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25 Commits

Author SHA1 Message Date
Paolo Giannozzi 4d09608f85 Module uspp and uspp_param split 2021-12-30 15:10:13 +01:00
Pietro Davide Delugas 6e06d6ca7d fixing cp compilation for intel compiler 
make veryclean removes MBD build directory

if not removed during configure the presence of MBD may cause compilation failure

fixing missing initialization in CPV/src/stress.f90

cleanup of CPV/src/potentials.f90
 2021-11-20 20:46:25 +01:00
Sergio Orlandini 1696bd7822 CP pinned (page-locked) memory support 2021-11-20 20:46:25 +01:00
Paolo Giannozzi 92e2238e35 More spin-orbit cleanup 
I didn't like the way spin-orbit-related variables were distributed between
upflib and the main code. Now upflib has an internal flag for spin-orbit
calculations, set when variables are allocated to the same value as in the
main code (and not the oher way round). Given the small number of variables
left in spin-orbit modules in upflib and in the main code, I think that both
should be merger into the "uspp" and "noncolin" modules, respectively.
 2021-10-24 10:22:44 +02:00
Pietro Delugas c4d7af9a99 adding some notes to keep track of Ye's review. 2021-10-21 17:27:03 +00:00
Ivan Carnimeo 26a4632ff6 USPP with OpenACC ok 
- vkb_d, using_vkb, using_vkb_d, init_us_2_gpu removed
- Test Suite Passed (except for the BEEF functional)
 2021-08-23 19:39:20 +02:00
Ivan Carnimeo df581487e3 Reducing duplicated code with OpenACC and one flag 
- vkb allocated on gpu with OpenACC
- run_on_gpu decides whether to run on gpu or cpu
 2021-08-22 21:02:29 +02:00
Paolo Giannozzi 29b8eb1bc2 errore => upf_error 2021-04-09 07:57:24 +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
Jae-Mo Lihm ed37c287b7 Merge remote-tracking branch 'upstream/develop' into commutator 2021-04-02 11:42:33 +09:00
Jae-Mo Lihm 27dd382b82 Rename indv_ijkb0 to ofsbeta. 
See https://gitlab.com/QEF/q-e/-/issues/184.
 2021-04-01 18:45:47 +09:00
Paolo Giannozzi e57174cf53 Minor 2021-03-04 17:49:45 +01:00
Paolo Giannozzi 3d5c0944cd Some more cleanup. The max number nwfcm of radial wavefunctions per atom is 
now computed once together with other dimensions in uspp_params inside
upflib instead of being computed N times here and there.
 2021-03-04 17:37:15 +01:00
Paolo Giannozzi 86ca6aef37 Some initialization moved from pre_init (PW) and pseudopotential_indexes (CP) 
into upflib, routine init_nh.
 2021-03-04 11:17:56 +00:00
Paolo Giannozzi 2f052924e3 The variable nsp (number of atomic species) in upflib/ is consistently used 
from module and no longer passed as argument. Several calls slightly changed.
See file TODO for next steps
 2021-02-27 19:59:17 +00:00
Paolo Giannozzi 8cec26b2d9 Removal of unused variables 2021-02-26 13:09:35 +00:00
Paolo Giannozzi 28fe128488 some more cleanup 2021-02-26 12:34:11 +00:00
Andrea Ferretti 7147add67a removal of uspp-gpum module. 2021-02-22 08:26:48 +01:00
Andrea Ferretti 9a69f149b9 more files related to PP moved from PW/src to upflib 2021-02-15 10:09:20 +01:00
Paolo Giannozzi 471da0ab46 Merge https://gitlab.com/QEF/q-e into devel-upflib 2021-01-23 19:28:44 +00:00
Andrea Ferretti 504ce31a46 init_us_1 moved to upflib 2021-01-16 01:07:21 +01:00
Andrea Ferretti dd000d90c9 init_us_0.f90 and init_us_b0.f90 disentangled and moved to upflib. 2021-01-15 23:41:27 +01:00
Pietro Bonfa 660b973a69 Merge branch 'develop' into gpu-develop (first attempt) 2020-04-29 18:54:24 +02:00
giannozz 1b072fbc4f First compiling version of QE with initial "pseudolib" in upflib/. 
Most of the changes consist in small updates to Makefile and make.depend and
in the replacement of module "parameters" with "upf_params" whenever variables
lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/;
"simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/

Note that everything compiles (except EPW) but nothing has been tested yet!
 2020-04-25 19:13:15 +00:00