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7595 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-23 09:57:54 +00:00
giannozz 98324ee60e Default for upscale upscaled to 100. Version number moved to 4.3b. Minor 
corrections here and there.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7586 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-16 09:30:59 +00:00
dalcorso d839754fb7 In the spin-orbit magnetic case, the starting wavefunctions are initialized 
as in the scalar relativistic noncollinear case, averaging l+1/2 and l-1/2
wavefunctions. This should be a good starting point when magnetism is
much larger than spin-orbit. A new input variable, starting_spin_angle,
is introduced to start with spin-angle functions as before.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7580 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-15 16:56:08 +00:00
marsamos 1becd2da15 added -pw2casino to plugin_arguments. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7579 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-15 15:17:37 +00:00
dalcorso ba2d1dea99 Bug fix: a recent change in a upf v2 tag was not made in the PP reader. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7575 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-15 13:42:15 +00:00
dalcorso b9d633f243 Small bug fix: the input routine was not able to deal with the case in which 
the occupations line has more entries than the number of bands, and pw.x
crashed with a misterious error.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7574 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-14 10:04:15 +00:00
sbinnie 2d85ad6ad5 Added adaptive convergence threshold to the DFT like SCF cycles when performing an EXX calculation. conv_thr_init sets the inital convergence threshold used for the first two SCF cycles, then after that the threshold is set at conv_thr_multi * dexx each time V_exx is updated, untill the threshold is >= conv_thr. adaptive_thr turns this behaviour on or off. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7570 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-11 13:45:04 +00:00
marsamos 095a16f43d added change_directory in xml_io_base 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7563 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-10 17:03:26 +00:00
marsamos f0a9e6ab3b added f_chdir to wrappers.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7561 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-10 16:42:02 +00:00
degironc fcdd951663 more ACFDT changes not affecting other features. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7559 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-10 14:16:56 +00:00
degironc 36c758fe95 modifications to the phonon code that are activated only when 
ACFDT is used. All additions are skipped when the acdft_is_active
variable is .FALSE.

sdg+nnlinh


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7558 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-09 21:39:09 +00:00
degironc 02847bdfd8 a better treatmnet of the cell stopping criterion in vcrelax with bfgs. 
NOW it stops when any stress error component (in cartesian coordinates)
is less than cell_tresh
sdg+ekb


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7548 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-06 05:44:29 +00:00
obm 91fffc8b90 Small bug preventing compilation. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7545 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-04 11:39:55 +00:00
degironc eb13e9e139 meta_io_global_start introduced anologous to io_global_start 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7543 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-04 09:09:40 +00:00
sbinnie 78e3fd0069 Fixed small-time memory leak in md5_from_file wrapper 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7537 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-01 11:38:14 +00:00
giannozz bf5f54326b Name of a tag attribute inconsistent with its contents 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7529 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-27 22:23:22 +00:00
ccavazzoni 902562f797 - parallel I/O subroutines have been made independent from 
the particular parallel group structure: the communicators
  are passed as an imput parameter


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7524 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-27 18:08:30 +00:00
ccavazzoni df835710ea - more flexible groups creation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7523 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-27 18:06:48 +00:00
giannozz 3e52fabdb0 A minor change + indentation + misspells 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7521 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-25 21:56:37 +00:00
giannozz 36aa06b24a Option -D__USE_3D_FFT wasn't working any longer 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7519 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-23 15:43:14 +00:00
sbinnie c2df30f057 Changed turbo_spectrum (TDDFPT) so that it now takes its constants from constants module. Added EVTONM and RYTONM to constants module defined using NIST values. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7518 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-23 14:18:45 +00:00
giannozz c8db6d7e7f Minor changes: relativistic PPs can also be written as semilocal (not sure 
it can be really done, though); UPF version number kept to 2.0.1 to keep
compatibility (there are no incompatible changes anyway, just an addition)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7517 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-22 21:49:12 +00:00
giannozz e81eaafb98 Added the possibility to save into the UPF file pseudopotential in 
semilocal form (if existing). Nonrelativistic case only, no idea whether
ld1 does the correct thing: anyway there is no code reading the new field.
Version number of UPF moved to 2.1.0, just in case.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7516 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-22 18:38:13 +00:00
giannozz f58f7ad1dd Minor cleanup in xml data file, minor pw-cp merge (calculation of number 
of atomic wavefunctions), minor documentation updates and corrections


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7507 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-17 21:27:28 +00:00
degironc e1b9fea1a0 better (?) definition of the initial inverse hessian in case of vc-relax. 
It should behave more or less as before for small cell volumes (about 250 au^3) but move more smoothly with bigger cells.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7506 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-17 17:24:34 +00:00
giannozz b9dd901e0f Check on total magnetization (valid for integer values only) replaced by 
a warning (that nobody will read)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7498 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-14 11:57:12 +00:00
giannozz e694bbdd4e Warning message should go to stdout, not to unit 0 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7492 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-13 14:23:41 +00:00
ccavazzoni 9a3f184427 - removing the dependency of "fft" modules from mp_global, 
now all the variables required for fft communication are contained
  in the fft data structure


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7490 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-13 11:04:51 +00:00
ccavazzoni 9cf1e7be53 - removing the dependency of "fft" modules from mp_global, 
now all the variables required for fft communication are contained
  in the fft data structure


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7489 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-13 10:55:31 +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
riccardo 4d10d94165 Vdw table now handled as PP are. The table is copied in the ".save" dir 
and then re-initialized from the ".save" dir after restart or when a
post processing calls pw_restart. cp_restart modified to respect the new
write_xc call.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7484 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-09 11:03:38 +00:00
giannozz 6a87cc3fc1 Fixed bug added during recent changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7481 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-06 08:48:34 +00:00
giannozz 2b64aec05e Forget to remove the file 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7479 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-04 11:39:10 +00:00
giannozz 89a9e6b777 All nose-related modules displaced into CPV 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7478 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-04 11:35:47 +00:00
giannozz f2b094c7dc Module cell_nose separated from cell_base and moved to CPV/ 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7477 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-04 11:16:35 +00:00
giannozz 2b7d346620 Minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7476 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-04 11:12:39 +00:00
giannozz 022d2e6a93 More minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7462 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-31 16:59:53 +00:00
giannozz 2aa1b59f73 Version number updgraded to 4.3a 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7459 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-31 15:36:43 +00:00
giannozz 7af84b2e25 Minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7458 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-31 15:23:48 +00:00
giannozz 5603993133 Primitive lattice vectors made uniform with PW: now they are stored, divided 
by alat, into global variable at(3,3). Local auxiliary vectors a1, a2, a3 are
introduced when convenient in order to reduce the number of changes. Beware
unexpected side effects.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7457 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-31 14:47:40 +00:00
giannozz bc3a13a0bc Duplicated global variables b1(3), b2(3), b3(3) merged into bg(3,3) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7452 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-27 14:04:06 +00:00
giannozz 57eee32422 meta_ionode and meta_ionode_id were initialized but not correctly used in 
startup
 CVS: ----------------------------------------------------------------------


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7449 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-27 11:55:30 +00:00
marsamos e70d77757c in mp_global now two routines mp_global_startup and mp_global_startup_new. 
startup_new takes root and comm as arguments. Added mp_image_global_module
that contains only image parallelization.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7444 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-27 10:13:23 +00:00
giannozz 096e3a5ef7 Fixed compilation problem in serial case. Not sure the fix is the good one, 
though.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7440 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-24 07:17:46 +00:00
ccavazzoni b21befe7aa - task groups variables moved inside fft_type 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7439 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-23 18:12:50 +00:00
ccavazzoni 8fb1ad0998 - eliminated module task groups (subroutines moved to fft modules) 
- added variables to fft type to store info about data distribution


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7433 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-22 18:57:51 +00:00
wparker 83372697e7 Meta-ionode now opens its own output file under image parallelization. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7428 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-20 18:19:19 +00:00
ccavazzoni 74d77d5f18 - communicator of the g-vec group passed as argument 
(it was intra_pool_comm)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7424 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-19 22:13:34 +00:00
giannozz 282da35be1 Minor cleanup in parallel initialization 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7423 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-19 22:03:00 +00:00
giannozz 0b9d315bb0 Minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7418 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-18 20:07:00 +00:00
giannozz bc430c6ee8 Minor simplification 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7410 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-17 22:04:45 +00:00
giannozz 5438b489fa Startup routines mp_start and mp_env merged into one 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7409 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-17 21:05:54 +00:00
marsamos e9c58a2c23 changed all tread in read_cards by specific ttemplate, tionvel, ... 
need for calling iteratively read_cards.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7405 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-17 16:56:19 +00:00
ccavazzoni abe304457c - communicator of the group on which g-vecs are distributed 
passed as an input parameter


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7402 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-16 08:46:52 +00:00
marsamos 3922563b60 re-set lneb and lsmd in control_flags.f90. Only for CP. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7398 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-11 09:42:53 +00:00
marsamos 139c43a65d lneb and lsmd moved from control_flags to path-variables in NEB dir 
now read_cards and read_namelists can be called specifying the unit
(unit can be different from 5).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7396 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-10 17:12:55 +00:00
ccavazzoni e01246f1ab - cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7392 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-09 23:06:12 +00:00
giannozz 59617dd793 Almost final merge of G-vector generation between PW and CP: 
- Grid dimensions for both dense and smooth grids are in Modules/griddim.f90
- Variables describing  G vectors and their mapping onto FFT grids (both
  dense and smooth) are in Modules/recvec.f90
- FFT descriptors are defined in Modules/fft_types.f90
- Variables describing G-vector distribution across processors are
  contained in Modules/stick_base.f90
- Distribution across processors of G vectors in sticks and planes
  is performed in Modules/stick_set.f90, routine pstickset, which
  also initializes FFT descriptors
- G vectors and their mapping onto FFT grids are calculated in
  Modules/recvec_subs.f90 (routine ggen: a modified version of PW one,
  replacing the CP one ggencp)
Testing is very limited but given the kind of modifications there should
be no major problem, I hope.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7384 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-05 16:04:54 +00:00
ccavazzoni 86e6932a4c - array dbeta moved to the same module of array beta 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7380 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-05 08:53:01 +00:00