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139 Commits

Author SHA1 Message Date
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
giannozz 9e024fe28c Obsolete __ESSL preprocessing flag removed (there are no more IBM AIX machines 
for scientific computing), only __LINUX_ESSL left


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12358 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-25 20:05:24 +00:00
spigafi 3dcf2e7972 Updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12347 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-24 17:29:34 +00:00
giannozz 52151050a9 Support for Hardware Performance Monitor for SP machines is obsolete 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12331 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-22 06:30:45 +00:00
giannozz c1b55f779d Obsolete preprocessing flags removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12322 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-21 07:45:20 +00:00
giannozz baaa62ae0a Configure modified so that it produces a file include/configure.h with 
compilation info - borrowed from WanT. Not yet used anywhere, though, 
but it could be easily included and reprinted at startup.

EVERYBODY PLEASE CHECK include/defs.h.README FOR COMPLETENESS AND CORRECTNESS! 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12292 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-10 16:34:50 +00:00
giannozz 0c9876eea7 Preprocessing option __INTEL replaced by __INTEL_COMPILER that the compiler 
automatically recognizes. Please verify if clib/stack.c always compile or not.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11761 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-24 13:10:28 +00:00
giannozz 94a4e7749b Documentation for preprocessing updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11657 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-28 06:57:26 +00:00
giannozz ef57da5ef6 Removal of __STD_F95 preprocessing option: compilers that do not accept 
allocatable arrays in derived-type structures are obsolete, and moreover,
there is some new code that wouldn't compile


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11514 c92efa57-630b-4861-b058-cf58834340f0
 2015-05-05 21:11:38 +00:00
spigafi 150f0e82d5 CRAY compiler now supported. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10087 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-28 16:57:44 +00:00
giannozz b051cefc93 Added info on new preprocessing option 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9512 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-10 17:52:52 +00:00
dalcorso 3a98971c71 Further cleaning of the make clean command. Now also the pseudopotentials are 
cleaned.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9344 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-20 14:16:00 +00:00
dceresoli 6300a19bb7 Use of -D__BANDS is not needed anymore in PW. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8882 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-12 10:04:27 +00:00
giannozz 509a845418 FFT from ACML removed (were not working any longer and have never been 
really useful anyway); -D__ACML remved as well, documentation updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8795 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-17 15:26:26 +00:00
giannozz a12774fc35 Removed EXX preprocessing option: now the code will perform EXX 
calculation if so required in input. Be prepared to unexpected side 
effects, especially in postprocessing. Added Hubbard U for Ga and In.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8565 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-01 21:07:04 +00:00
giannozz f32914a127 A few more updates and corrections 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8545 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-28 21:06:22 +00:00
giannozz f12d2e3932 Minor updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8544 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-28 20:39:21 +00:00
giannozz 134cc39ef6 Cleanup of configure: removed several obsolete cases. Documentation 
updated accordingly, removed old stuff.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6508 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-17 17:07:05 +00:00
giannozz 4934b395ba Added signal processing by RdM. Disabled by default, enabled by option 
-D__TRAP_SIGUSR1 or using "./configure --enable-signals"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6370 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-08 19:25:34 +00:00
giannozz cbe390bdc2 More instances of nonstandard forms for "Quantum ESPRESSO" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6304 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-18 13:46:16 +00:00