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13369 Commits

Author SHA1 Message Date
Paolo Giannozzi 9af0317f8d Once again, a problem with modules in Makefiles. In order to simplify things, 
after the proliferarion of modules and libraries, I have collected into a
single variable BASEMOD_FLAGS, defined in make.inc, the list of directories
for modules, to be included by all codes. IMPORTANT NOTICE: re-run "configure",
the new Makefiles work in conjunction with the new make.inc
 2018-01-08 22:28:48 +01:00
Carlo Cavazzoni f36f848678 - adding helper function for the smallbox as well 2018-01-08 20:26:08 +01:00
Carlo Cavazzoni 0567d49b76 Merge branch 'master' of gitlab.com:QEF/q-e 2018-01-08 12:02:50 +01:00
Paolo Giannozzi 0187484c1b Compilation problem with old xml 2018-01-07 21:26:35 +01:00
Carlo Cavazzoni f5b066cb89 Merge branch 'master' of gitlab.com:QEF/q-e 2018-01-07 20:51:43 +01:00
Paolo Giannozzi d5a5682bd9 Missing deallocation 2018-01-07 09:55:31 +01:00
Paolo Giannozzi 416bf19138 The calculation of the charge density can be simplified by adding augmentation 
terms to charge density in G-space. Not a big deal, but two FFTs on rho can be
spared at each scf iteration.
 2018-01-06 22:54:04 +01:00
Carlo Cavazzoni 6e499b9b2f Merge branch 'master' of gitlab.com:QEF/q-e 2018-01-06 12:02:29 +01:00
Paolo Giannozzi f950a749d8 Finally removed last remains of "custom" grid. The same two routines are used 
to initialize G-vectors for all grids: one (ggen) to generate a new set of
G-vectors, one (ggens) to generate a subset of G-vectors with the same
ordering as in the original set.
 2018-01-05 22:26:39 +01:00
Paolo Giannozzi 4ea5c0bda1 ggen no longer uses variables from module gvect: all g-vector related variables 
are passed as arguments. Note that ngm is likely redundant since it is inside
the fft descriptor. Nothing should change apart from the call to ggen
 2018-01-05 19:06:07 +01:00
Carlo Cavazzoni 63d200e081 - more ngm cleanup (FFT data type member replacing module variable) 2018-01-05 19:03:04 +01:00
Paolo Giannozzi 87890fb1c4 More "decustomization" of G-vectors: routine ggenx replaced by ggens 2018-01-05 10:23:42 +01:00
Paolo Giannozzi bd615e906a Compilation error in serial case 2018-01-04 21:34:21 +01:00
Paolo Giannozzi 4f67392dd5 Second step in G-vector generation reordering: subroutine "ggen" split into 
two subroutines: "ggen" takes care of G-vectors for the FFT grid only,
"ggens" takes care of the subgrid only, with exactly the same ordering.
Seems to work, please verify
 2018-01-04 11:42:42 +01:00
Paolo Giannozzi ed40bdbb31 Merge branch 'master' of https://gitlab.com/QEF/q-e 2018-01-04 08:52:36 +01:00
Carlo Cavazzoni b028caedef - more code merge in fft_rho 2018-01-03 22:07:27 +01:00
Paolo Giannozzi 54a1567bfa First attempt to unify the various ggen*: FFT descriptors are taken out from 
modules and put in the call of ggen; case with no global sorting simplified
 2018-01-03 19:23:22 +01:00
Paolo Giannozzi 1cd21f1d1f EPW aligned with the rest of QE: indices nl* moved to dfft*%nl 
No warranty, but tests seem to pass
 2018-01-03 17:55:55 +01:00
Stefano de Gironcoli 86d479c907 bug fix for meta_gga w/o doublegrid 2018-01-03 13:04:57 +01:00
Carlo Cavazzoni abba737d95 - rho_r2g and smooth_rho_r2g, merged in a single subroutine, 
the fft descriptor is used in place of "smooth" prefix
 2018-01-03 11:57:15 +01:00
Paolo Giannozzi 524e7193a6 Release-notes and make.depend updated, misspells corrected 2018-01-03 09:23:48 +01:00
Paolo Giannozzi 70e154e7b1 Merge branch 'master' of https://gitlab.com/QEF/q-e 2018-01-03 08:42:30 +01:00
Stefano de Gironcoli 9ed8602b5a mispelled variable desc$have_task_groups corrected to desc%has_task_group 2018-01-03 01:38:48 +01:00
Stefano de Gironcoli a121f57263 call sequence of fft_interpolate_real and fft_interpolate_complex made equal 2018-01-03 01:13:20 +01:00
Stefano de Gironcoli 407a1c444a routine cinterpolate replaced by fft_interpolate_complex 
similar to fft_interpolate_real
 2018-01-03 00:50:24 +01:00
Stefano de Gironcoli 72532727af subroutines interpolate and exx_interpolate unified into fft_interpolate_real 
syntax changed
 2018-01-02 23:42:06 +01:00
Paolo Giannozzi b21f20023f Structure exx_fft deleted. To be done: ggenx and ggent must be merged with ggen. 2018-01-02 22:53:20 +01:00
Stefano de Gironcoli f1efd650da Merge branch 'master' into fft_new_interface 
need to update branch before pulling to gitlab
 2018-01-02 19:20:20 +01:00
Stefano de Gironcoli 41e91c0dac new interface to fft calls 
three types of calls are possibles :  'Rho', 'Wave', 'tgWave'

   In order to enable an fft-type for a given grid the corresponding clock_labels must be set.
   One gives a name to desc%rho_clock_lable for 'Rho' type fft and a name to
   desc%wave_clock_lable for 'Wave' and 'tgWave' types. Whether tg is
   possible depends of the already defined value of desc%have_task_groups variable (mispell to be corrected soon).

   definining
      dffts%rho_clock_label='ffts', dffts%wave_clock_label='fftw',
      dfftp%rho_clock_label='fft', dfftt%rho_clock_label='fftc' and
      dfftt%wave_clock_label='fftcw'
   and changing
      'Dense'->'Rho', 'Smooth'->'Rho', 'Custom'->'Rho', 'CustomWave'->'Wave'
   the same clock names and the same overall behavior as with the old interface is obtained.
 2018-01-02 17:45:45 +01:00
Carlo Cavazzoni 0af66108d9 Merge branch 'master' of gitlab.com:QEF/q-e 2018-01-02 12:42:16 +01:00
Carlo Cavazzoni b72df6b381 - cleanup 
- removing redundant references to gvecs gvecr
- substituting ngm with %ngm
 2018-01-02 12:40:57 +01:00
Stefano de Gironcoli 761dd6f6bf call sequence to c2psi_gamma made consistent with soubroutine definition 2018-01-02 11:18:48 +01:00
Paolo Giannozzi 02db055030 More removal of variables from exx_fft 2018-01-01 18:58:31 +01:00
Paolo Giannozzi 997c8b06eb A few more variables removed from exx_fft 2018-01-01 18:35:25 +01:00
Paolo Giannozzi 914ecdd19b More removal of variables from exx_fft: ngmt_g 2018-01-01 18:05:02 +01:00
Paolo Giannozzi 3d0eecd236 Replicated variable ngmt removed from exx_fft (is alrady in dfftt) 2018-01-01 13:59:37 +01:00
Carlo Cavazzoni 0488d218df - fix compilation of FFTXlib/test.f90 
- replace ugly code lines with a pure funciton
 2018-01-01 10:17:34 +01:00
Paolo Giannozzi 3f0d0348f9 Merge branch 'master' of https://gitlab.com/QEF/q-e 2017-12-30 19:08:54 +01:00
Paolo Giannozzi aa3f5b1a19 More decustomizatio of custom FFT's: the FFT descriptor dfftt, together with 
all unused or uselss variables, taken out of the exx_fft structure. Should
have no side effects but beware! especially for TDDFPT
 2017-12-30 19:06:17 +01:00
Carlo Cavazzoni f7a51b4fef - drop _gamma suffix from helper subroutines where there is no ambiguity 
- remove %nl indexes from fft_rho
- remove reference to gvec module from fft_rho (descriptor and helper sub. are enough)
 2017-12-30 12:30:54 +01:00
Paolo Giannozzi 3f0e68bc79 Removal of unused routines, merge of gvec_init into ggent, make.depend updated 2017-12-30 08:54:07 +01:00
Carlo Cavazzoni 8ee416c373 finally all %nl indexes have been removed from CPV 2017-12-30 00:39:03 +01:00
Paolo Giannozzi 3b5d9bc249 "custom" fft used in EXX made a little bit less custom: indices nl[m] are 
computed as in all other cases in routines fft_set_nl[m] of module fft_ggen.
Everything seems to work. Unused routine removed, some comments updated.
NB: differently customized "custom" ffts of GWW are left unchanged.
 2017-12-29 21:20:53 +01:00
Paolo Giannozzi 6d358504c2 Merge branch 'master' of https://gitlab.com/QEF/q-e 2017-12-29 15:36:02 +01:00
Paolo Giannozzi 60e032239a Band parallelization for EXX was (sometimes) broken by last changes in fft 
descriptors, due to unpredictable behavior when allocated arrays are copied
into unallocated ones or vice versa. The current workaround must disappear
soon together with the current code that copies fft descriptors and other
stuff back and forth
 2017-12-29 15:33:15 +01:00
Carlo Cavazzoni 400d7ae617 - using fft helper functions to remove explicit ref. to %nl and %nlm 2017-12-29 14:41:52 +01:00
Paolo Giannozzi 70ea0c149c Merge branch 'master' of https://gitlab.com/QEF/q-e 2017-12-29 12:26:02 +01:00
Carlo Cavazzoni 5157165150 ome more helper subroutines to copy 1D array into 3D array 2017-12-29 11:44:01 +01:00
Paolo Giannozzi 6e695350a7 XMerge branch 'master' of https://gitlab.com/QEF/q-e 2017-12-29 10:57:42 +01:00
Paolo Giannozzi 752eac2948 Miller indices removed from exx_fft structure and made local 2017-12-28 21:40:36 +01:00