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1873 Commits

Author SHA1 Message Date
giannozz 586c6ed2fc File $outdir/$prefix.EXIT stops the pw.x run after initialization if 
present when the run starts - please try it 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9471 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-02 11:28:26 +00:00
andrei 6cf29353c1 Added lorbm variable in namelist control in input_parameters.f90 
added lorbm variable in read_namelists.f90
added lorbm variable in read_xml_fields.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9465 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-30 15:28:22 +00:00
giannozz b9120808a1 New variable lorbm was missing in input_parameters 
make.depend updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9457 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-29 10:57:15 +00:00
giannozz fdea80a4d0 Added #ifdef's to prevent compilation errors in serial case - temporary 
fix


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9454 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-27 08:52:09 +00:00
faffinito d23f5fd30c Implementation of the ELPA library for diagonalization of real matrices. To use ELPA it's necessary to link scalapack. Use with --with-scalapack --with-elpa 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9450 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-26 15:05:22 +00:00
sbinnie e73b7ec0b2 ifdefs added to the reorderwfp_col routine to account for the serial case. Serial compilation of pw.x should now work again. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9449 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-26 10:25:38 +00:00
paulatto 100c9c1ef4 open64 did not like the previous syntax (only when -D__ISO_C_BINDING is used) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9445 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-21 12:37:15 +00:00
sbinnie b19cabaa24 Added P Umari's new re-ordering routine for the reduce grid EXX case. This should scale much better than the previous method. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9444 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-21 10:23:10 +00:00
giannozz 301a86da8c read_rho_xml merged for PW and CP. I haven't tested it for band 
parallelizartion, though, but it should be general


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9436 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-19 11:22:36 +00:00
giannozz 2ca3985458 A few more chenges, mostly aesthetic 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9435 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-19 08:36:08 +00:00
giannozz ed96b21b71 Charge density is no longer read in parallel by different pools - 
not yet the final version, needs to be merged with CP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9434 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-19 08:05:29 +00:00
giannozz 3f2a06d787 Yet another XC glitch fixed (thanks to Guido R.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9423 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-12 11:53:00 +00:00
giannozz 436c072a70 Remove < and > character from input file section when writing pseudopotentials 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9415 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-10 06:04:36 +00:00
giannozz 927dee5d85 Added info about HSE by Fabien Bruneval 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9413 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-08 14:55:08 +00:00
marsamos 31f09febfd added relax cell with constrained area for 2D systems 
contribution from Richards Charles Andrew,
Department of Physics, University of Pretoria
South Africa



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9410 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-05 14:45:57 +00:00
giannozz 5410de220f USEd routine cfft3d never actually used; make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9407 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-31 17:24:49 +00:00
marsamos c36bb052bd changes in version number 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9393 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-29 12:34:41 +00:00
giannozz 929e89efb2 celldm(1) is always set equal to alat, in order to prevent trouble in phonon 
calculations (notably using matydn/dynmat). This is a workaround: the ultimate
solution is to get rid of celldm everywhere except for reading pw.x input.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9389 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-28 15:36:14 +00:00
giannozz 8e6e30e661 Description of XC labels updated to reflect recent changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9382 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-27 20:48:04 +00:00
riccardo 01a25407ba vdW-DF2 DFT definition corrected 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9381 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-27 11:42:34 +00:00
riccardo 11e6ab0b2a New definition of rPW86 functional, where the LDA part has been removed 
from the GGA definition. The inclusion caused some integration errors



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9380 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-27 11:14:29 +00:00
dceresoli 72a7216b3c Rstoring the PRIVATE. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9378 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-27 08:50:56 +00:00
dalcorso 76af544935 Small corrections, mainly misleading routine names in error messages. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9377 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-25 14:16:17 +00:00
dalcorso d703c7eb51 Small correction to error messages. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9374 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-24 15:16:16 +00:00
dceresoli d11b54f801 write_para has more parameters now. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9373 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-24 13:41:29 +00:00
oliviero a0f3a87a8b stupid bug in the last commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9371 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-24 12:53:07 +00:00
oliviero 2cd433200f Modified compute_dipole.f90 to return the diagonal elements of the quadrupole, instead of the trace. 
Modified makov_payne.f90 accordingly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9370 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-24 11:43:54 +00:00
dalcorso 408d910acf Information on the newer parallelization levels saved on file by pw.x. ph.x 
now stops if ntask_groups > 1. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9362 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-23 08:35:26 +00:00
dalcorso 446fb52f8e Small cleanup of the error messages. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9361 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-23 08:16:50 +00:00
oliviero dfe7b47fb3 small modification for consistency, again 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9357 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-21 18:27:47 +00:00
oliviero de884dd168 small modification for consistency with other pieces of code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9350 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-21 12:34:51 +00:00
ccavazzoni ada284e274 - preprocessor directive __LOWMEM substituted by input parameter "memory" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9306 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-15 20:27:24 +00:00
ccavazzoni 8f2af7b2a6 - OpenMP parallelization of array elements rearrangement 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9304 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-15 19:48:23 +00:00
ccavazzoni e9c0710441 - remove conditional compilation pragmas 
- add optional parameters to make ggen working with both local and global sorting.
  In particular:
  if no_global_sort is present (and it is true) G vectors are sorted only locally and not globally.
  In this case no global array should be allocated and sorted (saving memory
  and a lot of computational time for large systems).



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9302 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-15 14:29:43 +00:00
sclauzer 60eb5dbed9 Small fix to input units for external calls of read_namelists 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9296 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-14 12:27:42 +00:00
degironc 1450b6ef2d mxr, the maximum number of lattice vectors contained in a sphere used for 
Grimme's correction is always at least one (the origin).



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9272 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-07 16:44:57 +00:00
ccavazzoni fd5a97c4bd - adding digits to output formats to avoid *** in very 
large run (above 10K cores)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9264 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-07 10:52:39 +00:00
oliviero bbbcab0790 small temporary commit on an environ related part 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9256 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-06 08:00:52 +00:00
gborghi 703f80502e fixed a bug in subroutine zrep_matmul_drv, inside 
QE/Modules/ptoolkit.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9251 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-03 12:57:35 +00:00
ccavazzoni 8f45a57cd6 - new ortho row/col communicators to be used 
for lambda/bec linar algebra computations


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9229 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:37:23 +00:00
ccavazzoni 0b568ae27f - moving modules from PW to Modules in order to be used 
in CP as well.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9227 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:35:10 +00:00
giannozz f9a403890f Correction to last commit: rw86 already contains Slater exchange 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9222 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-25 11:38:17 +00:00
giannozz 0acd87f4bb Comments on some recently added functionals corrected and updated, courtesy 
of Michael Sullivan


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9219 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-25 08:02:29 +00:00
giannozz 6eac9125c7 Misspell, removed unused routines, variables nax and nas merged 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9215 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-24 12:23:51 +00:00
giannozz be3290502c New attempt towards a safer mechanism to produce file version.f90 
The previous one was not working in some cases


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9212 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-20 16:10:47 +00:00
giannozz c69546aa12 Misspells 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9203 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-19 16:36:01 +00:00
ccavazzoni 30e85de960 - adding new input parameter "memory" in the control namelist 
memory can have three values: small, default, large
          ! if memory = 'small' then QE trys to use (when implemented) algorithms using less memory,
          !                     even if they are slower than the default
          ! if memory = 'large' then QE trys to use (when implemented) algorithms using more memory
          !                     to enhance performance.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9201 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-19 16:31:53 +00:00
giannozz 0db8b460c0 Better-looking error message, pdated version number (again) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9183 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-11 15:14:40 +00:00
giannozz 9e4c5be2fb An attempt to make the "error number" less viysible 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9167 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-09 15:54:44 +00:00
dceresoli e14f50ab3c Added logical variable "scf_must_converge" in namelist &electrons. 
It is .true. by default. If .false. do not stop molecular dynamics
or ionic relaxation in PW. (D.C.)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9149 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-03 14:51:30 +00:00
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