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158 Commits

Author SHA1 Message Date
Paolo Giannozzi 0c8d955468 FoX no longer the default (not sure how to do that in cmake) 2022-07-08 20:49:48 +02:00
Pietro Delugas d176363f4f [skip-CI] updating version numbers to 7.1 2022-06-14 18:12:29 +02:00
Pietro Delugas 944ac6d248 updating version numbers 2022-06-04 08:44:10 +00:00
Paolo Giannozzi 6028a6a018 Minor tweaking 2022-03-23 15:57:48 +01:00
Pietro Delugas 17e8db0790 replace __CUF_AND_ACC with explicit __CUDA && OPENACC 2022-01-14 09:16:20 +01:00
Pietro Delugas 30a6e6d77d replace __OPENACC preprocessor flag with __CUF_AND_ACC 2022-01-14 09:08:52 +01:00
Paolo Giannozzi 4a9fb4b7b9 Version in qe_version.h updated to 7.0 2021-12-17 21:48:04 +01:00
Paolo Giannozzi 0f26d2f178 More small changes 
Documentation, version numbers, MBD
 2021-11-25 22:25:24 +01:00
Pietro Davide Delugas 6e06d6ca7d fixing cp compilation for intel compiler 
make veryclean removes MBD build directory

if not removed during configure the presence of MBD may cause compilation failure

fixing missing initialization in CPV/src/stress.f90

cleanup of CPV/src/potentials.f90
 2021-11-20 20:46:25 +01:00
Paolo Giannozzi f161ba0860 configure script fixed 
make.depend added to .gitignore (not sure how correctly, though)
 2021-10-25 06:51:04 +02:00
Pietro Delugas 3e3045a15e [skip-CI] updating input file documentation 
plus changing version number from 6.8.0 to 6.8 as in release notes and
other documentation
 2021-07-16 12:39:10 +02:00
Pietro Delugas e5621074bd [skip-CI] changing version number and schema version 2021-07-16 10:49:30 +02:00
Victor Yu 351f4871fe Clean up redundant ELPA preprocessing flags 
__ELPA_2017, __ELPA_2018, __ELPA_2019, and __ELPA_2020 were removed. Now
we have three:

* __ELPA_2015: compatible with ELPA 2015.x, 2016.05
* __ELPA_2016: compatible with ELPA 2016.11, 2017.x, 2018.05
* __ELPA (default): compatible with ELPA 2018.11, 2019.x, 2020.x
 2021-03-08 10:45:32 -08:00
Victor Yu 69d42a40eb Improve support for recent versions of ELPA 
* Always ask for error code when calling elpa_deallocate and elpa_uninit.
  Depending on the version and configure options of ELPA, the error code
  may or may not be optional.
* Update doc and configure to reflect that ELPA 2020.x is supported.
 2021-03-07 21:26:19 -05:00
Paolo Giannozzi c81066cc2c Obsolete FFTs from ARMlib removed 2021-02-13 09:57:45 +01:00
Paolo Giannozzi aacd111ce6 Configure minor fixes; version number updated to 6.7GPU; 
bug fix in "cube" file by Satomichi Nisihara
 2021-01-23 08:24:56 +00:00
Paolo Giannozzi 305857f400 Update version number to 6.7+ 2021-01-05 09:23:07 +01:00
Paolo Giannozzi 9b658b778a [skip-CI] Documentation regenerated 2020-11-23 08:41:17 +00:00
Paolo Giannozzi 74d8d7d3fb [skip-CI] The fft test in serial execution was giving strange times 2020-10-02 19:15:15 +02:00
Paolo Giannozzi 2ff13f0fd4 "make clean" made cleaner 2020-08-14 11:18:01 +02:00
Paolo Giannozzi b09a8e4f38 version.h renamed qe_version.h to prevent conflicts with other software 
packages: version.h is too "generic"
 2020-08-12 09:19:29 +02:00
Paolo Giannozzi 536f454e14 Version number updated to 6.6 2020-07-17 09:32:53 +02:00
Paolo Giannozzi a6069406ee [skip-CI] First batch of documentation updates 2020-07-15 22:29:50 +02:00
giannozz 1b072fbc4f First compiling version of QE with initial "pseudolib" in upflib/. 
Most of the changes consist in small updates to Makefile and make.depend and
in the replacement of module "parameters" with "upf_params" whenever variables
lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/;
"simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/

Note that everything compiles (except EPW) but nothing has been tested yet!
 2020-04-25 19:13:15 +00:00
Stefano de Gironcoli daf1a97ae5 cleanup and reduced clock printout 2020-04-03 18:41:32 +02:00
Stefano de Gironcoli 867897893d IF(one_atom_occupations) call new_evc() moved from sum_band to electrons BEFORE et are collected across pools. 
previously it was not working with -nk 2
 2020-03-31 20:42:39 +02:00
Paolo Giannozzi 45760b83a9 Small fixes 2020-02-18 13:14:58 +01:00
Paolo Giannozzi 7199097b17 Forgot to update make.depend and to delete c_defs.h.in 2020-02-18 11:53:34 +01:00
Paolo Giannozzi 11b710fc12 Rename c_defs.h (used only in memstat.c) to qe_cdefs.h to prevent conflicts 
with other c_defs.h. Should fix issue #161 (and break cmake!)
 2020-02-18 11:39:11 +01:00
Paolo Giannozzi 8f0dae9315 Minor changes 
1. parallelization on atoms in DFT-D2 made uniform with other cases
2. phonon check added: gamma_gama tricks and el-ph are incompatible
3. cleaning shell cleaned up
 2019-09-05 21:56:22 +02:00
Paolo Giannozzi f759fd5a79 Old-style I/O deleted. Everything should work as in 6.2 and 6.3 with default 
options, but some codes that have not been updated, notably cppp.x and
bgw2pw.x, are broken for good; some exotic options may also be broken.
 2018-08-07 19:43:21 +02:00
Paolo Giannozzi e12c836358 Various updates to documentation 
$ECHO replaced by echo in defnition of check_status (proposed by Aaron Mahler)
 2018-04-25 22:48:12 +02:00
giannozz bb112e77a8 __OPENMP => _OPENMP (set by all OpenMP-aware compilers) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13951 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-25 07:32:10 +00:00
degironc 8daab211f1 no need for a portable stdint... normal stdint.h should work 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13828 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-05 01:23:37 +00:00
degironc 451296ebb6 missing file for portable stdint.h 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13827 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-05 01:08:56 +00:00
giannozz df779596bd F77_FUNC wrapper for C routines deleted with all associated configure machinery. 
IMPORTANT: please verify the correct functioning of "ec_fill_radii" for qmmm


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13640 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-28 13:55:26 +00:00
giannozz f3be636b49 c functions cclock and scnds called via iso_c_binding 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13601 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-15 15:34:01 +00:00
giannozz 9d3cd8474e Home-made definition of C_POINTER, used by FFTW, replaced by standard 
iso_c_module types and variables


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13600 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-15 14:24:22 +00:00
giannozz 93d3e72dde Minor documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13493 c92efa57-630b-4861-b058-cf58834340f0
 2017-05-05 20:22:56 +00:00
giannozz 020ff6da6a MathKeisan FFT libraries for NEC machines declared obsolescent too hastily: 
there is at least one such machine (in Kiel) running QE (and it works)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13469 c92efa57-630b-4861-b058-cf58834340f0
 2017-04-19 15:33:48 +00:00
giannozz 4cc2289089 ACE is now the default (really!) for scf calculations; disabled for TDDFPT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13412 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-19 10:58:41 +00:00
giannozz f0c9969104 Setting ACE as default requires more care, otherwise LR codes will be broken 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13334 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-20 16:01:50 +00:00
giannozz 066d043dee 1.) Blocking and nonblocking versions for hybrid functionals, the latter 
activated with -D__MPI_NONBLOCKING. 
2.) ACE is now the default: change the value of "use_ace" in the code
    if you want to revert to old algorithm
3.) Miscellaneous cleanup and documentation update
Everything seems to work as before but as usual: no warranty


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13333 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-20 15:13:55 +00:00
giannozz 9796623875 Documentation (sort of) for __MPI_MODULE 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13233 c92efa57-630b-4861-b058-cf58834340f0
 2017-01-08 16:21:22 +00:00
giannozz 0c0e1a3a21 Cleanup of __GFORTRAN and __INTEL #ifdefs, replaced by compiler-enabled 
preprocessing options (note: configure not updated) 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13092 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-05 17:48:02 +00:00
giannozz 5eed45e4f4 Last occurrence of __XLF removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13076 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-03 09:44:13 +00:00
spigafi a4b01e8c0c Update macros related to ELPA 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13059 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-02 10:18:46 +00:00
spigafi 8ce42462e1 __PARA completely deprecated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12902 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-01 11:19:13 +00:00
spigafi a02ad988eb Updates: added __HDF5, removed __CUDA. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12865 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-28 21:11:53 +00:00
giannozz d04b5c0c8a Cleanup of obsolete stuff in include/ - please note what is marked OBSOLESCENT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12424 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-19 12:35:41 +00:00