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176 Commits

Author SHA1 Message Date
Paolo Giannozzi 6ebf8879b1 GPU Davidson code breaks some old compilers that would otherwise work 2021-04-23 20:34:05 +02:00
Daniele Cesarini 042a8ca1a0 CMake fixes for shared lib builds and added a CI build for NVHPC 2021-04-06 19:07:49 +00:00
Paolo Giannozzi b080c148a2 Forgotten reference to removed make.gpu file, causing pipeline failure 2021-01-29 20:43:05 +00:00
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
Daniele Cesarini d462b73a6a Fixed cmake files for cpu-gpu merge 2021-01-23 12:42:52 +01:00
Pietro Bonfa 0c285826d2 Merge branch 'develop' into syncqe8 2021-01-21 19:27:49 +01:00
Pietro d1ec367d9d Aligned gpu-develop branch with develop from QEF/q-e. 2021-01-19 22:16:25 +00:00
Daniele Cesarini 586f66aadf Introduce CUDA support in CMake with some refactoring. 2021-01-18 14:50:50 +00:00
Paolo Giannozzi f98e38a0c2 Removed unused references to zdotc 2020-12-22 12:11:00 +00:00
Pietro Bonfa 7b88b45d94 Replaced a couple of copies with devxlib API 2020-12-20 14:13:22 +01:00
Pietro Bonfa d66616e746 Cleaned build system and dependencies 2020-12-14 11:13:08 +01:00
Pietro Bonfa 6058a2f5f7 Merge branch 'gpu-develop' into paro_gpu 2020-12-10 17:27:12 +01:00
Pietro Bonfa 9529540d8d Merge branch 'develop' into syncqe5 2020-11-24 13:44:01 +01:00
Daniele Cesarini b2a4a6b89f Fixed shared library compilation 2020-11-23 12:16:32 +01:00
Pietro Bonfa 8e13a4b5c2 Always use devxlib now that we have it 2020-10-22 16:51:13 +02:00
Pietro Bonfa a53816c4de Now QE and QEGPU have the same makefiles! No more conflicts, yuppie! 2020-10-19 16:00:37 +02:00
Ivan Carnimeo 3fc412c84f more line truncation errors corrected 2020-10-06 13:45:25 +02:00
Ivan Carnimeo 254284a37e line truncation errors corrected 2020-10-06 13:45:25 +02:00
Ivan Carnimeo 5662ba67e4 cleanup 2020-10-06 13:45:24 +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
Pietro Bonfa 1a4df64ffe Merge branch 'develop' into syncqe 2020-10-04 16:33:16 +02:00
Federico Ficarelli 921853902e Update build system to latest changes from upstream 2020-09-29 18:11:33 +02:00
Daniele Cesarini 2643568f60 Added cmake for scalapack 2020-09-29 18:11:32 +02:00
Daniele Cesarini e736e1c01c Fixed missing dependencies to OpenMP 2020-09-29 18:11:32 +02:00
Daniele Cesarini fc09ef40e4 Removed cmake function preprocessing and replaced with _qe_add_global_target 2020-09-29 18:11:32 +02:00
Daniele Cesarini 90840d6caf Fix preprocessor flags for Fortran files 2020-09-29 18:11:32 +02:00