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24187 Commits

Author SHA1 Message Date
Pietro Davide Delugas 7f9a7642ea fix: defines few internal parameters compatibility with older libxc versions 
we still need to protect not implemented dft short term names
 2024-08-07 16:56:09 +02:00
giannozz 9f86babdc3 Merge branch 'dumb-mistake' into 'develop' 
Dumb mistake in last commit

See merge request QEF/q-e!2403
 2024-07-24 10:02:05 +00:00
Paolo Giannozzi 55bcbd59df Dumb mistake in last commit 2024-07-24 11:58:50 +02:00
giannozz f6e71a6a0c Merge branch 'vloc_psi_gpu_merge' into 'develop' 
Vloc_psi_gpu

See merge request QEF/q-e!2399
 2024-07-23 09:16:48 +00:00
Paolo Giannozzi 03462f453b Case many_fft=1 (not used on GPUs) was not correct 2024-07-22 15:30:05 +02:00
Paolo Giannozzi 8fef512db5 Small changes: 
- in sum_band, rename get_rho_gpu => get_rho_k
- in vloc_psi_gpu, use "acc declare device_resident"
 2024-07-22 11:41:25 +02:00
Ye Luo 21f3184dcc Merge branch 'fix-xclib-dependency' into 'develop' 
Make qe_xclib PUBLIC dependency on qe_mpi_fortran.

Closes #707

See merge request QEF/q-e!2398
 2024-07-22 03:11:35 +00:00
Ye Luo 8cac5f94ee Make qe_xclib PUBLIC dependency on qe_mpi_fortran. 
The xclib_utils_and_para module potentially exposes the mpi module if in use.
 2024-07-21 21:58:24 -05:00
Ye Luo 3ad8b6a11d Merge branch 'fix-c-targets' into 'develop' 
Fix CMake nonexistent include directory warning

See merge request QEF/q-e!2397
 2024-07-21 22:26:35 +00:00
Ye Luo be85c333cb Fix CMake C-language targets. 2024-07-21 17:02:23 -05:00
Paolo Giannozzi 1d48886730 Minor cleanup 2024-07-20 10:54:21 +02:00
Paolo Giannozzi cef4a0ba5f More cleanup, useless allocations removed 2024-07-20 10:29:44 +02:00
Paolo Giannozzi 8665c627c5 Large array allocation removed 2024-07-20 09:29:46 +02:00
Paolo Giannozzi 3dc27ea352 Cleanup: no more device variables 2024-07-18 21:46:04 +02:00
Ivan Carnimeo 255a03fc2c Merge branch 'cg_tests' into 'develop' 
Add tests for CG at Gamma

See merge request QEF/q-e!2395
 2024-07-17 16:22:26 +00:00
Ivan Carnimeo 99dbd0dda2 Add tests for CG at Gamma 2024-07-17 17:57:17 +02:00
giannozz f22bd7b35d Merge branch 'vloc_clean' into 'develop' 
More Vloc*psi cleanup

See merge request QEF/q-e!2394
 2024-07-17 11:49:59 +00:00
giannozz 4a16aa872b Merge branch 'requests' into 'develop' 
Prevent code stop when an input line containing only spaces or tabs is present

See merge request QEF/q-e!2393
 2024-07-17 11:49:42 +00:00
Paolo Giannozzi a0e4e32dee Removed a few vrs_d and scf_mod_gpu leftover 2024-07-17 10:41:11 +02:00
Paolo Giannozzi 457c7d55ef More Vloc*psi cleanup 
Variable "vrs" used in the Hamiltonian is now an ACC variable, replaces vrs_d.
vrs is copied to device in set_vrs. Obsolete using_vrs* machinery deleted.
 2024-07-17 10:04:16 +02:00
Paolo Giannozzi 7bdae85022 Some vloc_psi cleanup 2024-07-16 08:28:13 +02:00
Lorenzo Paulatto (naquite) 831bac1c18 forgot one & 2024-07-15 11:55:08 +02:00
Lorenzo Paulatto (naquite) e3033e2dba removed spurious modification 2024-07-15 11:54:26 +02:00
Lorenzo Paulatto (naquite) 1879f18993 Prevent code stop when an input line containing only spaces or tabs is present in the "cards" section of input 2024-07-15 11:52:53 +02:00
giannozz bd164a68a5 Merge branch 'metaGGA_on_GPU' into 'develop' 
Meta-GGA case in sum_band brought to GPU, plus some cleanup.

See merge request QEF/q-e!2392
 2024-07-13 17:03:08 +00:00
Paolo Giannozzi 5d61187d27 Meta-GGA case in sum_band brought to GPU, plus some cleanup. 
Still too many diffferences between noncolinear, metaGGA, gamma and k cases
 2024-07-12 11:28:17 +02:00
giannozz ce98bc968f Merge branch 'sum_band_tg' into 'develop' 
More sum_band cleanup

See merge request QEF/q-e!2391
 2024-07-10 19:50:33 +00:00
Paolo Giannozzi 24c7d7d7c7 Calculation of becsum moved to compute_becsum for increased (IMHO) readability 2024-07-10 21:15:56 +02:00
Paolo Giannozzi 73c5cc1606 becsum cleanup, better comments 2024-07-10 17:47:38 +02:00
Paolo Giannozzi 1d066441d8 In charge density calculation, separate task-group code (to be deleted sooner 
or later) from the rest. Makes the code much more readable. Misc cleanup.
 2024-07-10 14:30:01 +02:00
giannozz 4417811b84 Merge branch 'sum_band_again' into 'develop' 
In some cases dynmat.x must be run with mpirun or similar

See merge request QEF/q-e!2390
 2024-07-07 17:57:59 +00:00
Paolo Giannozzi bb1e876b9b In some cases dynmat.x must be run with mpirun or similar 2024-07-07 19:56:31 +02:00
giannozz 8ffdbcf236 Merge branch 'sum_band_again' into 'develop' 
Another sum_band problem on GPU

See merge request QEF/q-e!2389
 2024-07-06 18:30:21 +00:00
Paolo Giannozzi 8aa6b79968 Another sum_band problem on GPU 
With nvfortran v.21.7 (used by buildbot) one must declare BOTH a component of
a structure AND the structure itself as ACC variables (not needed with v.22.7)
 2024-07-06 10:35:37 +02:00
giannozz d279a27e09 Merge branch 'sum_band_merge' into 'develop' 
Cleanup

See merge request QEF/q-e!2388
 2024-07-05 07:41:45 +00:00
Paolo Giannozzi d0c4028987 Oops, too_many_ffts for CPU case 2024-07-05 09:18:13 +02:00
Paolo Giannozzi 2a504028ae rhoaux not needed, can directly use rho%of_r 2024-07-04 14:48:03 +02:00
Paolo Giannozzi 980829dbff Cleanup: 
1. *_clock_gpu => *_clock
2. dmft case for GPU (tentative)
3. useless preprocessing removed
 2024-07-04 13:57:31 +02:00
giannozz e8d27267ab Merge branch 'sum_band_merge' into 'develop' 
sum_band_gpu and sum_band merged

See merge request QEF/q-e!2386
 2024-07-04 07:50:17 +00:00
Pietro Delugas 49f0563cb7 Merge branch 'fix-compute-nldyn' into 'develop' 
fix issue in compute nldyn for ph calculation with H.pz-vbc.UPF

Closes #703

See merge request QEF/q-e!2387
 2024-07-04 07:21:16 +00:00
Pietro Delugas 8612c6904b update release notes 2024-07-03 17:37:34 +02:00
Pietro Delugas 29d86b1bef adding test for methane normal modes using local only H VBC pseudo 
improve robustness of ph_1d test
 2024-07-03 17:37:16 +02:00
Pietro Delugas afd3234464 fix issue in compute nldyn for ph calculation with H.pz-vbc.UPF 2024-07-03 10:39:15 +02:00
Paolo Giannozzi 113c63ff29 sum_band_gpu and sum_band merged 2024-07-02 16:35:56 +02:00
giannozz 1d5e244c5f Merge branch 'develop' into 'develop' 
More merging of sum_band*f90

See merge request QEF/q-e!2385
 2024-07-01 09:15:13 +00:00
Paolo Giannozzi 414fc712d8 More merging of sum_band*f90 
Explicit calls to CUDABlas hidden into interfaces routines
Polaron+SIC stuff should work on GPU as well
 2024-07-01 11:08:53 +02:00
giannozz ecf85abd64 Merge branch 'sum_band_merge1' into 'develop' 
Step 1 towards sum_band merge

See merge request QEF/q-e!2384
 2024-06-27 20:17:16 +00:00
Paolo Giannozzi 28df2d7561 Unitialized variable 
Contrary to expectations, the debug compiler options setting uninitialized
variables to NaN never caught uninitialized variable "etxcc" !
 2024-06-27 18:00:28 +02:00
Paolo Giannozzi 6adb24e776 Step 1 towards sum_band merge 2024-06-27 16:45:42 +02:00
Pietro Delugas 3126540e10 Merge branch 'hide_mpi_apis' into 'develop' 
avoid exposure of parallel_include in mp module in Utilxlib

See merge request QEF/q-e!2383
 2024-06-27 09:54:32 +00:00