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253 Commits

Author SHA1 Message Date
Pietro Delugas df682b3e24 Merge branch 'ks_acc' into 'develop' 
Davidson ported with OpenACC, CPU and GPU versions merged into one

See merge request QEF/q-e!1826
 2022-06-20 07:41:25 +00:00
Ivan Carnimeo 6d6387950c Clean up 2022-06-13 18:40:31 +02:00
Pietro Delugas 5c1e65933e Merge remote-tracking branch 'official_qe/develop' into rism-devel 2022-05-25 16:03:00 +02:00
Ivan Carnimeo d5a343bf1c Some unnecessary precaution (with a bad impact on performance) removed 2022-05-09 18:40:32 +02:00
Ivan Carnimeo 0546abf585 Fix cmake compilation 2022-05-06 15:11:58 +02:00
Ivan Carnimeo b35c39b070 Some cleanup 2022-05-06 11:18:58 +02:00
Ivan Carnimeo 687c65d612 Protect the CPU case for non-contiguos mp_sum to avoid RAM waste 2022-05-06 08:11:35 +02:00
Ivan Carnimeo 31d427bb87 This might be a compact way to perform mp_sum 
passing non-contiguous device arrays
 2022-05-05 15:38:57 +02:00
Ivan Carnimeo 5fd801fe03 regterg to OpenACC (11): 
- pinned_buffer not necessary here
 2022-05-05 12:15:38 +02:00
Ivan Carnimeo 3522ea3cd2 regterg to OpenACC (10): 
- regterg_gpu bypassed, regterg now used for both CPU and GPU execution
 2022-05-02 17:16:39 +02:00
Ivan Carnimeo 0db163b694 regterg to OpenACC (9): 
- KScudaDGER removed, MYDGER (UtilXlib) used instead
 2022-05-02 16:35:12 +02:00
Ivan Carnimeo f5bbc9d45d regterg to OpenACC (8): 
- MYDDOT_VECTOR_GPU used for dot product (cfr cegterg)
 2022-05-02 16:25:47 +02:00
Ivan Carnimeo 5520356462 regterg to OpenACC (7): 
- CUDA Fortran (USE cudafor) removed
	- cublasDgemm --> DGEMM
 2022-05-02 15:53:24 +02:00
Ivan Carnimeo 7913cc4d32 regterg to OpenACC (6): 
- reorder_evals_revecs removed
 2022-05-02 15:44:56 +02:00
Ivan Carnimeo 318f4ebcdb regterg to OpenACC (5): 
- e_host, ew_host removed
 2022-05-02 12:55:39 +02:00
Ivan Carnimeo 7d7d34a667 regterg to OpenACC (4): 
- hr_d, sr_d, vr_d, ew_d --> hr, sr, vr, ew (done)
 2022-05-02 12:49:15 +02:00
Ivan Carnimeo b69e192bf7 regterg to OpenACC (3): 
- hr_d, sr_d, vr_d, ew_d --> hr, sr, vr, ew (to be finished)
 2022-05-02 11:11:42 +02:00
Ivan Carnimeo 69f6cf85c9 regterg to OpenACC (2): 
- some cleanup
 2022-04-29 10:21:02 +02:00
Ivan Carnimeo b6d60091b4 regterg to OpenACC (1): 
- psi_d, hpsi_d, spsi_d --> psi, hpsi, spsi (OpenACC)
	- pinned_buffer added for non-contiguous mp_sum (cfr cegterg)
 2022-04-29 10:12:57 +02:00
Ivan Carnimeo bbc6627aa2 cegterg to OpenACC (13): 
- some cleanup
 2022-04-29 08:07:31 +02:00
Ivan Carnimeo ef9f59d4d0 cegterg to OpenACC (12): 
- small fixes for CPU version (this fixes the WARNING at commit (11))
 2022-04-28 21:45:21 +02:00
Ivan Carnimeo 9d9b0b9acb cegterg to OpenACC (11): 
- cegterg_gpu merged with cegterg
	- cegterg_gpu bypassed, only cegterg is used for both CPU and GPU
WARNING: this commit has been tested only on GPU and needs to be tested also on CPU
 2022-04-28 21:16:48 +02:00
Ivan Carnimeo b40b5c3d89 cegterg to OpenACC (10): 
- e_host, ew_host removed
	- WHERE/ELSEWHERE changed to a simple loop with OpenACC
 2022-04-28 15:57:30 +02:00
Ivan Carnimeo ff4c3a70c7 cegterg to OpenACC (9): 
- some cleanup
 2022-04-27 18:12:49 +02:00
Ivan Carnimeo da21542acc cegterg to OpenACC (8): 
- cudafor removed (evc_d, e_d --> deviceptr)
 2022-04-27 18:05:53 +02:00
Ivan Carnimeo 61163cfa42 cegterg to OpenACC (7): 
- reorder_evals_cevecs removed
 2022-04-27 16:29:58 +02:00
Ivan Carnimeo 4bdcca1f20 cegterg to OpenACC (6): 
- reorder_evals_cevecs skipped and the OpenACC-ized CPU code is used instead
	- reorder_evals_cevecs to OpenACC (reorder_evals_cevecs could be removed,
		I leave it in this commit only to save the OpenACC version,
		in case any bugs come out in the future)
 2022-04-27 16:18:33 +02:00
Ivan Carnimeo ccd60211cd cegterg to OpenACC (5): 
- variables with local scope declared as device_resident
 2022-04-27 14:34:38 +02:00
Ivan Carnimeo d2aa90b8c2 cegterg to OpenACC (4): 
some cleanup
 2022-04-22 18:01:59 +02:00
Ivan Carnimeo 32bc9d529c cegterg to OpenACC (3): 
ew_d --> ew
 2022-04-22 17:51:17 +02:00
Ivan Carnimeo fedbe658b6 cegterg to OpenACC (2): 
hc_d, sc_d, vc_d --> hc, sc, vc
 2022-04-22 17:36:38 +02:00
Ivan Carnimeo d684c50deb cegterg to OpenACC (1): 
psi_d, hpsi_d, spsi_d --> psi, hpsi, spsi
	MYDDOT (host) --> MYDDOT_VECTOR_GPU (device)
 2022-04-22 16:24:59 +02:00
Ye Luo 18a0fd5843 Remove obsolete ELPA include. 2022-01-18 00:06:20 -06:00
Minoru Otani ac536f1dd1 fix old RMM file path 2021-12-29 16:08:39 +09:00
Satomichi Nishihara 82d04cc156 fix Makefile 2021-12-29 16:07:11 +09:00
Satomichi Nishihara 0d7d749371 merge RISM-code 2021-12-29 16:07:10 +09:00
Paolo Giannozzi 5d74f827c4 Remove make.depend files from git 2021-10-24 21:29:29 +02:00
Pietro Delugas 6179ad15a7 fixing one more failing case for blocked Gram-Schmidt gpu version 2021-10-20 12:10:36 +02:00
Pietro Delugas 3b65738662 fixing one more bound issue in blocked Gram-Schmidt for GPUs 2021-10-18 10:13:33 +02:00
Pietro Delugas 082dab30fb fix_issue_in_rmm_diagonalization 2021-10-15 18:39:10 +02:00
Pietro Delugas 152a6816a5 fixing gpu case 2021-09-26 22:21:52 +02:00
Pietro Delugas 2af7d4fa07 moving gram schmidt and rotate routined to dense 
* complete the move of various files from in KS_Solvers/DENSE
* define an interface for rotate routines and an header file
* still to do unify the many rotate routines in the KS_Solvers/DENSE
 2021-09-26 20:07:50 +02:00
Elena De Paoli 38b47df02f Move rotate_xpsi and rotate_xpsi from PW/src into KS_Solver/DENSE 2021-09-23 16:53:13 +02:00
Elena De Paoli e17fb5521f "Tested version of gran_schimdt gamma and kappa gpu" 
fixing dependencies in CMakeLists.txt in KS_SOLVERS
 2021-09-23 08:58:23 +02:00
Elena De Paoli 2274183be9 Add gram_schimdt gpu with devxlib 2021-09-22 23:53:13 +02:00
Pietro Delugas 1068d3a7b6 removal of calls to zdotc for KS_SOLVERS/RMM 2021-08-12 21:46:01 +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 615f5d9164 Applying Andrea Ferretti patch 2021-08-12 20:08:34 +02:00