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1711 Commits

Author SHA1 Message Date
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