scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
20,507 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

1192 Commits

Author SHA1 Message Date
paulatto adf74ca151 Example updated to use standard pseudo from quantum-espresso.org instead of one from theos 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13958 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-26 07:06:05 +00:00
giannozz 6c45539bb4 Misc spelling errors 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13957 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-25 20:08:57 +00:00
paulatto 9e337f3ba9 New code to compute total energy and phonons in 2D materials by enforcing 2D periodic boundary conditions. Inter-layer Coulomb interaction is truncated. Vacuum space need to be larger than the layer size. Also check phonon example17 and input documentation. 
Developed by Thibault Sohier, Matteo Calandra, Francesco Mauri



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13952 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-25 10:40:59 +00:00
giannozz d32797e39f More problems with "grid" execution of phonon fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13941 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-20 21:03:17 +00:00
giannozz 36ed849fa7 Problem with phonon "grid" calculation due to change of xml file name; 
restore check on allocation of xk_start and wk_start to prevent problems
with phonon; cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13938 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-19 16:04:07 +00:00
giannozz ea5d10f0f1 calculation of 2nd-order electric field was very broken due to a bad call 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13931 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-17 20:30:46 +00:00
marsamos 720068fbbf Makefile for PHonon with dft-d3 paths 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13911 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-13 18:18:09 +00:00
giannozz eb25b063cb Reference to QE paper moved to a single file 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13884 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-28 12:14:17 +00:00
giannozz a756f96b8e Machinery for updated version.f90 simplified; references to obsolete D3 code 
removed; packaging script simplified and updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13866 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-26 11:24:45 +00:00
giannozz 00970447e8 Version number moved to 6.2, with caveat that documentation is only 
partially up to date


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13852 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-24 20:17:34 +00:00
dalcorso 396f970ea9 Low_directory_check flag was not active. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13846 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-18 08:29:20 +00:00
degironc f39cd93933 make.depend update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13823 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-03 14:52:57 +00:00
degironc 0169029e6f first example of PHonon works also with -nb > 1 
band parallelization is not really exploited but the numbers are correct



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13818 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-01 15:39:11 +00:00
degironc 294d14f867 when allocating fft again in a nscf run 
the nyfft variable must be provided as done in the scf case.
compiles and run.
parallelization with task_group and/or bands not working in some cases



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13807 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-31 08:39:47 +00:00
giannozz 3158fd4c65 DFPT + tetrahedra, bug fixes: 
* PHonon/PH/prepare_q.f90
  dfpt_tetra_linit should be initialized here for the multi-q
  computation including Gamma point.
* PP/src/fermisurfer_common.f90
  The routine computing equivalent k-points was incorrect for
  body/face/base-centered lattice with nk1/=nk2/=nk3.
Extensions:
* Electron-phonon + tetrahedra works with q2r.x
* matdyn.f90 computes also \omega_ln
(Mitsuaki Kawamura)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13806 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-30 14:42:22 +00:00
giannozz a6e197099e dependencies updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13790 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-28 10:20:06 +00:00
ccavazzoni 66055cd9eb - use helper function in place of an explicit reference to type member 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13786 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-26 16:55:59 +00:00
giannozz 43f8062c8c Final cleanup of check_stop machinery - only real change in the end: 
max_seconds is stored into module check_stop and no longer in input_parameters


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13774 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-25 09:51:34 +00:00
giannozz 13bc176af5 More check_stop / max_seconds / input_parameters cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13769 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-24 20:09:25 +00:00
dalcorso 7d8b85d09f The tensors file was not collected. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13690 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-05 09:23:50 +00:00
degironc 3e6b4f8e76 MAJOR restructuring of the FFTXlib library 
In real space processors are organized in a 2D pattern.

Each processor owns data from a sub-set of Z-planes and a sub-set of Y-planes.
In reciprocal space each processor owns Z-columns that belong to a sub set of
X-values. This allows to split the processors in two sets for communication
in the YZ and XY planes.
In alternative, if the situation allows for it, a task group paralelization is used
(with ntg=nyfft) where complete XY planes of ntg wavefunctions are collected and Fourier
trasnformed in G space by different task-groups. This is preferable to the Z-proc + Y-proc
paralleization if task group can be used because a smaller number of larger ammounts of 
data are transferred. Hence three types of fft are implemented: 
 
  !
  !! ... isgn = +-1 : parallel 3d fft for rho and for the potential
  !
  !! ... isgn = +-2 : parallel 3d fft for wavefunctions
  !
  !! ... isgn = +-3 : parallel 3d fft for wavefunctions with task group
  !
  !! ... isgn = +   : G-space to R-space, output = \sum_G f(G)exp(+iG*R)
  !! ...              fft along z using pencils        (cft_1z)
  !! ...              transpose across nodes           (fft_scatter_yz)
  !! ...              fft along y using pencils        (cft_1y)
  !! ...              transpose across nodes           (fft_scatter_xy)
  !! ...              fft along x using pencils        (cft_1x)
  !
  !! ... isgn = -   : R-space to G-space, output = \int_R f(R)exp(-iG*R)/Omega
  !! ...              fft along x using pencils        (cft_1x)
  !! ...              transpose across nodes           (fft_scatter_xy)
  !! ...              fft along y using pencils        (cft_1y)
  !! ...              transpose across nodes           (fft_scatter_yz)
  !! ...              fft along z using pencils        (cft_1z)
  !
  ! If task_group_fft_is_active the FFT acts on a number of wfcs equal to 
  ! dfft%nproc2, the number of Y-sections in which a plane is divided. 
  ! Data are reshuffled by the fft_scatter_tg routine so that each of the 
  ! dfft%nproc2 subgroups (made by dfft%nproc3 procs) deals with whole planes 
  ! of a single wavefunciton.
  !

fft_type module heavily modified, a number of variables renamed with more intuitive names 
(at least to me), a number of more variables introduced for the Y-proc parallelization.

Task_group module made void. task_group management is now reduced to the logical component
 fft_desc%have_task_groups of fft_type_descriptor type variable fft_desc.

In term of interfaces, the 'easy' calling sequences are

SUBROUTINE invfft/fwfft( grid_type, f, dfft, howmany )

  !! where:
  !! 
  !! **grid_type = 'Dense'** : 
  !!   inverse/direct fourier transform of potentials and charge density f
  !!   on the dense grid (dfftp). On output, f is overwritten
  !! 
  !! **grid_type = 'Smooth'** :
  !!   inverse/direct fourier transform of  potentials and charge density f
  !!   on the smooth grid (dffts). On output, f is overwritten
  !! 
  !! **grid_type = 'Wave'** :
  !!   inverse/direct fourier transform of  wave functions f
  !!   on the smooth grid (dffts). On output, f is overwritten
  !!
  !! **grid_type = 'tgWave'** :
  !!   inverse/direct fourier transform of  wave functions f with task group
  !!   on the smooth grid (dffts). On output, f is overwritten
  !!
  !! **grid_type = 'Custom'** : 
  !!   inverse/direct fourier transform of potentials and charge density f
  !!   on a custom grid (dfft_exx). On output, f is overwritten
  !! 
  !! **grid_type = 'CustomWave'** :
  !!   inverse/direct fourier transform of  wave functions f
  !!   on a custom grid (dfft_exx). On output, f is overwritten
  !! 
  !! **dfft = FFT descriptor**, IMPORTANT NOTICE: grid is specified only by dfft.
  !!   No check is performed on the correspondence between dfft and grid_type.
  !!   grid_type is now used only to distinguish cases 'Wave' / 'CustomWave' 
  !!   from all other cases
                                                                                                 

Many more files modified.




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13676 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-01 20:31:02 +00:00
degironc 3c6ad6d0d2 commit 13528 ("Cleanup. IMPORTANT NOTICE: the "collected" format is now the default") 
broke PH/examples/example14 because of the involuted way twfcollect and tmp_dir_phq 
interact in the phonon code. 
variable wf_collect=.false. defined in input so that the code avoids the confusion 
and other changes can be tested. 
Problem still to be fixed properly.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13671 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-01 10:02:01 +00:00
degironc 240e4def76 call to ccgdiagg was not updated to the new argument list. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13670 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-01 00:02:09 +00:00
degironc 4636bca635 KS_Solvers directory has been created with three subdirectories: 
KS_Solvers/CG, KS_Solvers/Davidson, KS_Solvers/Davidson_RCI.
Two are currently used by QE, the third one implements the Davidson
diagonalization within the Reverse Communication Interface paradigm,
courtesy of Micael Oliveira.

KS_Solvers routines depend only on lower level libraries, notably UtilXlib, 
LAXlib, (SCA)LAPACK, and BLAS.

reorganization can be improved. For instance some duplicated routines like
cdiaghg and rdiaghg could/should be moved in LAXlib. This could reduce the need
to include  KS_Solvers directories in the link step of many codes.    

Minimal changes to calling sequence have been made, essentially just adding
h_psi,s_psi,g_psi and h_1psi,s_1psi routines names as arguments (with a
specific calling sequence ihardcode inside the routines that agree with PWSCF one). 
This could be avoided adopting the RCI paradigm.

Compiled in serial and parallel, 177/182 pw tests passed (3 that were failing 
even before on my laptop pw-berry, pw-langevin, pw-pawatom + 2 unknown==not tested), 
12 /17 cp tests passed (some o2-us-para-pbe-X fail but the same was for the 
original version)

I assume the modified calling procedure is working and the problem lies somewhere else.
 
Randomly tested some examples in pw, ph, pwcond and it seams to work.

Please report any problem.





git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13644 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-29 12:19:19 +00:00
degironc 7fd27ba0ad UtilXlib directory created to contain a library (libutil.a) for 
basic operations: error handling, timing clocks, interfaces to basic mpi 
calls, find free units...
These routines are moved from Modules and dependencies to other modules
are removed. 

MANY files are updated to comply with the move.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13629 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-26 11:15:20 +00:00
sponce 47a566b881 Slightly change the format of the ouput of lambda 
for easiness in the test-farm. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13622 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-25 10:26:52 +00:00
degironc e1d6b18de9 more changes at the smmothing of beta- and q-funcions 
US variable qq renamed qq_nt and a new variable qq_na added
because in real space the integral may depend (slightly) on
the atomic position and an atomic value is needed to compute
exactly normalizable wfc.  
Whenever realspace tricks are not used  qq_nt is used.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13604 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-15 23:16:18 +00:00
giannozz 8807b359ae Documentation missing input variable - may or may not be correct 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13557 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-09 07:39:02 +00:00
giannozz 0a3425c3cc npw should no longer ne used as global variabe 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13530 c92efa57-630b-4861-b058-cf58834340f0
 2017-05-25 14:08:31 +00:00
giannozz 99b1ddbee0 Merge of read_rho between CP and PW, but no change of format yet. 
NOTE: directory names should always end with "/"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13504 c92efa57-630b-4861-b058-cf58834340f0
 2017-05-10 17:38:56 +00:00
giannozz 415527d8ef Beginning of cleanup for charge density I/O: PW-specific routines separated 
from generic one. read/write_rho => read/write_scf for structure rho.
read/write_rho_only => read/write_only, moved to Modules/xml_io_base.f90.
Nothing substantial, but beware side effects


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13502 c92efa57-630b-4861-b058-cf58834340f0
 2017-05-09 20:04:16 +00:00
giannozz 44d31e4709 Module pwcom should not contain references to other modules 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13498 c92efa57-630b-4861-b058-cf58834340f0
 2017-05-08 15:26:53 +00:00
giannozz 2232a7f922 Variable used exclusively for the case of external fields moved to a new module 
"extfields"; make.depend updated. Just a cleanup, nothing relevant.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13494 c92efa57-630b-4861-b058-cf58834340f0
 2017-05-06 15:17:19 +00:00
giannozz 308d3bc06b Missing continuation line 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13484 c92efa57-630b-4861-b058-cf58834340f0
 2017-05-03 07:47:51 +00:00
giannozz 84a17d0b55 Leftover copy of a routine moved into LR_Modules/ deleted 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13482 c92efa57-630b-4861-b058-cf58834340f0
 2017-05-01 19:42:34 +00:00
dalcorso 3e0524543b Zeu + nlcc + gga + norm conserving PPs was not implemented. 
(Thanks to Vineet Kumar Pandey for signaling the problem).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13481 c92efa57-630b-4861-b058-cf58834340f0
 2017-05-01 17:35:45 +00:00
dalcorso 128ca049a4 Bug fix: zeu + nlcc + gga had a small error in the US case. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13474 c92efa57-630b-4861-b058-cf58834340f0
 2017-04-27 15:38:08 +00:00
giannozz e7c6882c57 Obsolete calls to rotate_mod in obsolete.f90 (courtesy Mark Filipiak) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13467 c92efa57-630b-4861-b058-cf58834340f0
 2017-04-12 17:51:58 +00:00
paulatto efc1ea5cd9 bugfix, unallocated variables where accessed (but not really used) in the parallel case 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13450 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-31 14:17:35 +00:00
paulatto 6d37477c0e New version of the subroutine to rotate drho or dvscf in real space (in the most stupid way, i.e.e by doing a global gather). 
This version rotates the pattern to the one of the final q-point, instead of recomputing, which works around oddities of set_irr and company subroutines (i.e. using global variables, calling mp_bcast..)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13441 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-28 08:20:06 +00:00
paulatto 8283cfe94f Documentation about fildrho, fildvscf updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13440 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-28 06:34:31 +00:00
giannozz 19e042b175 More utilities using the optimized tetrahedron method of Mitsuaki Kawamura 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13432 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-22 21:47:02 +00:00
giannozz a3481dcfb6 Forgotten reference to vanished module 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13429 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-22 20:46:09 +00:00
paulatto 885581d61a using normal random numbers from random_numbers instad of redoing them in place 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13428 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-22 16:04:01 +00:00
paulatto a70380a996 Generate the random matirx using normal-distriuted numbers, instead of uniformly-distributed one. It shoud have eigenvalues that are more uniformly spaced 
I've been using this version for years without problems, and I know it has solved a few cases of "wrong representation"

Please report if it gives the wrong modes for any input.




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13421 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-22 08:59:15 +00:00
spigafi c6b017fad2 Getting ready for v6.1 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13319 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-18 18:37:10 +00:00
giannozz 464a9a2062 More cleanup of double-precision complex that weren't. In the vast majority 
of cases, there is no difference and it's just aesthetic, but in some cases 
a tiny error may have been corrected - please verify


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13316 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-17 14:10:00 +00:00
pietrodelugas 2db25e7414 update of reference data for PHonon examples 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13288 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-07 14:07:15 +00:00
giannozz 7d17e1e684 Check on consistency between symmetries and FFT grids moved from the routine 
computing symmetries into a separate routine called after the first one. 
Everything should work exactly the same as before. This is just a preliminary
step towards automatic parallelization. Next step: force the FFT grids to be 
commensurate with symmetries and not vice versa. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13265 c92efa57-630b-4861-b058-cf58834340f0
 2017-01-21 22:21:37 +00:00
giannozz 1695899967 Phonon part pf last commit was missing! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13229 c92efa57-630b-4861-b058-cf58834340f0
 2017-01-08 14:38:26 +00:00
giannozz 9d90e15323 Old tetrahedra-related routines moved into ktetra module with new names 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13217 c92efa57-630b-4861-b058-cf58834340f0
 2016-12-29 14:14:38 +00:00
giannozz 435e3fae31 Optimized tetrahedra for DFPT, contributed by Mitsuaki Kawamura 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13210 c92efa57-630b-4861-b058-cf58834340f0
 2016-12-23 12:49:16 +00:00
giannozz 3dce174c0d Module "ktetra" taken out of pwcom.f90 in view of some additions coming. 
Variable "ltetra" moved to common "klist" together with all other variables
setting occupations. All make.depend updated. Should be harmless.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13204 c92efa57-630b-4861-b058-cf58834340f0
 2016-12-21 14:23:06 +00:00
giannozz 8be556a13f Unused variable removed from call 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13203 c92efa57-630b-4861-b058-cf58834340f0
 2016-12-21 13:24:34 +00:00
giannozz 82082990fd List of capabilities updated (no warranty it is updated in the proper way) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13202 c92efa57-630b-4861-b058-cf58834340f0
 2016-12-19 14:44:09 +00:00
giannozz d5d873a27f Cleanup, removal of commented sections 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13173 c92efa57-630b-4861-b058-cf58834340f0
 2016-11-23 08:08:44 +00:00
giannozz 7967f0ce7a Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13159 c92efa57-630b-4861-b058-cf58834340f0
 2016-11-17 07:00:30 +00:00
giannozz 2915d11de3 Some more misc cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13115 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-23 20:51:27 +00:00
giannozz 40f289167b Minor cleanup of symmetry routines: 
1) the dependency upon module "extfield" via recently introduced "monopole" 
   variable made explicit in the call, with an optional variable
2) the code doesn't stop any longer in case it doesn't manage to find
   symmetries, it just issue a warning, removes symmetry and proceeds
Should be harmless but please check. All make.depend files updated.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13114 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-23 19:40:46 +00:00
dceresoli fa4c7f0904 Bug fix for FD + LO-TO phonons. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13109 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-13 12:53:26 +00:00
giannozz 3722216d93 Unused routine h_psiq removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13100 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-09 20:36:06 +00:00
dalcorso 3a8e4a31e0 Some improvement in the symmetry analysis of the bands and of the modes. 
Previous version might have problems with complex representations.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13094 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-06 08:06:30 +00:00
dalcorso c4accce747 Band symmetry analysis and mode symmetry analysis can be done in a few 
more cases than previously thought.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13090 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-05 17:09:43 +00:00
spigafi f0012608ea Minor changes, mostly to cope with 'make -j' 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13051 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-01 17:12:37 +00:00
spigafi 770a04defa Delete .a file during clean 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13045 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-01 13:01:09 +00:00
giannozz 4b58e1a920 While waiting for better ideas, disable buggy calculation of dvscf files 
with image parallelization


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13036 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-28 19:42:32 +00:00
kokalj 20bb7ced85 Improved handling of dependencies between input_xx.xsl and resulting INPUT_*.html|txt 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13022 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-26 14:13:13 +00:00
pietrodelugas a883e0c2e7 updated references for PH examples 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13010 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-23 15:29:37 +00:00
spigafi 441f121b0c ifdef preprocessor macro refactoring (PHonon package) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12962 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-14 20:20:07 +00:00
giannozz b5fa8cd174 Cleanup of pool operations: a general-purpose routine "poolcollect" replaces 
various specially taylored routines. Please report any anomaly in k-point 
parallelization (there shouldn't be any, but who knows).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12891 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-31 14:10:56 +00:00
giannozz 95cf2364ef Too many hyphens in "helpdoc --version", the correct syntax is "-version" 
Now "make doc" works again


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12886 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-30 16:54:59 +00:00
giannozz 22848786c6 Updated i-PI interface, minimal documentation, updates to make.depend files 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12852 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-26 16:08:25 +00:00
giannozz 865f87b74c "make clean" cleaned 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12845 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-26 08:06:45 +00:00
giannozz 7ce7d161bf Makefile simplification: TOPDIR is used to define the same LIBOBJS everywhere. 
In case of trouble, see instruction in the make.inc file.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12840 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-25 19:27:31 +00:00
giannozz b665a82f15 More removal of unused or useless I/O variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12822 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-21 20:52:17 +00:00
ccavazzoni 8f777555f3 - adding "howmany" parameter to the cfft3d subroutine, 
to compute many FFTs at the same time, particularly usefull for EXX
  but could be usefule for many linear response code as well
  (for the time being implemented only for DFTI and internal FFTW,
  should be trivial to extend other drivers)
- more clean-ups


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12815 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-19 22:55:53 +00:00
kokalj ecdb09557d enhancing the description using the new helpdoc features 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12774 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-17 19:05:16 +00:00
kokalj c3c30c59ac - adding the QE version to the header of INPUT_*.html|txt files; 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12773 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-17 19:03:01 +00:00
ccavazzoni 9b47d06d32 - update dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12743 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-16 07:17:57 +00:00
giannozz aa62f74650 quick-and-dirty fix for phonon after the lastchanges in FFT descriptors 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12708 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-10 11:09:00 +00:00
giannozz 958eb04411 Removal of last reference to "igkq" in the phonon code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12680 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-08 12:58:16 +00:00
giannozz 1f35f5dc8b Variables iunigk and igk deleted from global variables. Beware: may break some 
codes that rely on them. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12674 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-07 13:33:29 +00:00
kokalj 5d7e7e41b1 making (tranforming) dynmat.x documentation to *.def form 
(( somebody was asking on pw_forum one or two months ago, how to display vibrational modes, which, I guess, was due to lack of proper doc ))



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12657 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-03 15:11:04 +00:00
giannozz 6732b38539 Old D3 package deleted, reference to new D3Q package added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12654 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-03 08:51:10 +00:00
ccavazzoni 43b253226c - logical flag have_task_groups removed from FFT type. 
- FFT type now do not have any information about task group:
  no need to temporary change the value of variable...
- When task group are not needed symple do not use "dtgs" data type
- FFT interfaces called with FFT datatype ONLY, do not perform
  task groups trics any longer, this should simply thing a bit....




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12628 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-29 16:37:19 +00:00
ccavazzoni de2a01c4e6 - Task groups variables moved form FFT type to a new data type 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12626 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-29 14:25:22 +00:00
degironc 18dc5b3bd1 routine upf_to_internal modified so that for USPP we set the augmentation charge as an 
l-dependent array in all cases.
 This is already the case when upf%tpawp or upf%q_with_l are .true. .
 For vanderbilt US pseudos, where nqf and rinner are non zero, we do here what otherwise
 would be done multiple times in many parts of the code (such as in init_us_1, addusforce_r, 
 bp_calc_btq, compute_qdipol) whenever the q_l(r) were to be constructed. 
 For simple rrkj3 pseudos we duplicate the infomation contained in q(r) for all q_l(r).

 This requires a little extra memory but unifies the treatment of q_l(r) and allows further 
 tweaking with the augmentation charge.

 Variable upf%q_with_l set .true. at the end of the operation. It would be better to leave the 
 variable untouched at its input value  and modify the routines that compute q_l(r) to just use
 the now always present upf%qfuncl array  but this is the first step before some cleanup.

 setqf.f90 moved from PW/src to Modules, Makefiles and dependencies updated




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12591 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-20 11:42:37 +00:00
giannozz e2dc46af1d Support for GTH pseudpotentials in the phonon code was missing (courtesy 
Sebastiano Caravati)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12585 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-19 16:07:13 +00:00
paulatto 268780b931 Little mistake in the documentation of default values 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12584 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-19 15:54:47 +00:00
giannozz 02ce4df8d6 make.sys => make.inc. All other codes using make.sys should modify their build 
mechanism accordingly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12539 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-25 07:26:50 +00:00
giannozz 9363f19ec5 Global variable "eprec" no longer useful, deleted 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12512 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-21 10:50:51 +00:00
giannozz e9e86b48af Routine computing preconditioning matrix made more general and self-contained. 
Initial computation and storage of "eprec" to be deleted.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12510 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-21 08:23:33 +00:00
giannozz 424f5e19d5 Preconditioning for phonon extracted - can be improved and generalized 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12506 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-19 12:44:09 +00:00
giannozz 9776f1f662 Removal of unused or unmaintained stuff 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12500 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-16 08:27:42 +00:00
giannozz 77d3691480 Some cleanup - should be harmless 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12497 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-15 17:17:44 +00:00
giannozz 853d25fba0 Last occurrence of h_psiq deleted from phonon. Still present in D3 and GWW. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12495 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-14 15:46:08 +00:00
giannozz a2e41a7e94 Removal of I/O of indices in phonon completed. Now only D3 writes the indices 
it needs, phonon doesn't do it any longer


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12492 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-13 15:02:16 +00:00
giannozz 18e955a3f4 More removal of I/O of igk indices. File is still written but no longer read, 
with few exceptions. Complete removal when new version of D3 is available.

Comit message of previous commit by Iurii blocked due to its size:

1) TDDFPT + hybrids must be used with d0psi_rs=.true.
   (treatment of the dipole in the real space).
   This is explained in Ge et al., CPC 185, 2080 (2014).
   Upgrading the examples and putting a warning in the code.
2) In my last commit (r12487) I wrote a misleading comment:
   instead of igk(1:3) and igk_k(1:3,ik) there is of course
   igk(ig) and igk_k(ig,ik), where ig runs over G vectors.
   In the code everything is fine (only the comment was wrong).



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12490 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-13 12:20:41 +00:00
giannozz 675104436e More removal of index I/O (iunigk) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12488 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-13 09:59:33 +00:00
timrov 7e4e1d9228 Upgrade of the TDDFPT codes using the new logic of the global indices igk_k(1:3,ik) and ngk(ik). 
More specificaly:
1) Remove global variable npw (from wvfct) and use ngk(ik) (for optical TDDFPT codes) 
   or ngk(ikk) with ikk=ikks(ik) (for turboEELS). In some routines, ngk is assigned to
   the local variable npw, i.e. npw=ngk(ik), and in other routines ngk is used directly.
2) Remove global indices igk(1:3) (from wvfct) and use igk_k(1:3,ik) (for optical TDDFPT codes)
   or igk_k(1:3,ikk) with ikk=ikks(ik) (for turboEELS).
3) Remove global variable npwq (from qpoint) and use the local variable with the same name,
   which is defined as npwq=ngk(ikq) with ikq=ikqs(ik) (i.e. index of the point k+q).
4) Remove global index variable igkq(1:3) (from qpoint) and use the global index variable
   igk_k(1:3,ikq) with ikq=ikqs(ik).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12487 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-12 17:26:36 +00:00
giannozz 085bf333f5 More removal of index I/O in the phonon code - again, shuld be harmless but 
please check


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12459 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-03 13:22:19 +00:00
giannozz 2895980a8b Further removal of I/O for indices - seems to work, please verify 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12457 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-01 15:32:05 +00:00
giannozz fc9a96106e Not-so-smart fix for compilation problem in parallel due to recent changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12455 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-01 15:22:17 +00:00
giannozz 471201791c Duplicated variable "outdir" deleted from module io_files. BEWARE: will break 
all external codes that rely on it (they shouldn't do that anyway)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12452 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-01 09:22:25 +00:00
giannozz 0e6d449bea Statically dimensioned vector "nbnd_occ" made dynamical. 
BEWARE: I think I have modified all codes that needed it, but please
1) verify that both allocation and deallocation are made in the proper place
2) update other codes not under svn that make usage of such variable


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12451 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-01 08:30:58 +00:00
giannozz 0014bec604 Call to cft_wave changed so as to remove need to pass indices. Note that this 
will break any code not in svn using cft_wave. Should work but please check.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12449 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-30 17:39:48 +00:00
giannozz 10f6ab3538 More minor cleanup of indices 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12445 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-30 13:55:52 +00:00
giannozz c032fa57a9 Minor cleanup: harmonization of indices 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12444 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-30 13:43:23 +00:00
giannozz 8964093899 Small merge 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12443 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-30 13:38:24 +00:00
timrov 44f00cb28c Since the routine h_psi should be used also in the linear-response codes (instead of h_psiq), I use it in the turboEELS code. More precisely, I call directly the routine ch_psi_all instead of calling h_psiq and s_psi in the routine TDDFPT/lr_apply_liouvillian_eels. Added some clarification comments. Lastly, in the routine ch_psi_all I added a condition "IF (alpha_pv.NE.0.0d0) THEN compute alpha_pv P_v wfct", which allows one to avoid computing P_v when alpha_pv=0 (e.g. in the turboEELS code). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12442 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-30 09:53:34 +00:00
giannozz cabca0a6be Recently introduced and no longer needed hack removed. Cleanup: it is not a 
good idea to call "h_psi" a routine that does something related to but 
different from H\psi. Corrected a few grossly wrong comments.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12440 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-28 20:36:34 +00:00
calandra 9cd51a89c0 Generalization to non collinear spin orbit case. 
MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12439 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-28 17:22:38 +00:00
calandra 2958c72787 generalized to non collinear case. 
MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12438 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-28 16:46:00 +00:00
calandra 56dc1c8ee4 Corrected bug present when xmldyn is read. 
In particular read_dyn_mat needs to be call with
an array phi(3,3,nat,nat) and not with an
array dyn(3*nat,3*nat).

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12437 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-28 16:36:45 +00:00
giannozz ccd3cf5ba4 Recent changes had broken calculation of Raman spectra 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12434 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-27 06:47:27 +00:00
giannozz a2ac1c2195 Workaround for phonon-on-the-gris example 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12429 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-23 16:25:27 +00:00
giannozz ac4e022a9b Indices "igk", ordering k+G vectors, are useless for k=0 ("gamma-only" case). 
They have been kept with the sole purpose to maintain the Gamma-only code and 
the k-point code aligned. Since however some new parts (notably exx with USPP)
do not use them any longer, it doesn't seem to me justified to keep them, 
adding unneeded complexity. They should be kept, with value igk(i)=i, only for
those parts of the code that are common to Gamma-only and to k-point cases.
Everything should work as before, as long as: igk(i)=i for gamma-only case;
nobody uses gamma-only H\psi on perturbations with q.ne.0  


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12425 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-19 17:48:25 +00:00
paulatto f6bffb6b72 Parallelism fixed in the case where we have more CPUs than real space vectors, thank to Paolo for reporting 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12421 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-19 08:48:30 +00:00
calandra a3f4299c3a Uninitialized ierr variables if the if is skipped. 
(elph_mat=.true.)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12417 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-18 15:45:19 +00:00
timrov ef8089e87b Put the routine dv_of_drho in the module (called dv_of_drho_lr), because it contains an optional array drhoc (response core charge density). Without putting dv_of_drho in the module, the code was stopping (if it was compiled with the XLF compiler (on BG/Q)) when making a check "if (add_nlcc .and. .not.present(drhoc))" in the routine dv_of_drho. Thanks to Lorenzo Paulatto and Paolo Giannozzi for the discussions about how to solve this bug! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12414 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-17 13:58:51 +00:00
giannozz dd26339de7 Yet another bug in dynamical matrix writing in Gamma-only phonon code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12396 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-09 06:02:50 +00:00
giannozz ce5c59e8fb Misc problems noticed by David Strubbe 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12388 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-04 20:20:39 +00:00
giannozz 494b776330 Duplicated unused routines deleted + source beutification (sort of) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12387 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-04 17:15:04 +00:00
sponce 40a8127377 Splitting of the program dynmat.f90. 
All of its subroutines and module have been transfered into LR_Modules/dynmat_sub.f90.
This will allow the subroutines to be re-used by other programs. 
Note: I had to rename the subroutine "readmat" into "readmat2" because of 
      another readmat subroutine in PHonon/PH/elphon.f90.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12386 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-04 15:31:48 +00:00
giannozz 129d39d416 Cleanup of routine "n_plane_waves", transformed into a function; changed name 
of a variable with the same name (no conflicts but it wasn't nice); source
beautification. Should be harmless: n_plane_waves is used only in two places


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12370 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-29 09:35:09 +00:00
degironc f14d73deda forgotten variable declaration of recent added basis vector writing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12369 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-28 18:10:38 +00:00
giannozz 648394f860 Format of the dynamical matrix in PHCG was incomplete if ibrav=0 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12367 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-28 07:29:13 +00:00
giannozz df30a665aa Explicit preprocessing produces *_tmp.f90 files instead of *.F90 files, to 
prevent trouble with OS-X. May or may not work (it won't unless configure
is updated: please somebody with v.2.63 of autoconf do it), may turn out to
be obsolete anyway.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12364 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-27 14:53:38 +00:00
spigafi 02331b28b7 Update version number in the documentation. I always forget to do it... do it now instead of at the last moment 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12360 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-25 20:40:08 +00:00
giannozz e94ed4d517 Bug in Raman fixed, misc documentation updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12334 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-22 12:51:16 +00:00
paulatto 3f8cc686ce Reverting by hand as the previous commit did not work as expected 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12316 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-19 09:08:48 +00:00
paulatto 0304effd50 Reverting to r8158 (but including last change by Timrov) 
as this subroutine is not doing exactly what I expected
(charge enters in real space but is returned in G space)

I hope this commit is being applied to the las trevision, SVN documentation is a bit fuzzy.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12315 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-19 08:58:31 +00:00
degironc e03c1a05eb example16 of PHONON adapted to perform calculation also 
with vdw-df, vdw-df2 and rvv10 in addition to Grimme D2



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12302 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-12 16:21:29 +00:00
giannozz f5f19028e4 Minor documentation updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12298 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-11 17:55:42 +00:00
degironc 4bd82d234d phonon with vdW-DF/vdw-DF2/rVV10 added. 
make.depend updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12296 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-11 15:40:37 +00:00
giannozz 3c5e774079 Misc changes for NAG compiler, by Samuel, plus make.depend update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12286 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-06 16:41:55 +00:00
giannozz a8affc4406 Reference to unused variable "modenum" removed. This "modenum" variable is 
misplaced: it shouldn't stay in control_flags


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12281 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-05 08:07:33 +00:00
giannozz 0f88b7d79a Added example for DFT+D (Grimme) - no warranty! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12277 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-04 20:04:37 +00:00
giannozz 78830ab2c8 Neither OpenMP nor MPI was properly working in the routine just added. The 
latter was actually a pre-existing bug: some variables related to the 
treatment of van der Waals interactions were neither set nor properly 
broadcast. Not a big deal until the day you want to use them.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12275 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-02 07:44:22 +00:00
giannozz 92564d98a4 Phonons with DFT+D2. May or may not work. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12274 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-02 06:43:47 +00:00
giannozz 7759830031 Miscellaneous documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12266 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-29 16:14:17 +00:00
spigafi fb3fadb63a Updated dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12264 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-26 13:05:19 +00:00
spigafi 0222214f42 Compile GWL in serial and parallel 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12262 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-25 22:29:49 +00:00
puma 3e28bd4e47 pw_dot.f90 and zvscal.f90 moved to Modules 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12255 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-25 14:50:19 +00:00
puma c55053d511 Moved to Modules. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12252 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-25 14:43:18 +00:00
puma 8168ed9c0b File move to Modules 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12250 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-25 14:41:35 +00:00
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
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
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
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
giannozz 0b1fffd2a2 EXX with k-point parallelization: removal of a useless variable 
--- This line, and those below, will be ignored--

M    PHonon/PH/phq_init.f90
M    PHonon/PH/elphon.f90
M    PW/src/xk_wk_collect.f90
M    PW/src/exx.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12193 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-05 15:24:02 +00:00
timrov f68259ade0 Deleting the old copy of setqmod.f90 from PHonon 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12182 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-28 14:07:43 +00:00
timrov 3f9627005d Minor changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12180 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-28 14:02:30 +00:00
timrov fe77de94f8 Deleting old copies of qdipol_cryst.f90 and adddvepsi_us.f90 in PHonon, and 
updating Makefile and make.depend.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12178 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-28 13:42:43 +00:00
timrov f1be423d66 Moved the variables dpqq and dpqq_so from "phus" to "lrus". 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12175 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-28 13:04:42 +00:00
timrov 1b8c581d5f Moved parts of the PHonon code, which compute nbnd_occ and alpha_pv, 
from phq_setup.f90 to separate subroutines setup_nbnd_occ.f90 
and setup_alpha_pv.f90 in LR_Modules. The reason for this is always the same:
these parts of PH were duplicated eslewhere (in TDDFPT) and now it is
time to merge them and move to LR_Modules.
Also some small changes in TDDFPT: removing the dependencies on PH variables.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12172 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-28 10:58:15 +00:00
timrov 51c86d33ad Moved a part of the PHonon code (which computes the derivative of the XC potential) 
from the routine PHonon/PH/phq_setup.f90 to a new routine "setup_dmuxc.f90"
in LR_Modules. The reason for this action is that the same duplicated part of the
code was present in TDDFPT. Now both PHonon and TDDFPT use the same routine in
LR_Modules/setup_dmuxc.f90. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12167 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-27 16:33:33 +00:00
timrov a289e4337e Update Makefile, make.depend and remove old copies of setup_dgc.f90 and compute_vsgga.f90 from PHonon/PH 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12166 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-27 15:41:03 +00:00
timrov a82139b05a Minor changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12163 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-27 15:24:59 +00:00
timrov 495cc700c9 The phonon "mode" is no longer needed in the input for dv_of_drho. Some documentation. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12155 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-21 11:29:59 +00:00
timrov d3e18b7863 Update the Makefiles and remove the routines "dv_of_drho" and "dgradcorr" from PHonon. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12154 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-20 18:53:40 +00:00
timrov 48fdd07972 Moved the call to the routine "addcore" out from the routine "dv_of_drho", 
in order to make dv_of_drho independent from the PHonon-specific routines.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12151 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-20 18:39:27 +00:00
timrov 25518dd073 Minor changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12150 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-20 17:43:07 +00:00
timrov 96e5da1539 Moved the "lrpa" variable from the module "control_ph" to the module "control_lr". 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12149 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-20 17:34:35 +00:00
timrov 7effe72502 Merged the "nlcc_any" of the "nlcc_ph" module with the "nlcc_any" of the "uspp" module. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12148 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-20 17:16:16 +00:00
giannozz c09c7b071e Unwanted space in makefile + max_second in example that shouldn't be there 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12147 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-19 19:53:27 +00:00
giannozz 59ab969721 More unexpected side effects of recent changes - better fixes will come later 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12144 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-17 15:46:35 +00:00
giannozz 01317263f9 Minor documentation updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12137 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-15 15:33:36 +00:00
paulatto ff2a4ddc98 Subroutine generalized to take a q-vector as input, renamed to addcore_ofq 
The old subroutine name is used for a wrapper that takes the variables from modules and calls the new one



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12136 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-15 14:09:39 +00:00
timrov e229d98f56 Removed the routine "lr_dv_of_drho_eels", which was a modified duplicate of the PHonon routine "dv_of_drho.f90". Now the turboEELS code uses the original PHonon routine. Also removed the obsolete variables "eps" and "clfe". Slightly improved the readability of the routine "dv_of_drho.f90". 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12126 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-14 14:27:41 +00:00
timrov 58a9714ce3 Porting minor updates of my previous commits to addusdbec.f90 and addusdbec_nc.f90 which are inside LR_Modules, 
and deleting the obsolete copies of these routines in PH.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12124 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-14 13:13:49 +00:00
timrov 10e4b669c6 Removing two subroutines from PH, because they were copied to LR_Modules. Update Makefiles correspondingly. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12123 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-14 13:04:35 +00:00
timrov 707e58243f TDDFPT routines, which compute the response density, now use the original PH routines, which allows us to delete the duplicated parts of the code. Some documentation of the PH routines. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12120 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-14 12:41:19 +00:00
giannozz e710e342f3 Removal of unused "iunigk" variable 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12109 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-09 15:08:11 +00:00
calandra 5774002093 A . was missing .AND..NOT. 
MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12090 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-02 21:03:35 +00:00
calandra 3bef188624 Without this change the routine was overwriting the dynq0 
in the case of Wannier interpolation of the electron-phonon
matrix element.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12089 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-02 21:02:16 +00:00
calandra d37af743f4 could not link due to missing dependency LRMODS 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12087 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-02 10:37:59 +00:00
giannozz 33ec1a8646 A few minor things left out of last commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12074 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-26 13:06:44 +00:00
giannozz 1fea499fae Since we are in the process of moving stuff around, I think it is a good 
moment to get rid of flib/, whose usefulness is far from obvious. The content
of flib/ is now in Modules/. Many makefiles updated and little more. 

Packages using QE routines should just remove links to flib/flib.a.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12072 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-26 12:51:02 +00:00
paulatto 2ea559a48b Missing argument can cause crashes and eisenbugs 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12070 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-26 10:57:59 +00:00
ccavazzoni b9da770dff - Changes for LAXlib 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12062 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-23 20:10:10 +00:00
degironc e54f9a79d6 updated dependencies for addusdbec*.f90 move 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12050 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-22 03:57:01 +00:00
degironc f997c42b5a set_dbecsum_nc and set_int3_nc extracted from PHonon/PH/set_int12_nc.f90 and moved to LR_Modules as separated files 
transform_dbecsum_so.f90 and transform_dbecsum_nc.f90 appendened to set_dbecsum_nc.f90 that calls them
transform_int3_so extracted from PHonon/PH/transform_int_so.f90 and appended to set_int3_nc.f90 that calls it
transform_int3_nc extracted from PHonon/PH/transform_int_nc.f90 and appended to set_int3_nc.f90 that calls it
dependencies updated



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12047 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-22 03:00:30 +00:00
degironc 521686bbd6 becp1 variable moved form phus -> lrus 
addvscf.f90 moved in LR_Modules (done in previous commit)
updated dependencies and USE statements 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12046 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-22 01:50:14 +00:00
degironc 91c8818bfd set_small_group_of_q delated by mistake, restored 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12044 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-21 16:04:55 +00:00
degironc a29d278e13 git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12043 c92efa57-630b-4861-b058-cf58834340f0 2016-01-21 00:57:35 +00:00
degironc 701d3932d5 index of the perturbation moved as las index in int3 
now it is

  int3(nhm,nhm,nat,nspin,npert) =  \int Delta V_Hxc Q d^3r

  and similarly for int3_nc, int3_paw
  


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12041 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-20 23:42:39 +00:00
degironc 3030e37f01 cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12039 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-20 22:17:19 +00:00
giannozz 452fe345cd Missing variable in serial case + updated make.depend 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12038 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-20 21:04:20 +00:00
degironc 2d4e3fda5a module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90 
dependencies updated



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12033 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-20 14:53:42 +00:00
degironc 101e401714 iit was not a good idea... yet 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12031 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-20 13:02:44 +00:00
degironc 6e2d87da8f cg_ph renamed cg_lr and moved to LR_Modules/lrcom.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12029 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-20 11:09:35 +00:00
giannozz e193710eaa Routines invmat, invmat_complex, dinv_matrix, zinv_matrix merged into a small 
module invmat. Should be harmless, but please check.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12028 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-20 10:34:27 +00:00
degironc 6c27413b23 that was easy too... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12027 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-20 10:16:34 +00:00
degironc d5c10b6dce that was easy... just updating some dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12025 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-20 09:22:29 +00:00
degironc 7edc6821df moving run_nscf to LR_Modules was not such a good idea.. too many dependencies 
a few updated dependendces



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12023 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-20 09:00:31 +00:00
degironc cd6ecc427e code compiles 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12021 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-20 08:26:12 +00:00
degironc 57f4c6a4fa ch_psi_all.f90 moved to LR_Modules, 
lgamma moved from control_ph -> control_lr
"make all" compiles w/o complaining



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12019 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-20 08:13:57 +00:00
degironc 78622ed13a compilation ok with orthogonalize.f90 moved to LR_Modules 
module control_ph split into PH/control_ph + a minimal LR_Modules/control_lr 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12015 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-19 22:39:03 +00:00
degironc f4bb6a346d compiling version + a litle cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12011 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-19 15:24:50 +00:00
degironc 732599bb5c removing cft_wave copy from PH 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12008 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-19 13:55:06 +00:00
degironc c436762fe4 dependencies and Makefiles updated so that "make all" compiles 
PH/phcom.f90 split in PH/phcom.f90 + LR_Modules/lrcom.f90 that contains
qpoint module 
A number of routines using these variables needed to be modified to explicitely
load qpoint (in addition to phcom)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12005 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-18 22:48:44 +00:00
giannozz 77b40b0552 Unused variables removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11995 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-15 15:50:07 +00:00
giannozz 6c39109188 More removal of unused variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11994 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-14 21:02:21 +00:00
dalcorso 7af204e5d3 Small changes to the comments. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11992 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-14 18:47:23 +00:00
giannozz 644f44d193 Phonon (hopefully) fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11986 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-14 16:10:11 +00:00
giannozz 9d708045b5 Module gvecw moved to Modules/; variables for modified kinetic energy merged 
with PW. There are several other variables that can be merged now, but these 
three were easier and required changes to a very small number of routines.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11983 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-13 18:33:08 +00:00
giannozz ab41faf807 Correct reference; added message on presumably incorrect calculation of the 
phonon contribution to the dielectric tensor in presence of TO-LO splitting


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11979 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-12 16:16:39 +00:00
giannozz 1bb16ac2c1 Minor udpdates to documentation, version number updated to 5.3 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11966 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-08 15:25:24 +00:00
giannozz 995b8ecfeb Extrapolation machinery moved to a module, related variables removed from 
control_flags; no other changes. A few updates to make.depend files.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11933 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-02 13:24:44 +00:00
giannozz 3606bffe8f More remopval of confusing references to "istep" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11906 c92efa57-630b-4861-b058-cf58834340f0
 2015-12-15 17:41:47 +00:00
ccavazzoni adb2110747 - again dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11861 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-21 11:14:56 +00:00
ccavazzoni fdf7766648 - FFT Modules replaced by FFTXlib 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-21 10:37:48 +00:00
giannozz 04dcb1f449 Cleanup: USE pwcom replaced by USE 'specific module',only: 'list of variables' 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11846 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-18 09:12:21 +00:00
dalcorso abb4e6a6a4 Compilation problem with yesterday commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11843 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-17 16:36:35 +00:00
giannozz 948b141a35 Cleanup, comments aligned to reality. This routine could be used (and useful) in 
many more places.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11842 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-16 21:37:44 +00:00
dceresoli 6be891573d Possibility to read `outdir' from input. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11838 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-11 09:20:33 +00:00
giannozz cdb1878c0b Another temporary file that shouldn't be there 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11829 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-05 10:45:54 +00:00
giannozz 71276fcde4 Temporary files shouldn't be in the svn 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11828 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-05 10:45:17 +00:00
giannozz 515d8387db When dynamical matrices are written in xml format, the lattice vectors should 
not be divided by the lattica parameter


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11826 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-04 13:41:28 +00:00
ccavazzoni 780f46c67f - separation of fft data type instances and scatter functions in different modules 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11813 c92efa57-630b-4861-b058-cf58834340f0
 2015-10-29 09:08:16 +00:00
giannozz 9271c22bb5 Example now runs out of the box 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11806 c92efa57-630b-4861-b058-cf58834340f0
 2015-10-24 20:39:55 +00:00
paulatto 2e8031fd95 While fixing a previous bug on xml format I think I introduced a new one 
This should fix both, although it is still impossible to specify the input grid and dyn files by hand when usinf xml format


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11794 c92efa57-630b-4861-b058-cf58834340f0
 2015-10-20 14:36:37 +00:00
giannozz b02164c4d6 Re-added needed call after today's chage to hinit1 - re-calculation of 
structure factors is hidden in charge density extrapolation!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11782 c92efa57-630b-4861-b058-cf58834340f0
 2015-10-09 21:15:36 +00:00
giannozz 28b3218709 Gamma-specific phonon code was broken 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11781 c92efa57-630b-4861-b058-cf58834340f0
 2015-10-09 19:59:51 +00:00
giannozz b5db8d6d76 Standard F2003 calls to: get_environment_variable, get_command_argument, 
command_argument_count, flush, are used everywhere instead of wrappers.
Some old versions of compilers may no longer work.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11759 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-24 10:24:03 +00:00
spigafi bb0761a565 Fixes for NAG Fortran compiler -- courtesy of Samuel Poncé and Henry Lambert (Oxford) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11748 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-22 20:24:28 +00:00
giannozz 9592f95ef4 Wrappers for iargc, getarg, getenv used everywhere. Next step: replace them 
with standard calls if accepted by all relevant compilers


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11744 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-21 21:04:37 +00:00
giannozz c914890b4a More fixes for NAG compiler, activated by -D__NAG, for iargc, getarg intrinsic 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11742 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-20 09:10:55 +00:00
giannozz 10fcd8489e Removed nonstandard call to "system" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11741 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-19 20:35:38 +00:00
giannozz da7c989048 Some more cleanup of manuals 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11738 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-18 09:53:40 +00:00
giannozz def4841da0 Version update, removed obsolete image 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11737 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-18 09:47:10 +00:00
giannozz 0158d45bff More ordering of variable definitions 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11733 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-17 08:51:10 +00:00
paulatto 08a572991e bugfix: when providing a list of files to q2r, an empty string would be sent to has_xml for cheking. Thanks to another bug in has_xml this would result in q2r trying to read xml 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11719 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-07 09:40:51 +00:00
dalcorso e0d1b53588 gamma_gamma tricks with images not implemented in the phonon code. Added 
a check to stop the code in this case.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11669 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-06 14:17:51 +00:00
spigafi 44eb13bdc6 Updated various version numbers 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11600 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-20 15:15:13 +00:00
dalcorso ec044e58cf Small cleanup of unused variables. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11584 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-18 14:39:38 +00:00
giannozz 7a2070fda6 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11583 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-18 11:07:40 +00:00
giannozz c4f38b62d9 Merged espresso-el-ph-to-yambo. Affects only the phonon code. Adds a single 
file PHonon/PH/yambo.f90 and modifies in minimal ways a few more. Note that
the followin changes in espresso/PHonon/PH/elphon.f90:
121c123,124
<         IF ( nspin_mag_ /= nspin_mag ) CALL errore ('elphon', &
---
>         IF (ibrav_.NE.ibrav .OR. ABS ( celldm_ (1) - celldm (1) ) > 1.0d-5 &
>              .OR. (nspin_mag_ /= nspin_mag ) ) CALL errore ('elphon', &
and in espresso/PHonon/PH/io_dyn_mat.f90:
92,93c92
<        ibrav_=0
<        CALL iotk_write_dat(iunout, "BRAVAIS_LATTICE_INDEX", ibrav_ )
---
>        CALL iotk_write_dat(iunout, "BRAVAIS_LATTICE_INDEX", ibrav )
95,97c94
<        celldm_=0.0_DP
<        celldm_(1)=celldm(1)
<        CALL iotk_write_dat(iunout, "CELL_DIMENSIONS", celldm_ )
---
>        CALL iotk_write_dat(iunout, "CELL_DIMENSIONS", celldm )
revert to the previous behaviour, that is, write ibrav and celldm to XML files
containing the dynamical matrix.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11582 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-18 11:04:52 +00:00
giannozz 21b0bac008 Minor update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11572 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-12 06:29:28 +00:00
giannozz 25a3d719e7 cgather_sym replaced by generic interface gather_grid - there is no reason 
to collect a FFT array on all processors as cgather_sym does, since only the 
first processor writes to file


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11532 c92efa57-630b-4861-b058-cf58834340f0
 2015-05-08 12:55:32 +00:00
giannozz 3d01263af6 Routines grid_scatter, cscatter_sym, cscatter_smooth, cscatter_custom, all 
replaced by a single interface routine scatter_grid. Should be harmless, but 
it was tested a bit only in PW


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11530 c92efa57-630b-4861-b058-cf58834340f0
 2015-05-07 20:34:19 +00:00
giannozz c712255b03 Cleanup of the too many gather/scatter routines, first step: 
a single interface "gather_grid" replaces "grid_gather", "gather_smooth",
"cgather_smooth", "cgather_custom". The FFT descriptor is always passed 
as argument. Should be safe but beware: I tested only PW.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11526 c92efa57-630b-4861-b058-cf58834340f0
 2015-05-06 16:45:50 +00:00
giannozz ef57da5ef6 Removal of __STD_F95 preprocessing option: compilers that do not accept 
allocatable arrays in derived-type structures are obsolete, and moreover,
there is some new code that wouldn't compile


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11514 c92efa57-630b-4861-b058-cf58834340f0
 2015-05-05 21:11:38 +00:00
degironc 6f774d6f94 for my peace of mind I renamed 
fft_orbital_gamma  -> invfft_orbital_gamma (since it uses invfft!)
bfft_orbital_gamma -> fwfft_orbital_gamma  (since it uses fwfft!)  
fft_orbital_k      -> invfft_orbital_k     (since it uses invfft!)  
bfft_orbital_k     -> fwfft_orbital_k      (since it uses fwfft!)  

I replaced all the istances I could find in the trunk.
Apologies if I missed any.

Stefano dG



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11489 c92efa57-630b-4861-b058-cf58834340f0
 2015-04-24 14:21:35 +00:00
giannozz 7edb71f3eb Check on ibrav and celldm removed - it may lead to bogus error messages 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11483 c92efa57-630b-4861-b058-cf58834340f0
 2015-04-22 14:30:33 +00:00
giannozz 568862e265 Obsolete reference to EE/ and to $LIBMIN removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11471 c92efa57-630b-4861-b058-cf58834340f0
 2015-04-07 13:32:42 +00:00
dalcorso 2f150dd540 Bug fix: option only_init + US or PAW was not working. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11414 c92efa57-630b-4861-b058-cf58834340f0
 2015-02-27 09:15:58 +00:00
giannozz 374ca246ea Version number updated to 5.1.2 everywhere 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11405 c92efa57-630b-4861-b058-cf58834340f0
 2015-02-21 09:27:03 +00:00
giannozz 9bf1efe371 Removed obsolete preprocessing flags 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11356 c92efa57-630b-4861-b058-cf58834340f0
 2015-02-03 13:09:18 +00:00
giannozz 900ef13281 Last change too hasty, it was correct as it was 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11319 c92efa57-630b-4861-b058-cf58834340f0
 2015-01-20 08:27:29 +00:00
giannozz fb6166497c Ooops ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11318 c92efa57-630b-4861-b058-cf58834340f0
 2015-01-20 08:10:54 +00:00
giannozz f5b14db26a Check on obsolete variable made less strict (for now) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11315 c92efa57-630b-4861-b058-cf58834340f0
 2015-01-20 08:05:29 +00:00
giannozz f9860fe1fd Ooops ... multiple syntax errors in one of thelast commits 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11292 c92efa57-630b-4861-b058-cf58834340f0
 2014-12-12 11:07:59 +00:00
giannozz a7ef3557fb "iverbosity" in phonon input replaced by "verbosity" (with warning) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11288 c92efa57-630b-4861-b058-cf58834340f0
 2014-12-08 16:13:02 +00:00
giannozz 9a5eef87b4 Yet Another Phonon Check 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11253 c92efa57-630b-4861-b058-cf58834340f0
 2014-11-06 22:08:12 +00:00
giannozz 56c37e08b1 Updated list of unimplemented cases in the phonon code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11248 c92efa57-630b-4861-b058-cf58834340f0
 2014-11-05 19:03:27 +00:00
giannozz 39c3d2e0b3 More checks: phonon + vdW and hybrids not allowed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11247 c92efa57-630b-4861-b058-cf58834340f0
 2014-11-05 18:46:25 +00:00
giannozz be256d4bae Added check on unimplemented DFT-D case 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11246 c92efa57-630b-4861-b058-cf58834340f0
 2014-11-05 14:14:50 +00:00
giannozz a363139cf1 Added check on unimplemented DFT-D case 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11245 c92efa57-630b-4861-b058-cf58834340f0
 2014-11-05 14:09:32 +00:00
paulatto a5906b86c3 Uninitialized ios value can cause spurious stop in some unlucky case. 
LP



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11232 c92efa57-630b-4861-b058-cf58834340f0
 2014-10-17 12:24:43 +00:00
giannozz 9c8547e382 Version numbers updated to 5.1.1 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11230 c92efa57-630b-4861-b058-cf58834340f0
 2014-10-16 13:48:55 +00:00
giannozz 5143bab836 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11170 c92efa57-630b-4861-b058-cf58834340f0
 2014-09-17 13:04:20 +00:00
ustcscgyer 55908a0bce A bug in ch_psi_gamma is corrected: a. G=0 component b. Dimension of wfc should be 2*npw if ddot is used instead of zdotc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11151 c92efa57-630b-4861-b058-cf58834340f0
 2014-09-05 14:25:15 +00:00
giannozz e47f562b2c Clarification on eigenvectors vs eigendisplacements (once again). 
Please verify whether what is written is true.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11148 c92efa57-630b-4861-b058-cf58834340f0
 2014-08-29 14:44:27 +00:00
timrov e840e48d74 Added an option to the PHonon routine (which computes the response Hartree+XC potentials) when the response Hartree potential is computed with the Martyna-Tuckerman correction (needed for turboTDDFPT). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11144 c92efa57-630b-4861-b058-cf58834340f0
 2014-08-22 14:51:53 +00:00
spigafi a1363138c9 Harmless change in PH compile chain (but helps to build PH for QE-GPU) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11130 c92efa57-630b-4861-b058-cf58834340f0
 2014-08-04 15:54:35 +00:00
giannozz e73fe6a1ce The previous commit contained a change that wasn't supposed to be there 
(I was verifying if phonon can be run after a vc-relax run; it actually 
does and no changes are needed since the data file does not appear as
produced by a vc-relax run)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11095 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-21 10:53:50 +00:00
giannozz 7ab7a97fca A few cases of unitialized variables, courtesy of Pietro Bonfa' 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11094 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-21 09:43:30 +00:00
giannozz b8fe6ff8bf Updated obsolete link 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11072 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-04 07:07:01 +00:00
giannozz 623894c595 forgotten print 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11041 c92efa57-630b-4861-b058-cf58834340f0
 2014-06-13 15:07:16 +00:00
giannozz 20dc484893 The recently introduced fix for the G=0 term of the deformation potential at 
q=0 had turned a complex variable into a real one. While likely harmless, it
isn't justified. Moreover the same variable was in the case of PAW not only
complex but also local and potentially undefined in the calling routine.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11040 c92efa57-630b-4861-b058-cf58834340f0
 2014-06-12 15:23:27 +00:00
calandra 4a94de6059 Completed modification to assure continuity of 
dvscf(G=0) for q->0.
For details see Phys RevB 82 165111 section III B

Not tested with PAW.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10995 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-23 08:37:24 +00:00
giannozz 2f864613db Discontinuity in Delta V_{scf} at q=0 fixed (courtesy of Matteo Calandra) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10988 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-21 07:25:42 +00:00
giannozz 6216666a22 Correct spelling is "length", not "lenght" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10987 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-19 19:43:47 +00:00
giannozz c8bb567040 Convert all zdotc to lowercase - may be useful in case preprocessing of zdotc 
is needed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10968 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-15 18:16:12 +00:00
kokalj 3e76d41e09 Improving the syntactical definition (description) of the input lines 
that follow the InputPH namelist.

*** Please check if correctly understood & specified !!!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10887 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-22 11:16:04 +00:00
giannozz 9840aded76 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10882 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-16 10:39:01 +00:00
dalcorso f538bb0f1a Minor update of phonon example15, mainly cleanup of the outdir directory. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10875 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-11 15:37:29 +00:00
dalcorso 2dd07e77ab Unnecessary (and wrong) cleanup removed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10874 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-11 14:45:32 +00:00
dalcorso 42348442bd Image_example script update. outdir cleanup updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10873 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-11 14:41:34 +00:00
dalcorso d5f05404f0 Grid_recover_example updated. outdir directory cleanup updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10872 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-11 14:10:33 +00:00
dalcorso 67c18c9d24 GRID_example scripts updated, new outdir cleanup also in these scripts. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10871 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-11 13:41:27 +00:00
dalcorso faeddc6606 Bug fix: the phonon recover starting from the bands of the first q point was 
not working.
Recover example updated.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10870 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-11 12:49:01 +00:00
dalcorso 974eb497ab Phonon Partial_example updated. Reference updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10867 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-09 14:44:49 +00:00
dalcorso bd8b7e079e Small change to phonon example14. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10865 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-09 14:16:25 +00:00
dalcorso 7f58441b8f Phonon example11 updated. Reference updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10864 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-09 14:09:42 +00:00
dalcorso 18c429d493 Phonon example10 updated. Reference updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10863 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-09 14:00:22 +00:00
giannozz e9293bffd7 Updates to version number in preparation of next release 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10860 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-09 08:41:02 +00:00
dalcorso 1c5e6a0f8a Misplaced variable prevented the print of the zue effective charges. 
Phonon example08 updated.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10859 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-08 17:09:26 +00:00
dalcorso fb05e0fb7a Phonon example06 updated. Reference updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10858 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-08 16:09:26 +00:00
dalcorso 0904c82058 Small change to phonon example05. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10857 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-08 16:04:05 +00:00
dalcorso f372706c00 Phonon example04 updated. Reference updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10856 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-08 15:59:31 +00:00
dalcorso 741f797942 Phonon example02 updated, reference updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10855 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-08 15:35:00 +00:00
dalcorso ffce325e0a Small update of the first phonon example01, and new reference output. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10853 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-08 14:21:50 +00:00
dalcorso 4c766a4d8e The call to stop_run in run_nscf updated to the new routines. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10852 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-08 12:51:08 +00:00
dalcorso 502356db8e Corrected a problem with PHonon/example10 due to a wrong variable declaration. 
QE 5.0.3 was correct.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10850 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-07 17:03:38 +00:00
dalcorso e08fbec27d Another problem with tempdir directory cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10849 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-07 09:43:29 +00:00
dalcorso 98b9d1b444 Small change. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10847 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-07 09:23:58 +00:00
dalcorso 8921521126 Cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10843 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-03 16:42:37 +00:00
dalcorso b09d34045e Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10842 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-03 16:23:56 +00:00
marcobn d8ad74add1 some more cleaning 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10787 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-02 17:11:39 +00:00
giannozz ccdbd1d506 Some make.depend updated. Some others also need to be updated 
but it is preferrable to wait a little bit until work on environ
is over


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10784 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-28 16:20:13 +00:00
obm e0b8534459 Severe: GWW head.x was not working (segmentation faults). There was an obsolote version of very slightly modified phq_init.f90, which resulted in unallocated arrays. I merged the slight 
change with PHonon phq_init.f90. I also added a new module wannier_gw, for a tight integration with the rest of the QE. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10772 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-26 16:25:53 +00:00
dalcorso e337e51858 Support to the variable always_run was not complete. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10737 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-07 17:27:32 +00:00
giannozz cb3be9ab9a Some cleanup, courtesiy of Marco Govoni 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10735 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-07 11:06:41 +00:00
dalcorso 5f585307b2 Cleanup of Recover_example and Partial_example updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10731 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-06 09:32:22 +00:00
dalcorso b9a04a739e Cleanup of phonon examples 12, 13, 14 updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10728 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-05 17:05:25 +00:00
dalcorso 74bb032764 Cleanup of the phonon examples 07 08 09 10 11 updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10727 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-05 16:49:14 +00:00
dalcorso 4e9d238734 Cleanup of phonon examples 04,05,06 updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10726 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-05 16:22:50 +00:00
dalcorso 3ad502335b Phonon examples 02 and 03 cleanup updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10725 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-05 15:52:26 +00:00
dalcorso 87b4ecddec Phonon example01 cleanup updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10724 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-05 15:38:02 +00:00
marcobn 2378d8dec5 one more cleaning 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10707 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-29 16:10:24 +00:00
dalcorso 76f7402dd2 Missing copyright. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10701 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-28 15:25:35 +00:00
dalcorso 7e95e07ad9 More consistent communicator. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10700 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-28 15:04:23 +00:00
dalcorso cda7ddf22a Other misleading error messages. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10684 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-13 10:17:53 +00:00
giannozz d15bc37c6d make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10676 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-11 09:14:49 +00:00
giannozz 7c20113ee7 Restart in parallel case was incorrect 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10674 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-10 22:07:42 +00:00
dalcorso 669a8407da Added two variables, not currently used: 
with_ext_images: setting this variable to .true. an external driver can
                 take control of what each image computes.
always_run: setting this variable to .true. forces the do_phonon routine
            to return without stopping when it finishes the calculation.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10673 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-07 17:27:27 +00:00
dalcorso c717458205 The main loop over q in the phonon code moved to a separate subroutine that 
can be called by other external drivers. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10672 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-07 17:06:57 +00:00
dalcorso a0d66bca95 Call environment_end before stopping after writing the modes. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10671 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-07 16:55:17 +00:00
dalcorso 39b93228b0 Close the iudyn file. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10670 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-07 16:50:32 +00:00
dalcorso 02489d3e46 Added some cleanup of variables in check initial status. Needed if this 
routine is called several times by an external driver.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10669 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-07 16:38:45 +00:00
dalcorso 842feab6c5 Bug fix: a check was not completely correct, usually harmless. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10668 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-07 16:29:08 +00:00
dalcorso 9691bd4cc5 More consistent broadcast and other small changes to phq_readin. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10667 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-07 16:19:07 +00:00
dalcorso a62f546434 A more consistent broadcast. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10666 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-07 16:07:55 +00:00
dalcorso 77c16cdff2 Removed a change introduced in previous commit. Note however that this cleaning 
instruction is wrong and is not cleaning anything.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10665 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-07 16:01:41 +00:00
dalcorso 4cdd6b5e0a mp_global substituted with mp_pools, mp_bands, mp_images in the phonon code. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10664 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-07 15:46:06 +00:00
julenl 75f0e9c6ac Simple example for computing IR/Raman espectra with ph.x from scf to final graph. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10648 c92efa57-630b-4861-b058-cf58834340f0
 2013-12-27 21:14:50 +00:00
giannozz 5929f1508d MPI initialization and closing made uniform: all codes start mpi by calling 
"mpi_startup" (and this was already true), stop mpi by calling "mp_global_end"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10646 c92efa57-630b-4861-b058-cf58834340f0
 2013-12-23 14:12:05 +00:00
dalcorso 8115191a46 Small additional info. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10615 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-23 15:28:57 +00:00
dalcorso 455e91cf39 Bug fix: a problem with the BZ path finding in matdyn. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10614 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-23 15:23:34 +00:00
dalcorso 8566a9499b Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10613 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-23 15:02:37 +00:00
dalcorso 942a918f4c Missing bcast of recently introduced variables. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10612 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-23 15:00:52 +00:00
marcobn 7dd6c8f18f general cleaning of unused variables + symmetry operations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10607 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-21 20:42:03 +00:00
dalcorso 28b149da9b Bug fix: task groups + PH + noncollinear were not working. (Courtesy Y. Timrov) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10602 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-18 17:27:30 +00:00
giannozz 7c01062ba0 Final (?) set of changes to the build system, especially for Windows (Axel) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10590 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-07 21:06:06 +00:00
marcobn 69e1f85432 simplification in xml data reading 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10588 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-06 21:27:34 +00:00
marcobn 5a4b10482a simplification in xml data reading 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10587 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-06 21:24:16 +00:00
giannozz c1f947ba6e make.depend updated + minor format fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10568 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-03 20:19:48 +00:00
giannozz 3fcc01b467 Variables for task group (actually a single one) moved to where it belongs 
(I think): mp_bands.f90 . Many changes but nothing dangerous. Note that 
codes not in svn may be broken by this change, but the fix is very simple


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10567 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-03 19:16:37 +00:00
giannozz fc067d78ac missing comma in format (harmless) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10560 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-28 09:16:50 +00:00
giannozz 95600c8582 More cleanup of parallel modules: mp_global no longer contains references to 
variables for the "world" MPI communicator. The latter are to be found in 
world_comm instead. mp_global should be used only to start and to end the
various parallelization levels. Many small but harmless changes: a few 
variables removed or moved to another module in most cases.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10558 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-27 09:09:10 +00:00
giannozz 4c269ac75b All references to world_comm removed: all parallelism in QE takes place 
inside a single communicator, passed at the very beginning of the calculation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10550 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-23 06:35:17 +00:00
ccavazzoni 3667d17bd3 - optional communicator completely removed 
- PWCOND was not compiling any more after last branch merging,
  I fix it mapping old to new variables (realus), but I need someone checking it 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10532 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-12 21:32:01 +00:00
ccavazzoni 5e6b517715 - more implicit world communicator clean-up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10528 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-10 21:13:41 +00:00
giannozz 1976e0715c Removal of tabulators. There are many more in iotk and QHA, though 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10525 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-10 12:59:30 +00:00
giannozz 41c8b628f1 Minor fixes by Axel to reduce the number of compiler warnings - harmless but 
too many of them may hide serious warnings


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10524 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-10 12:46:35 +00:00
ccavazzoni 34781504de - more implicit world communicator clean-up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10511 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-06 19:09:46 +00:00
giannozz 041d970f65 More minor MPI changes by Axel: 
- adapt mp_abort() to have a mandatory communicator
- remove the unused err_msg string variable
- fix a compilation issue
- update dependencies



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10501 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-01 20:04:21 +00:00
ccavazzoni 8e3c312346 - more implicit communicator clean-up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10500 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-30 11:35:20 +00:00
ccavazzoni b1fabb0fd9 - more clean-up about mp call without communicator 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10498 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-28 23:32:46 +00:00
ccavazzoni 8b9c1a54d0 - more Axel patches for LAMMPS and QE integration 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10493 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-27 14:37:51 +00:00
ccavazzoni 3e09ccb6ba adding explicit communicator in "mp" cals 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10485 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 20:49:26 +00:00
ccavazzoni b8ea23a935 - 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@10482 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 15:48:43 +00:00
dalcorso a0e240813d Support for Brillouin zone labels extended to the matdyn.x code. 
Phonon example02 updated accordingly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10477 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-24 16:57:26 +00:00
dalcorso 49690bc820 Some change to the logic of generate_k_along_lines. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10464 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-21 09:24:27 +00:00
giannozz e0086b6882 The IFLAGS variable is set in make.sys to a value that works if sources are 
one directory down, not two directories down. Now it is explicitly set to
something (hopefully) appropriate everywhere. Note that include/f_defs.h 
is obsolete and shouldn't be included (it is still in GWW and TDDFPT).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10446 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-26 16:36:27 +00:00
giannozz db78b5799b More careful removal of scratch files in examples: only files starting with 
"pwscf" or "cp" are removed when the scratch directory is cleaned. May still
need some tweaking in some cases, though, because not all files start with
the value of "prefix" variable


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10437 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-16 14:39:10 +00:00
giannozz d22f5ceda0 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10416 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-01 16:13:54 +00:00
dalcorso 028832b8ef Added the patch to dynmat.f90 provided by A. Fonary to write the 
eigenvectors on output. They are written only if explicitely requested 
in input. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10408 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-01 07:51:30 +00:00
marcobn 48a7998771 format fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10407 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-31 12:23:41 +00:00
marcobn 6225366187 format fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10406 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-31 12:22:49 +00:00
dalcorso 812a9e9662 Bug fix: epsil + paw was not working with pool parallelization. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10401 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-25 09:53:37 +00:00
marcobn 58f4abf5bb updated example files 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10397 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-20 14:49:54 +00:00
giannozz 482a69805b Phonon with images should read from a single processor, not one processor 
per image. The check on "ionode" is replaced by a check on :"meta_ionode".
Cleanup. Beware unintended side effects, but the only one I can think of is
that "outdir" is now globally set to its value read from input, which should 
be harmless.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10394 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-17 16:59:31 +00:00
dalcorso 05e8ac363f phq_summary now writes the point group name on output. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10393 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-17 16:09:29 +00:00
calandra e1fac94340 The changes in elphon.F90 concerning the array 
int3 were not carried out in ep_matrix_element_wannier.f90
I include them in this version.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10392 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-17 15:50:07 +00:00
dalcorso 99ae1f2848 Bug fix: problem with the symmetry analysis in D_6h. The problem appeared 
in particular cases after the symmetry reshuffling made by the phonon code.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10389 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-17 09:22:12 +00:00
gsamsonidze 48fdd3f2ef matdyn: variable missing from namelist 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10388 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-17 04:06:21 +00:00
paulatto ee9a832bfd a wrong USE caused the file to not compile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10377 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-12 09:13:34 +00:00
giannozz 9bf64a5ee7 Calculation of Raman coefficients with finite differences wasn't working 
any longer


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10376 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-11 19:15:12 +00:00
giannozz 9f9f7d4e21 DOS characters removed (once again) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10338 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-28 20:13:32 +00:00
giannozz 857f524175 Bug in exx.f90 (courtesy of Simone Ziraldo): bad array copy if nopool=1, 
plus minor things here and there 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10335 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-25 13:30:44 +00:00
marcobn ab687f61c4 updated Makefile for FD 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10314 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-10 23:17:38 +00:00
marcobn 072d98dddc compute Z*, dielectric and Raman tensor with finite differences of finite electric fields (a la P. Umari and A. Pasquarello 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10313 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-10 23:17:01 +00:00
marcobn 8b46c57d57 added full symmetry to construction of interatomic force constants 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10312 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-10 23:15:47 +00:00
marcobn c1e232c71d added full symmetry to generation of displacements 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10311 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-10 21:08:29 +00:00
giannozz 6d53a1a9ba Removed DOS ^M characters - please do not add DOS characters! remove them with 
cat file1 | tr -d 'control-V control-M' > file2


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10292 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-01 07:13:52 +00:00
giannozz baf36f4721 A few changes requested in Lausanne for high-throughput applications: 
- a run started with an existing EXIT file, stopping after initialization
  ("dry run") writes the xml file before stopping
- run_pwscf returns an integer variable contaning the exit status (instead 
  of a logical variable): -1 if stopped by user request, 0 if converged,
  1 if not converged, 2 if error exit. This variable is passed to stop_run
  and to the stop command. Apparently the exit status is trasmitted to the
  operating system if .ge. 0 but not if -1 (fortran doesn't like "stop -1")


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10286 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-30 13:50:28 +00:00
marcobn eaee5b252d fixed bug in reading the ifc's from finite displacememnts for phonon transport 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10276 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-24 20:24:12 +00:00
marcobn f90d7f86b1 memory management fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10240 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-09 19:11:50 +00:00
marcobn a5953bea31 added a sample job script to run the finite displacement calculations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10231 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-07 18:48:54 +00:00
marcobn 50c2578a91 bug fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10214 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-01 19:19:31 +00:00
giannozz d6f0c24900 Variable "swfcatom" moved out of module "ldaU" into module "basis". The 
latter moved to a separate file called "atomic_wfc_mod.f90". It is slightly 
confusing right now but it will be cleaned up later. No real changes.
More OpenMP parallelization of Hubbard force calculation.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10209 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-30 18:09:31 +00:00
giannozz 073ec32090 Removed reference to obsolete variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10207 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-29 19:11:41 +00:00
dalcorso 2c4ac6cab9 Cleanup. This part of code has been moved in check_if_partial_dyn.f90. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10205 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-29 15:10:31 +00:00
giannozz 0978c88a5a Small error in documentation (courtesy of Hui Wang) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10204 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-29 15:07:29 +00:00
dalcorso 6998a35f55 No need to check for restart file if no band is found. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10203 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-29 14:18:15 +00:00
dalcorso 615e236166 Harmless bug fix. tmp_dir should not be modified by check_available_bands even 
if it is rewritten later.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10202 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-29 14:15:40 +00:00
giannozz d52224c338 Conversion factor THz => K (previously 50) icorrected to 47.9924 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10201 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-29 12:35:38 +00:00
spigafi 5e4c9c89e9 __MPI no needed, mp_startup should be internally safe. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10197 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-28 13:42:44 +00:00
marcobn 91bb6bb63d bug fix for compatibility with finite displacement IFCs 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10188 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-26 14:11:38 +00:00
dalcorso 8c6e20b03f Bug fix: recent changes to the GRID logic broke the partial computation 
of the dynamical matrix.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10184 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-24 15:23:36 +00:00
giannozz 0490c94173 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10180 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-22 13:54:25 +00:00
giannozz bd1f333e47 LDA+U initialization moved out from routine setup.f90 into the lda+U module, 
together with lda+U variables extracted from pwcom.f90; stored in a separate 
ldaU.f90 file. Added a yet unused variable "is_hubbard". make.depend update. 
Lot of noise but nothing substantial. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10169 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-19 14:14:42 +00:00
dalcorso 1863022f1e D3 updated to the new convention on the record lenghts. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10168 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-19 13:48:26 +00:00
dalcorso 56e540e8e3 davcio substituted with get_buffer/save_buffer for many units of ph.x. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10167 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-19 13:41:37 +00:00
dalcorso 5bc623b137 The recent reorganization of pwscf broke the restart of ph.x inside 
the bands and other checks.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10160 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-17 14:55:50 +00:00
dalcorso 37897977ee Bug fix: the search of the band files during recover was not correct 
in some cases.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10159 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-17 14:50:42 +00:00
dalcorso a5bb47eff6 Small change to the example script. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10158 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-17 14:44:45 +00:00
dalcorso 6e26102164 Bug fix: an unitialized variable introduced in a recent commit was producing 
random numbers in the el-ph case.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10157 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-17 09:31:38 +00:00
dalcorso 6e5ff067d3 Several previous modifications were overwritten by a recent commit made with 
an old version of this file.  Reintroduced the changes.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10156 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-17 09:26:33 +00:00
dalcorso 8d5a245987 Misleading error messages and a small change to the phonon developer_man. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10150 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-12 16:08:04 +00:00
dalcorso 21b269e848 A temporary fix because restart_from_file is not compiled yet. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10147 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-12 12:43:22 +00:00
dalcorso 651f47cb39 A better check for task groups. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10146 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-12 12:39:33 +00:00
giannozz 845db002c3 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10145 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-12 12:23:18 +00:00
marcobn 493c4438eb small bug fix in matdyn.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10137 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-10 00:01:48 +00:00
marcobn af2b229a87 added description of variable na_ifc in the case of finite displacements calculations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10135 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-09 19:06:55 +00:00
agapito bdfa91186a Generate the interactomic force constants file by finite displacements. Additional files 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10134 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-09 18:29:36 +00:00
agapito 4752e8cfe3 To generate the interactomic force constants file by finite displacements. Additional files to my uncommented commit of 2013-Apr-08 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10133 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-09 18:23:33 +00:00
paulatto 2a1be24082 In teh case where then umber of crystal symmetry is > 1, but the small group of q has no symmetry, the code was regenerating the patterns instead of reading them from file. 
This is wrong and could cause Input/Output errors or even wrong result (in some very rare case, however)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10127 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-09 11:51:48 +00:00
agapito deebdeea0e git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10125 c92efa57-630b-4861-b058-cf58834340f0 2013-04-09 00:19:15 +00:00
agapito 1dd9c8c390 git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10124 c92efa57-630b-4861-b058-cf58834340f0 2013-04-09 00:13:39 +00:00
marcobn b5c37940f2 Modified to calculate the non analitic contributions to the interatomic force constants in the case of a finite displacement calculation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10122 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-08 15:24:29 +00:00
marcobn 2750a0c754 Updated Makefile for phonon transport codes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10121 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-08 15:22:43 +00:00
marcobn fc028c6349 Program to compute ballistic phonon transport from finite displacements. MBN 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10120 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-08 15:22:07 +00:00
marcobn 9e999c4bf5 Program to compute ballistic phonon transport from DFPT. MBN 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10119 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-08 15:21:35 +00:00
giannozz 5bdf7d88f9 Did I forget something in my previous commit ... ? 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10114 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-07 16:58:51 +00:00
giannozz 5536e6abea New restart mechanism. When a user request to stop (via the EXIT file or via 
the max_seconds variable or via signals if somebody implements them) is
detected, a restart file is written and the execution stopped. The presence
of a user request is checked in just a few places: after each k-point is
completed (in c_bands) and after each scf step is completed (in electrons). 
Each routine writes and later checks its own small file containing the few 
data needed to restart. Advantage: doesn't require to write tons of data.
Incomplete, may or may not work, many cases unimplemented, etc. etc.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10112 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-07 16:29:01 +00:00
giannozz 0eaa56a3da Call to "electrons" replaced by a call to "non_scf". May break restart during 
non-scf calculations in phnonm, but this will be fixed in the near future. 
I want to remove "non_scf" from "electrons": the latter is way too complex.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10104 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-05 13:12:14 +00:00
dalcorso 69c0f12444 Other changes. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10086 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-28 09:54:42 +00:00
dalcorso 05b6b67bd6 Other changes to the phonon developer manual. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10085 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-28 09:13:31 +00:00
dalcorso 5e68a8d7ff Small corrections and additions. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10084 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-27 09:13:37 +00:00
dalcorso 14f55bc632 Avoid to have two routines with the same name. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10083 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-27 09:11:28 +00:00
dalcorso 3cd958d901 Additions to the phonon developer manual. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10082 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-27 08:15:10 +00:00
dalcorso 1ecf860e69 smallg_q moved in set_small_group_of_q and other small changes. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10081 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-27 08:12:35 +00:00
dalcorso 774ac4123d GRID_recover_examples inserted in the example list. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10078 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-22 16:12:36 +00:00
dalcorso 4276768ea0 Example 14 inserted in the example list. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10077 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-22 16:07:45 +00:00
giannozz f974b86e35 Ooops ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10076 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-21 16:02:08 +00:00
giannozz 295df79db7 Just noticed that the name "run_pwscf" exists twice, once in PW/src and 
once in PHonon/PH. Since the name seems to be more appropriate for the former 
routine than for the latter, I am renaming the latter to "run_nscf" (which is
what it actually does)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10074 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-21 15:36:43 +00:00
dalcorso fc61f5ddeb el_ph_sigma and el_ph_nsigma used also with electron_phonon='interpolated'. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10073 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-20 17:58:13 +00:00
dalcorso e3278eccc9 Small change in el-ph example input. Not yet effective. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10072 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-20 17:34:50 +00:00
dalcorso b51de8388a The matdyn0 file is needed only in ldisp calculations. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10071 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-20 16:35:16 +00:00
dalcorso e282819c90 Added a comment. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10070 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-20 10:46:00 +00:00
dalcorso 9ade81c005 A missing check for recently introduced variables. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10069 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-20 10:41:11 +00:00
dalcorso 1e2fbbd1dd Removed an obsolete comment no more valid in the new version. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10068 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-20 10:32:31 +00:00
dalcorso 91aa5fe10f Bug fix: in some machines the flag only_wfc was not working. (Courtesy of 
Karttunen Antti)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10066 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-19 16:14:20 +00:00
paulatto 0db771c5c1 All c/fortran interfaces replace with iso_c_binding. 
f_mkdir replaced with a more explicit f_mkdir_safe, f_mkdir is now a direct wrapper of the POSIX function.

f_mkdir_safe now checks if a directory exists and is writable before creating it, it will only return error if at the end the directory is not writable
Possible causes: file exists but is not a directory; exists and is a directory, but not owned by the user; broken filesystem; perverted umask

check_tempdir does not change directly, but it benefits from the changes in f_mkdir_safe

parallel_mkdir replaced with check_tempdir where it was necessary



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10052 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-11 10:40:05 +00:00
paulatto 5f4d4e7dfe xlf syntax is actually the good one 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10050 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-11 10:29:33 +00:00
dalcorso 5b90565546 Same problem as with NEW. parallel_mkdir does not exist any more. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10049 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-11 10:29:20 +00:00
dalcorso 38a613be27 Added the possibility to calculate only the bands in a ph.x calculation. 
Now the band calculation uses the wf_collect flag as the pw.x 
calculation, so it is possible to run pw.x and the band calculation
with a number of processors different from the ph.x calculation.
Modified the corresponding grid example. (thanks to Karttunen Antti for
requesting this option).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10044 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-08 18:00:34 +00:00
paulatto eb86853289 Phonon was creating the $outdir/_ph#image directory only on the first CPU, causing a crash when the outdir is not on a parallel filesystem and we are running on more than one node. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10041 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-06 15:41:18 +00:00
dalcorso 9817ad6dd8 General cleanup. Mainly removed unused variables. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10036 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-04 10:55:06 +00:00
dalcorso c96826c585 Small corrections. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10035 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-04 08:56:13 +00:00
dalcorso 4f6a607f1a Reference files of the grid example updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10023 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-27 09:57:26 +00:00
dalcorso 1f1fced1fa Correction to the GRID_example script. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10022 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-27 09:49:43 +00:00
dalcorso effc53c949 Added the output of the GRID example. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10021 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-26 16:54:51 +00:00
dalcorso 25d02c4822 Documentation of the input variable. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10020 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-26 16:53:29 +00:00
dalcorso fbeaab2c27 Introduced an input variable on ph.x to limit the search of recover files 
to the input request. Improved the GRID example.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10019 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-26 16:36:55 +00:00