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124 Commits

Author SHA1 Message Date
Paolo Giannozzi 9ea6196fc6 I think that ESSL (not LINUX_ESSL) is definitely obsolete 2020-10-28 16:45:44 +00:00
Pietro afe89dfbc6 Using new devxlib global buffers in LAXlib. A comments describes the compiler flag that disentangles the two libraries. 2020-10-17 14:17:34 +00:00
Ye Luo ccb30bc8db Fix unit tests. 2020-09-30 23:14:23 -05:00
Ye Luo 8d7b692508 Move executables and static archives to bin lib 2020-09-30 13:42:46 -05:00
Federico Ficarelli 3f19b51570 Re-enable build of LAX test 2020-09-29 18:11:33 +02:00
Federico Ficarelli a766ac0a6c Temporarily disable build of broken LAXlib/test.f90 
This test driver is currently broken due to changes made
to laxlib_diagonalize. Needs to be fixed.
 2020-09-29 18:11:33 +02:00
Federico Ficarelli 4853fe5cd4 Add qe helper to preprocess explicitly fortran sources 2020-09-29 18:11:33 +02:00
Federico Ficarelli d3d170d838 Add global defs to LAX fortran preprocessed headers 2020-09-29 18:11:33 +02:00
Federico Ficarelli 921853902e Update build system to latest changes from upstream 2020-09-29 18:11:33 +02:00
Daniele Cesarini 2940caddd6 Dependencies to compile QE in shared libraries 2020-09-29 18:11:33 +02:00
Daniele Cesarini c6977f8de9 Added ELPA to cmake toolchain 2020-09-29 18:11:32 +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
Daniele Cesarini 9246f191ac Restricted dependency visibility for cmake targets 2020-09-29 18:11:31 +02:00
Federico Ficarelli 2adf2e3f44 Make qe_install_targets variadic 2020-09-29 18:11:30 +02:00
Federico Ficarelli eae3181733 Streamline targets naming 2020-09-29 18:11:30 +02:00
Federico Ficarelli efbb7086ee Update QE::LAXlib target sources 
Since some QE::LAXlib source files have been moved/deleted,
update it according to the latest changes.
 2020-09-29 18:11:30 +02:00
Federico Ficarelli c713248d91 Make qe_add_library work with interface targets 2020-09-29 18:11:30 +02:00
Federico Ficarelli b4eb2fd490 Remove useless features target 2020-09-29 18:11:30 +02:00
Federico Ficarelli ba61edaebb Fix component names case 2020-09-29 18:11:30 +02:00
Federico Ficarelli 4593deec27 Add support for targets installation 2020-09-29 18:11:30 +02:00
Federico Ficarelli e03111dca6 Add unit tests support 2020-09-29 18:11:29 +02:00
Federico Ficarelli 9f58ebece4 Add CMake support for LAXLib 2020-09-29 18:11:29 +02:00
Federico Ficarelli ce7c15c3b0 Make qe_install_targets variadic 2020-09-29 18:11:29 +02:00
Federico Ficarelli 76fc3030ce Streamline targets naming 2020-09-29 18:11:29 +02:00
Federico Ficarelli f578771832 Update QE::LAXlib target sources 
Since some QE::LAXlib source files have been moved/deleted,
update it according to the latest changes.
 2020-09-29 18:11:28 +02:00
Federico Ficarelli 241ad122e0 Make qe_add_library work with interface targets 2020-09-29 18:11:28 +02:00
Federico Ficarelli bf4c480389 Remove useless features target 2020-09-29 18:11:28 +02:00
Federico Ficarelli f01e1e21b0 Fix component names case 2020-09-29 18:11:28 +02:00
Federico Ficarelli 282558e285 Add support for targets installation 2020-09-29 18:11:28 +02:00
Federico Ficarelli d8ba2825a3 Add unit tests support 2020-09-29 18:11:28 +02:00
Federico Ficarelli e0673accd6 Add CMake support for LAXLib 2020-09-29 18:11:28 +02:00
Federico Ficarelli 3798ea574f Ensure compile time constant definition 2020-09-29 18:11:28 +02:00
Pietro Bonfa eee38dac79 When compiling with GPU acceleration, make serial diagonalization always the default. 2020-09-09 10:16:55 +02:00
Pietro Bonfa c7f5a80894 Always check GPU allocations to avoid misleading error messages in accelerated subroutines 2020-08-03 13:21:30 +02:00
Paolo Giannozzi f8c6b655d8 Duplicated SAVE 2020-04-29 08:45:15 +02:00
Pietro Bonfa 46d2a63bb9 Fixed and increased error reporting in LAXlib 2020-04-28 12:24:06 +02:00
Pietro Bonfa c735d989ef Implementation of serial eigensolver with CU_BLAS, from C. Cavazzoni 2020-04-22 13:15:41 +02:00
Pietro Bonfa f451772e75 Fix GPU compilation with __USE_CUSOLVER 2020-04-11 11:27:54 +02:00
Paolo Giannozzi 439e62af37 Complex BLAS functions ZLADIV and ZDOTC in pzhptrd replaced (by a simple 
division the former, by dot_product the latter). Fixes issue #165 and likely
other obscure segfaults in some machines (notably, Macintosh but not only).
In general, all ZDOTC should be replaced either by DDOT when possible, or
by dot_product otherwise. There are many left in linear-response codes. This
one was likely the last instance in PP (via projwfc.x that does not actually
need to use pzhptrd, but it still does)
 2020-04-08 16:21:44 +02:00
Pietro Bonfa ce9a2e9552 Updated LAXlib timers 2020-03-28 12:08:39 +01:00
carcava f514bf7def bug fix in GPU LA driver, for spin polarized simulations 2020-03-06 19:28:44 +01:00
giannozz bcb35c86b9 Merge branch 'scalapack' into 'develop' 
Default ndiag/northo

See merge request QEF/q-e!818
 2020-03-06 12:43:19 +00:00
Fabio Affinito 56181b3a60 fix to adapt test.f90 to the new laxlib apis 2020-03-06 11:21:55 +01:00
giannozz 72f2cb7952 This small change in the default number of processors for linear algebra 
(use all, not half) was present in v.6.5 but it has disappeared since.
If there are good reasons not to revert to 6.5 behavior, please close it
 2020-03-04 17:01:15 +01:00
Thomas Zeiser 918a61c276 Updated ELPA API to support ELPA 2017-2019 
based on issue #144 and the commit
  From: Ifeanyi <ifeanyi@nb-20-96.ictp.it>
  Date: Fri, 29 Nov 2019 10:48:42 +0100
  Subject: [PATCH] Updated ELPA API
  fcfd0874c5

with one change in PW/src/setup.f90 removed which has already been
applied by 61c416dc43
 2020-02-28 19:54:12 +01:00
carcava 6dad052c07 adding GPU version of some basic routines 2020-02-24 13:06:31 +01:00
Pietro 9373181df4 Adding GPU subroutines to LAXlib 2020-02-05 15:57:05 +00:00