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26 Commits

Author SHA1 Message Date
degironc c5b621f845 wrong communicator was used to collect data inside the band group 
intra_pool_comm -> intra_bgrp_comm
they are the same when nbgrp=1



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11827 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-05 03:49:57 +00:00
giannozz 7ed15ae287 NaN's in stress computed with nonlocal functionals (vdw-DF), due to division 
by zero, typically when nr1x=nr1+1. 
Comment I deemed useful added to hinit1.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11783 c92efa57-630b-4861-b058-cf58834340f0
 2015-10-10 15:26:05 +00:00
thonhauser f45c44be43 svdW-DF reference added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11746 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-22 14:53:26 +00:00
thonhauser 92b79ab76a xc_vdW_DF.f90: slightly improved check for division by zero 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11736 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-17 18:48:35 +00:00
thonhauser a97a3517cd svdW-DF arXiv reference added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11735 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-17 15:55:22 +00:00
giannozz 5b283141a0 Added check to prevent division by zero. The check is not very sophisticated 
but I suspect that the problem arises only for points of the FFT array beyond 
the physical range, where the gradient of rho is exactly zero


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11721 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-13 07:58:23 +00:00
thonhauser 1c4852024f svdW-DF implemented 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11720 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-11 20:44:10 +00:00
thonhauser da1134fa1c Inserted warning about vdW-DF + nspin>1 cases; fixed inconsistency in check for such cases, but generally now produce an error anyway, as this uncontrolled approximation should not be used 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11103 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-27 01:16:05 +00:00
giannozz 2b20ce53d4 Removed some tabulators 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11039 c92efa57-630b-4861-b058-cf58834340f0
 2014-06-10 08:06:17 +00:00
gibertini a555374ba9 Fixed a mistake in the calculation of the vdW non-local contribution 
to vtxc that was affecting mainly total energy and stress.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10958 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-12 17:20:34 +00:00
riccardo f0d09c3bfa - rVV10 ported to the main trunk. The corrisponding kernel 
table can be generated, energy&potential and stress added
to the main drivers

- funct.f90 modified to accomodate the rVV10 and to clean
up new addition for VDW-DF3 and VDW-DF4 (new GGA-NL combination,
not new NL functionals)

- nspin=1 case added for NL functionals, both for vDW-DF and rVV10
*still to test*



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10591 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-08 10:56:58 +00:00
giannozz 44e7c93042 References to mp_global replaced by references to specific modules for 
each parallelization level - should be done elsewhere, mp_global is just
a compatibility layer


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10513 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-07 08:10:00 +00:00
ccavazzoni 68d56dfcf2 - commit of Axel patches to remove dependencies form mpi_world_comm 
and to setup blacs grid accordingly



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10480 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 15:47:31 +00:00
giannozz 79c73ab2ee Moe occurrences of "index" as variable. Please verify if everything is 
still working as expected


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10369 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-08 17:26:55 +00:00
thonhauser 2466212628 Fixed inconsistencies in comments regarding equation references to the vdW-DF FFT Soler method 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9678 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-29 20:30:38 +00:00
thonhauser 037654f563 vdW-DF stress reference updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9485 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-06 21:11:41 +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
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
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
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 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 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 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
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 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 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