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5508 Commits

Author SHA1 Message Date
Pietro Delugas 4345997d23 removing references to deleted report_clock_pw from build systems 2021-05-28 11:16:18 +02:00
Pietro Delugas 5e171bf17b fixing and cleaning last merge request 2021-05-28 10:31:51 +02:00
Pietro Delugas 3a9428d7dc adding all clocks to the timing_info element of xml file 2021-05-27 00:16:02 +02:00
Ye Luo 1095cccbab Fix two OpenMP bug. 2021-05-23 00:07:47 -05:00
Paolo Giannozzi 802256ff10 Clocks for DFT-D2 and D3 added 2021-05-13 08:52:13 +02:00
Paolo Giannozzi cebb5c3670 Cleanup of unused variables and of free_unit 2021-05-13 08:51:19 +02:00
Paolo Giannozzi abd245fe5a Quick-and-dirty check on incompatible options 
There is no real reason for such incompatibility, but it requires some thought
 2021-05-11 16:32:56 +02:00
Victor Yu 11c8fe176b Don't call atomic_wfc_gpu when natomwfc is zero 
Otherwise atomic_wfc_gpu tries to allocate a zero-sized GPU array,
causing a crash at run time.

The same change was also made to the CPU version.
 2021-05-06 11:26:57 -04:00
Paolo Giannozzi 4d1a7c9787 Atomic starting wavefunctions can be computed on GPU: the code already exists. 2021-05-01 14:30:38 +02:00
Paolo Giannozzi 02b661e19c Minor correction 2021-05-01 14:12:20 +02:00
Victor Yu 97fa508ce4 Fix gg_d initialization in post_xml_init 2021-04-27 23:28:06 -04:00
giannozz b0ce9de399 Merge branch 'cudaclean_again' into 'develop' 
More CUDA cleanup: g, gg

See merge request QEF/q-e!1398
 2021-04-27 19:19:34 +00:00
Paolo Giannozzi 3db123fd98 More cleanup of replicated CUDA variabes that are already present. 
PS: previous commit sort of fixes issue #319
 2021-04-27 14:00:34 +02:00
giannozz ebf9611dac Merge branch 'qe-emacs-mode' into 'develop' 
Further improvements of *.def files and QE_emacs-modes

See merge request QEF/q-e!1396
 2021-04-26 17:30:13 +00:00
Paolo Giannozzi 35b242c310 Some more cleaning 2021-04-26 18:43:18 +02:00
Paolo Giannozzi 312a692a50 Compilaztion glitch again 2021-04-24 11:40:54 +02:00
Paolo Giannozzi dbab41c2bf Cleaning the cleaning 
Compilation glitches, make.depend spurious file, missing alignment added to
read_file_new; found the missing alignment in variable-cell CP (in newinit)
 2021-04-23 20:36:18 +02:00
Paolo Giannozzi 88b5c8a05c More CUDA cleanup: g, gg 
Module "gvect_gpum" deleted, replaced with copy of g, gg onto g_d, gg_d after
initialization of G-vectors, analogously to what is done with mill and mill_d.
NOTA BENE 1: it is not yet possible to move module recvec_subs into recvec and
make g_d and gg_d (and possibly other variables as well) "protected" variables,
because ggen is called, only once, in exx_bands, with a different set of
variables, and the code that does that is totally obscure :-(
NOTA BENE 2: I suspect that somewhere in CP G-vectors have to be rescaled for
variable-cell calculations, but I don't know where this is done. If not fixed,
this might break CP on GPU for variable-cell calculations.
 2021-04-23 19:07:27 +02:00
giannozz 1ff9b244f3 Merge branch 'bfgs-failure-1' into 'develop' 
Catch and exit gracefully when BFGS optimizer fails

See merge request QEF/q-e!1383
 2021-04-22 19:21:58 +00:00
Tone Kokalj a5cc817334 improving description of ADDITIONAL_K_POINTS 2021-04-22 16:41:02 +02:00
Paolo Giannozzi 24c1c859a6 Missing mill_d update 2021-04-22 14:03:14 +02:00
Paolo Giannozzi af4b1d5816 Some more CUDA cleaning: 
- removal of old PGI workaround in stress that does not seem to be any longer relevant
- removal of using_mill*
 2021-04-21 22:04:18 +02:00
Paolo Giannozzi 9419b5e8a8 More pseudopotential reorganization 
Calculation of interpolation tables moved to separate routines init_tab_*.f90
 2021-04-19 20:28:22 -04:00
Lorenzo Paulatto c56463b5bf Better name 2021-04-19 20:28:22 -04:00
Lorenzo Paulatto 25e99a60f5 lmdif -> lmdif0 2021-04-19 20:28:22 -04:00
Lorenzo Paulatto b74a9f07ec Let's not call it chi^2 if it is not 2021-04-19 20:28:22 -04:00
Lorenzo Paulatto 586ed6ceae lmdif wants to minimize a function, when used to fit a function f over some data d 
it works much better if provided with f-d than (f-d)**2.
I have updated ev.x and scan_ibrav.x to keep this into account.

Also new interface lmdif0 allocates workspace internally and uses a much larger number
of iterations, t can still fail but should not give up prematurely.
 2021-04-19 20:28:21 -04:00
Paolo Giannozzi 438a490c2d Renaming of some routines for atomic wavefunctions: 
tab_atwfc[_d] is the interpolation table;
It is computed in init_tab_atwfc;
interpolation takes place in interp_atwfc[_gpu].
 2021-04-19 20:28:21 -04:00
Paolo Giannozzi ee6a75a215 No longer using using_eigts 
The "using" machinery is rather pointless for variables eigts[123]: they are
allocated at the very beginning, updated by a single routine (struc_fact) that
is called in very few places, take nothing to compute. We just compute on CPU
and copy to GPU the few times they are updated.
 2021-04-19 22:46:33 +02:00
giannozz 7db3b572fa Merge branch 'devel-upflib' into 'develop' 
More pseudopotential reorganization

See merge request QEF/q-e!1385
 2021-04-19 18:57:48 +00:00
Lorenzo Paulatto 92746c08b9 Better name 2021-04-19 12:03:27 +02:00
Lorenzo Paulatto 27cdf1f99e lmdif -> lmdif0 2021-04-19 10:29:21 +02:00
Lorenzo Paulatto e406a00fe7 Let's not call it chi^2 if it is not 2021-04-19 10:26:45 +02:00
Lorenzo Paulatto 363818f45a lmdif wants to minimize a function, when used to fit a function f over some data d 
it works much better if provided with f-d than (f-d)**2.
I have updated ev.x and scan_ibrav.x to keep this into account.

Also new interface lmdif0 allocates workspace internally and uses a much larger number
of iterations, t can still fail but should not give up prematurely.
 2021-04-19 10:15:57 +02:00
Paolo Giannozzi bb870ed1cb More pseudopotential reorganization 
Calculation of interpolation tables moved to separate routines init_tab_*.f90
 2021-04-17 08:25:38 +02:00
Paolo Giannozzi 7329909ad9 Renaming of some routines for atomic wavefunctions: 
tab_atwfc[_d] is the interpolation table;
It is computed in init_tab_atwfc;
interpolation takes place in interp_atwfc[_gpu].
 2021-04-15 09:40:53 +02:00
Sasha Fonari cd6e88f56e Catch and exit gracefully when BFGS optimizer fails 2021-04-14 15:05:02 -04:00
Paolo Giannozzi b7ba7d59df Merge branch 'develop' of https://gitlab.com/max-centre/components/q-e into devel-upflib 2021-04-07 15:06:49 +02:00
Paolo Giannozzi 9f4d481929 Removal of duplicated routine 2021-04-07 15:06:22 +02:00
giannozz 3e455ca625 Merge branch 'devel-upflib' into 'develop' 
More upflib merge - PLEASE CHECK BERRY/EL.FIELDS WITH USPP/PAW

See merge request QEF/q-e!1376
 2021-04-07 06:18:26 +00:00
Daniele Cesarini 042a8ca1a0 CMake fixes for shared lib builds and added a CI build for NVHPC 2021-04-06 19:07:49 +00:00
Paolo Giannozzi 017d78707a Why PW/src/CMakelist.txt is in PW/ ... ? 2021-04-05 22:23:25 +02:00
Paolo Giannozzi 437f630e80 Removal of duplicated PP code 
*** PLEASE TEST MACROSCOPIC ELECTRIC FIELDS AND BERRY PHASES WITH US-PP ***
 2021-04-05 22:21:48 +02:00
Jae-Mo Lihm 62ae9cda59 In [H,x] commutator routines, make shape(dpsi,2) nbnd_calc(=nbnd_occ), not nbnd 2021-04-05 13:23:11 +09:00
Jae-Mo Lihm 9f3f6384b9 Make [H,x] commutator work for arbitrary direction 
Previously, it assumed crystal coordinate at(:,1) or at(:,2) or at(:,3).
Now, it accepts vpol(1:3) as input.
 2021-04-05 13:22:23 +09:00
Paolo Giannozzi 074fe831a3 Calculation of dj_l(x)/dx moved to upflib. There are two routines, one used 
in a single place (bp_calc_btq) but never actually called, one used in CPV.
In upflib instead dj_l(x)/dx is never used because the derivation is done
numerically directtly on the interpolation table. Cleanup and merge needed,
as well as a check on the quality of the numerical differentiation.
Minor fixes to timing printout.
 2021-04-04 19:01:26 +02:00
Paolo Giannozzi 3196087a73 make.depend again 2021-04-03 17:52:03 +02:00
Paolo Giannozzi 710bb524e2 Functions sph_ind and spinor moved to upflib 
Removes circular dependency between upflib and PW/src
Ideally these functions should go into upf_spinorb module
 2021-04-03 17:25:15 +02:00
Jae-Mo Lihm e59e176fcd Revert "Merge branch 'revert-c395d46c' into 'develop'" 
This reverts commit 194acab48e, reversing
changes made to c395d46c8d.
 2021-04-03 12:26:30 +09:00
Pietro Delugas 78fc480a78 Revert "Merge branch 'commutator' into 'develop'" 
This reverts merge request !1368
 2021-04-02 16:03:58 +00:00