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Author SHA1 Message Date
degironc 620330f595 -npot flag to deal with potential parallelization (recently suppressed) mapped into image parallelization 
a few more flags needed for ACFDT added to acfdtest.f90 (hopefully soon to be removed)
 makedeps.sh adapted to the new LR_Modules structure 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12247 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-24 19:14:59 +00:00
spigafi 3c37f2f6c7 (comment) line too long 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12246 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-24 16:32:39 +00:00
sponce 84822618b4 Memory optimization of EPW. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12245 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-24 15:15:26 +00:00
giannozz f7c86da2a7 No need to globally redefine the maximum number of plane waves (npwx) for exact exchange: 
it can be redefined locally in the only place where it is needed (compute_becxx). 
Routines allocate_nlpot and  n_plane_waves simplified a little bit.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12244 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-24 10:57:41 +00:00
dceresoli 62c2fa3526 An extra piece of information on Bader analysis. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12243 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-24 09:32:07 +00:00
giannozz c1968106bd Hybrid functionals + Ultrasoft + G-space + k-point parallelization now works. 
The bug was very interesting: the "smooth" and the "custom" grid, that were
supposed to be the exactly the same, weren't: the ordering was different.
Added some comments, removed some others that did not apply any longer.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12242 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-23 21:14:40 +00:00
giannozz 7e8e743bb7 Obsolete stuff removed from new Makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12241 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-23 15:04:57 +00:00
giannozz 4c34ba3ab3 make.depend updated; added missing make.depend for bse 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12240 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-23 14:55:51 +00:00
giannozz 139301a88c Minor documentation updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12239 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-23 11:04:12 +00:00
ccavazzoni a4231b0380 - Change CP setup accordingly 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12238 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-23 06:15:28 +00:00
ccavazzoni ecbacec840 - generalization of mp_diag, removing dependencise from the communicator hierarchy, 
it just needs to know how many group and a different id for each grop.
- On some MPI the previous band/diag parallelization was not working properly
- further chack are needed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12237 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-23 06:14:26 +00:00
dceresoli 7fb147cb1d svn:ignore set 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12236 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-22 14:28:41 +00:00
puma e612bd9bd7 Added GWL BSE code. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12235 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-21 11:36:52 +00:00
puma 2ec67fa984 Added GWL BSW. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12234 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-21 11:31:57 +00:00
faffinito 9e9ded0412 Added an experimental version with double-buffering for the pack_group_sticks. The target is to overlap the communication therein with the computation of the FFTs. It can be activated adding -D__DOUBLE_BUFFER 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12233 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-21 11:20:17 +00:00
puma 6bb6019cd8 New BSE code. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12232 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-21 11:10:44 +00:00
puma c1481dfe19 Fortran files of new GWL BSE code. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12231 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-21 11:09:18 +00:00
puma d09925df9f Added directory for GWW BSE code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12230 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-21 11:07:33 +00:00
puma a61d177b04 This prevents problems with gamma only. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12229 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-21 10:22:22 +00:00
timrov 38f6d3f3ab TDDFPT: Re-introduced a (second) call to lr_ortho in lr_lanczos, because it turns out to be important for the stability of the Lanczos chain when pseudo_hermitian=.false. I think that this issue must be investigated in a more detail, because in the old versions of the TDDFPT code such an auxiliary call to lr_ortho was not needed, whereas now it is. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12228 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-20 12:49:40 +00:00
timrov a020de3d7c Some optimization of the TDDFPT code. Namely, the routine lr_apply_liouvillian(_eels) was giving sevc1_new on the output, but it was never used. So, it was removed. Also, some save of RAM due to the fact that there were sevc1_new(:,:,:,1) and sevc1_new(:,:,:,2), but only one of them was used (and computed) in lr_lanczos. Hence, I defined a new array sevc1_new(:,:,:), which replaces the former one and hence save RAM. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12227 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-20 12:12:38 +00:00
timrov 80fcd1842c TDDFPT: In previous commit I forgot to change the sign in one routine, since "orthogonalize" applies -P_c^+, but I needed +P_c^+. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12226 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-19 19:25:02 +00:00
timrov 613ee5577a Several changes: 
1) Added a flag dpsi_computed in the subroutine orthogonalize.f90 in LR_Modules. The meaning of this flag is described in the header of that routine. It was needed to generalize this subroutine. In short, this flag controls whether S*evq was already computed before or it must be computed inside of orthogonalize. If this idea does not look good for someone, then a better strategy should be found. I decided to introduce this new flag in order to make minimal changes in the PHonon code. 
2) TDDFPT: The use of lr_ortho (which is a modified version of orthogonalize.f90) was replaced in several places by orthogonalize. Still in several places of the turboDavidson code there are calls to lr_ortho, which should be replaced by orthogonalize if possible. In the future lr_ortho should be removed and orthogonalize should be used instead. This is done for the sake of unification of the linear response codes in QE.
3) TDDFPT: The orthogonalization to the valence states manifold (orthogonalize) has been moved from lr_lanczos to lr_apply_liouvillian, which is now in correspondance with the definition of the Liouvillian superoperator implemented in lr_apply_liouvillian. USPP is a special case, and hence the property S^-1 P_c^+ = P_c S^-1 has been used to make such a move of the call to orthogonalize (old call to lr_ortho).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12225 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-19 19:04:05 +00:00
dceresoli 4e8edc1d38 Do you believe that in a PH calculation 100 clocks were alreay used? 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12224 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-19 15:28:14 +00:00
giannozz 87c66da0fe Minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12223 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-19 12:09:03 +00:00
giannozz c8937dd9e8 Suite of the previous truncated messsage: I wonder whether it makes sense to 
keep the G-space treatment of hybrid USPP, since it is so slow that it is 
unlikely to be of any use.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12222 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-17 10:00:53 +00:00
giannozz de778717d6 Hybrid functionals with USPP and real-space treatment seem to work with 
k-point parallelization. I wonder if we should keep the G-space
case, since it is so slow that no


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12221 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-17 09:58:31 +00:00
faffinito e3e0429050 Added a fake workload in order to mimic the true computation in a FFT cycle 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12220 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-16 10:08:02 +00:00
sponce 05f8952f5e Debug found by Artur in the lead example with SOC. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12219 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-15 17:49:11 +00:00
giannozz 59ff7e3445 Incorrect sum over pools in LSDA case (courtesy of Mariella Ippolito, CINECA) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12218 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-15 17:17:56 +00:00
paulatto 20ea69119f Small typo in doc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12217 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-15 13:52:27 +00:00
sponce 6e6ee86f9d Update EPW forum link + print free energy when iverbosity == 2 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12216 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-15 11:36:49 +00:00
giannozz 0ed9a2d5fe Same for pbe0 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12215 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-15 08:49:36 +00:00
giannozz ff716f6e48 Same problem as for HSE with k-points 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12214 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-15 08:42:07 +00:00
giannozz 802b1c08c7 The choice of k-points in the HSE example was less than ideal: the provided 
list of k-points was supposed to be equivalent to the automatic 4 4 4 1 1 1 
grid, but it turns out not to be as "equivalent" as expected. As a consequence
additional k+q-points were used in the calculation of the exact exchange term.
Note that manual points from "k-points.x" work instead as expected. I guess 
it is another turn of the "displaced grid not having the full symmetry of the 
crystal" problem.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12213 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-14 21:07:30 +00:00
giannozz 9f36db955d Once again ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12212 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-13 21:23:09 +00:00
giannozz 3c06cb1b83 Misplaced QMMM line leads to error exit in serial execution, even with no QMMM 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12211 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-13 21:14:52 +00:00
timrov f8ef304503 - revert usage of INTENT(IN) for FFT data type in TDDFPT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12210 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-13 16:56:30 +00:00
ccavazzoni e1f2123acd - revert usage of INTENT(IN) for FFT data type 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12209 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-13 14:38:40 +00:00
timrov 0ed5e28a85 TDDFPT was not compiling after recent changes in FFTXlib. Now it compiles. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12208 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-13 13:52:06 +00:00
giannozz 2c88ed349b Minor changes for clarity; misplaced comment clarified and moved to a more 
appropriate place


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12207 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-13 10:37:22 +00:00
giannozz ce81a0b744 Minor improvements 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12206 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-11 16:03:09 +00:00
ccavazzoni 76583280f6 - removing non blocking global collectives 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12205 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-11 10:27:35 +00:00
ccavazzoni cd46c9be98 - Optimization to improve data locality in the scatter function, 
for the time being available only when the __NON_BLOCKING_SCATTER macro is specified


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12204 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-11 09:24:23 +00:00
sponce 13ebafb372 Modification to the EPW makefile + debug of qmmm.f90 for gfortran suggested by Paolo 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12203 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-10 15:23:43 +00:00
ccavazzoni 6a8dca07b7 - adding non blocking (using isend irecv) of ff_scatter routine 
it can be compiled using __NON_BLOCKING_SCATTER preprocessor macro


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12202 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-10 11:05:20 +00:00
dceresoli c9460fdffa Allow to switch off symmetry and time reversal, by setting nosym=.true. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12201 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-09 10:40:20 +00:00
sponce 93b4a4c749 EPW v4 initial release. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12200 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-07 14:27:35 +00:00
ccavazzoni 7b4856a1ac - QMMM ( lammps+qe ), Adding EC coupling 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12199 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-06 15:43:18 +00:00
ccavazzoni df794545e6 - QMMM ( lammps+qe ), Adding EC coupling 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12198 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-06 15:42:44 +00:00