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20606 Commits

Author SHA1 Message Date
Ivan Carnimeo d5b8012f53 Wrapper init_us_2 now receives vkb (on CPU) 2021-08-18 17:35:55 +02:00
giannozz 88666e647b Merge branch 'temp_rmm' into 'develop' 
Adding RMM-DIIS iterative diagonalization

See merge request QEF/q-e!1498
 2021-08-14 06:10:15 +00:00
giannozz 541dc80ddc Merge branch 'md' into 'develop' 
Lorenzo's patch for MD initialization + fix for bug introduced yesterday

See merge request QEF/q-e!1529
 2021-08-13 13:56:16 +00:00
Paolo Giannozzi d76276151c Cleanup of error codes in xmltools 
NOTICE: if a tag is not found, ierr=1 is returned (and no longer ierr=-1)
 2021-08-13 14:54:54 +02:00
Paolo Giannozzi e863308b10 Unexpected side effect of last commit 2021-08-13 08:11:22 +02:00
Pietro Delugas 9991f087ad [skip-CI] removing unintended change to test_suite/ENVINRONMENT 2021-08-12 22:03:49 +02:00
Pietro Delugas 1068d3a7b6 removal of calls to zdotc for KS_SOLVERS/RMM 2021-08-12 21:46:01 +02:00
Pietro Delugas 7bb02063e3 increasing the threshold for rmm tests 
conv_thr for rmm tests in pw_scf increased from 1.d-15 to 1.d-12
	modified:   pw_scf/scf-rmm-gamma.in
	modified:   pw_scf/scf-rmm-k.in
	modified:   pw_scf/scf-rmm-paro-gamma.in
	modified:   pw_scf/scf-rmm-paro-k.in
 2021-08-12 20:57:10 +02:00
Pietro Delugas 9348472d7f adding documentation of RMM input variables 2021-08-12 20:08:35 +02:00
Pietro Delugas d039f94934 adding tests for rmm diagonalization in pw_scf 
adding test for noncolin with rmm diagonalization
 2021-08-12 20:08:35 +02:00
Pietro Delugas 2345a7fa99 fixing selection of rmm diagonalization mode 2021-08-12 20:08:35 +02:00
Pietro Delugas 3c1b5dae41 fixing compilation after alignement 2021-08-12 20:08:35 +02:00
Pietro Delugas 37a135b31d upgrading CMakeLists files for RMM-DIIS 2021-08-12 20:08:34 +02:00
Pietro Delugas b102d55c8f adding a missing attributes(device) statement in gram_schmidt_k_gpu 2021-08-12 20:08:34 +02:00
Pietro Delugas f43758f40a few corrections to c_bands 2021-08-12 20:08:34 +02:00
Pietro Delugas 615f5d9164 Applying Andrea Ferretti patch 2021-08-12 20:08:34 +02:00
Elena De Paoli eca52cd83b Add paro_gpu prediagonalization in RMM loop 2021-08-12 20:08:34 +02:00
Elena De Paoli 6ab17ae76a Add prediagonalization with paro in c_bands 2021-08-12 20:08:34 +02:00
Elena De Paoli 738a8dfd68 completed porting on gpu of c_bands 2021-08-12 20:08:34 +02:00
Elena De Paoli 9a89785edb Add final version of gram_schimdt_gamma_gpu 2021-08-12 20:08:34 +02:00
Ivan Carnimeo 860447ff0b allocations organized with IF(.not.use_gpu) 2021-08-12 20:08:34 +02:00
Ivan Carnimeo 23ecd1c407 psi_d, hpsi_d, spsi_d passed directly to gram_schmidt_k_gpu 2021-08-12 20:08:34 +02:00
Ivan Carnimeo e48ade51c3 still on gram_schmidt_k_gpu 2021-08-12 20:08:33 +02:00
Ivan Carnimeo aaf469ae5b some more on gram_schmidt_k_gpu 2021-08-12 20:08:33 +02:00
Elena De Paoli 19e1d4a355 add gram_schimdt_gamma_gpu in c_bands 2021-08-12 20:08:33 +02:00
Elena De Paoli c29cc3679f add on gpu gram_schmidt_gamma_diag subroutine 2021-08-12 20:08:33 +02:00
Elena De Paoli 5534a59a73 modify c_bands to match rrmmdiag_gpu 2021-08-12 20:08:33 +02:00
Elena De Paoli 48e0b198f8 Add completed gpu version of rrmmdiag 2021-08-12 20:08:33 +02:00
Elena De Paoli 8412a8f806 add line_search on gpu in rrmmdiag 2021-08-12 20:08:33 +02:00
Elena De Paoli 1b9d5907d8 correct makefile 2021-08-12 20:08:33 +02:00
Ivan Carnimeo 51bd279882 utils_xpu removed from Makefile 2021-08-12 20:08:33 +02:00
Ivan Carnimeo 21cb5f2171 some more on GPU 2021-08-12 20:08:33 +02:00
Ivan Carnimeo 78905b3258 start merging gamma (by Elena DP) with k 2021-08-12 20:08:32 +02:00
Ivan Carnimeo 996a7c4393 some more on gram_schmidt_k_gpu 2021-08-12 20:08:32 +02:00
Ivan Carnimeo a542953622 a little bit of gram_schmidt_k_gpu 2021-08-12 20:08:32 +02:00
Ivan Carnimeo f58ab21137 gram_schmidt_k_gpu introduced 
(PW/src/gram_schmidt.f90 could be eventually removed)
 2021-08-12 20:08:32 +02:00
Ivan Carnimeo d7a311854e using_* fixed in c_bands, duplicates (e.g. psi/psi_d) removed in crmmdiagg_gpu 
TODO: gram_schmidt
 2021-08-12 20:08:32 +02:00
Ivan Carnimeo 4bb55aa60d Fully on gpu (some refinement needed) 2021-08-12 20:08:32 +02:00
Ivan Carnimeo 9468105f90 line_search_gpu done 2021-08-12 20:08:32 +02:00
Ivan Carnimeo 076bb84153 line_search almost finished 2021-08-12 20:08:32 +02:00
Ivan Carnimeo a80777e655 diag_diis stays on CPU 2021-08-12 20:08:32 +02:00
Ivan Carnimeo 4969d60af5 do_diis_gpu done 2021-08-12 20:08:31 +02:00
Elena De Paoli cfe4b677f3 First step in gpu porting of RMM_DIIS. 
Add the gpu files: rotate_xpsi_gpu.f90 in PW/src; rotate_xpsi_gamma_gpu.f90 and rotate_xpsi_k_gpu.f90 in KS_Solvers/RMM. Modify the correspondet makefiles.

Add gpu implementation of rotate_xpsi

Correct c_bands for gpu versione
 2021-08-12 20:08:31 +02:00
Elena De Paoli 57760bec90 Adding RMM-DIIS cpu version 2021-08-12 20:08:31 +02:00
Paolo Giannozzi 86d9a778f9 Lorenzo's patch for MD initialization 2021-08-12 17:20:46 +02:00
giannozz 2b5bc6f3ae Merge branch 'pp_gipaw_problem' into 'develop' 
Yet another PP reading problem + DFT-D3 MPI bug

See merge request QEF/q-e!1528
 2021-08-12 11:20:43 +00:00
Paolo Giannozzi d413fa2451 DFT-D3 MPI bug 
DFT-D3 with dftd3_version=4 or 6 could produce NaN's in parallel runs, due to
missing zero initialization of some work arrays. Small documentation updates.
 2021-08-12 11:26:38 +02:00
giannozz 8427a1fef3 Merge branch 'cmake-external' into 'develop' 
[CMake] enable <PACKAGE>_ROOT for using pre-installed external packages

See merge request QEF/q-e!1527
 2021-08-12 06:22:32 +00:00
giannozz 891b2a3cba Merge branch 'open_grid_109' into 'develop' 
Add an input keyword `overwrite_prefix` for open_grid

See merge request QEF/q-e!1526
 2021-08-12 06:20:45 +00:00
giannozz c61864485a Merge branch 'develop' into 'develop' 
Removed INTERNAL_ONLY flags, Added articles to cite for new functions in pw2bgw

See merge request QEF/q-e!1525
 2021-08-12 06:20:29 +00:00