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32 Commits

Author SHA1 Message Date
Paolo Giannozzi 1aa58fe0e8 Some zdotc removal - PLEASE CHECK 2021-07-19 16:38:09 +02:00
Paolo Giannozzi 1022784731 Misspells 2021-06-15 19:33:35 +02:00
Paolo Giannozzi 771b7da9f1 Cleanup of installation scripts and Makefiles 2021-01-29 15:59:09 +00:00
Paolo Giannozzi 229be57edb Script for dependencies and make.depend updated 2021-01-23 22:32:58 +01:00
Pietro d1ec367d9d Aligned gpu-develop branch with develop from QEF/q-e. 2021-01-19 22:16:25 +00:00
Pietro Bonfa d66616e746 Cleaned build system and dependencies 2020-12-14 11:13:08 +01:00
Ivan Carnimeo 254284a37e line truncation errors corrected 2020-10-06 13:45:25 +02:00
Ivan Carnimeo 2ca7147ac0 Threshold for nscf set no lower than 1E-13 in setup.f90 
...plus other minor fixes
 2020-10-06 13:45:24 +02:00
Ivan Carnimeo 8928d0f195 Test small2, nscf, conv_thr=1E-12 crashes when rotate_HSpsi_k_gpu is used as implemented so far. 
In this commit rotate_HSpsi_k_gpu is skipped, rotate_HSpsi_k is used and the test works.
In c_bands there is also a commented line where ethr is forced greater than 1.D-13, similarly to the scf case (see electrons.f90).
 2020-10-06 13:45:24 +02:00
Ivan Carnimeo 5d644ec0c9 other minor changes 2020-10-06 13:45:24 +02:00
Ivan Carnimeo df92fa13ac minor fixes 2020-10-06 13:45:24 +02:00
Ivan Carnimeo 48207bc6cf fix: remove eigenvalues on cpu 2020-10-06 13:45:24 +02:00
Ivan Carnimeo 9923cd2f41 minor fixes 2020-10-06 13:45:24 +02:00
Ivan Carnimeo 2a317e1cec ParO fully implemented for K-POINTS 2020-10-06 13:45:24 +02:00
Ivan Carnimeo e51934525e bpcg_k_gpu done (needs some refinements) 2020-10-06 13:45:23 +02:00
Ivan Carnimeo 96d6fa496f some refinements to rotate_HSpsi_k_gpu.f90 2020-10-06 13:45:23 +02:00
Ivan Carnimeo fe0f307ccb rotate_HSpsi_k_gpu.f90 almost done (works but needs some refinements) 2020-10-06 13:45:23 +02:00
Ivan Carnimeo 637aa4c8b3 paro_k_new_gpu.f90 created 
TODO: rotate_HSpsi_k and bpcg_k
 2020-10-06 13:45:23 +02:00
Ivan Carnimeo 89dd2b8140 Paro fully implemented for Gamma and __MPI = false 
TODO:
     1) __MPI = true (Scalapack + GPU needed)
     2) K points (work in progress)
 2020-10-06 13:45:23 +02:00
Ivan Carnimeo 029b4a401c Gamma case almost finished. 
TODO:
  fix c_band call to paro_gamma_new_gpu
 2020-10-06 13:45:23 +02:00
Ivan Carnimeo 35d591253a bpcg 100% -- some cleanup still needed 2020-10-06 13:45:23 +02:00
Ivan Carnimeo 5ebcd59f6f 77% bpcg 2020-10-06 13:45:22 +02:00
Ivan Carnimeo 48be64f469 some more on bpcg_gamma 2020-10-06 13:41:48 +02:00
Ivan Carnimeo 18b816dc08 some work on bpcg and rotate_Hpsi 2020-10-06 13:41:47 +02:00
Ivan Carnimeo 84a6644246 some cleanup 2020-10-06 13:41:47 +02:00
Ivan Carnimeo aa96512c87 unused host variables removed from rotate_HSpsi_gamma_gpu 2020-10-06 13:41:47 +02:00
Ivan Carnimeo 191542dadc rotate_HSpsi_gamma_gpu done 
TO DO:  protate_HSpsi_gamma_gpu
 2020-10-06 13:41:47 +02:00
Ivan Carnimeo 0f2e27c66e rotate_HSpsi_gamma and bpcg_gamma needed 2020-10-06 13:41:47 +02:00
Ivan Carnimeo 37514ecfd7 minor changes 2020-10-06 13:41:47 +02:00
Ivan Carnimeo ea178f9401 some work done 2020-10-06 13:41:47 +02:00
Ivan Carnimeo e40913b2da paro_gamma_new_gpu added and Makefiles updated 2020-10-06 13:41:46 +02:00
Stefano de Gironcoli 88c1164d06 changes needed to update KS_Solver 
-splitting rotate_wfc_* and adding rotate_Hpsi_* into a DENSE diagonalization dir
-removing  cg_param, david_param, ... in favour of util_param
-implementation of ParO
-update of PW, UtilXlib, FFTXlib and install  needed for compatibility
 2020-02-17 12:19:53 +01:00