scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
12,816 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

122 Commits

Author SHA1 Message Date
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
giannozz 5d4372e58a Cleanup: gfortran hacks split into __GFORTRAN (for bugs) and __STD_F95 
(for what is not a bug but a feature of standard f95: no allocatable arrays
in derived types); GWW made gfortran-compatible (#endif something is also
not standard ; removed unused allocate_bec and deallocate_bec; make.depend,
configure, doc updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5970 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-25 14:05:11 +00:00
giannozz 5c2f8645f8 Removed SHMEM, Makefiles and make.depend updated; lenght => length ; misc 
Second attempt - for some reason the cvs on qe-forge more often than not
doesn't complete the job


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5815 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-04 14:36:12 +00:00
giannozz afec752184 End of this set of not-so-fundamental changes. Summary: 
1) no more f_defs.h file to be included in fortran files
2) all CMPLX explicitly defined as CMPLX(...,KIND=dp)
3) blas/lapack names in lowercase (not all of them, actually)
4) documentation accordingly updated (plus unrelated changes to user_guide)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5805 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-03 09:19:02 +00:00
giannozz bd7cd24c2a Documentation on valid preprocessing flags updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5768 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-29 12:53:44 +00:00
giannozz 682e063081 Minor changes for Sun Sparcs 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5263 c92efa57-630b-4861-b058-cf58834340f0
 2008-11-04 11:04:30 +00:00
giannozz 8d339650a3 Minor changes to installation and its documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5239 c92efa57-630b-4861-b058-cf58834340f0
 2008-10-24 12:41:05 +00:00
giannozz 0b8cbf3b75 Configure modified so that it recognizes FFTW3 and FFT libraries from ACML. 
Mostly untested. Support for external fftw v.2 removed.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5228 c92efa57-630b-4861-b058-cf58834340f0
 2008-10-18 14:40:51 +00:00
giannozz bea61e7dc2 Support for Solaris PC with Sun compiler added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4631 c92efa57-630b-4861-b058-cf58834340f0
 2008-01-16 15:23:43 +00:00
giannozz 89763f735c FFT drivers for COMPLIB and CXML removed as well 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4594 c92efa57-630b-4861-b058-cf58834340f0
 2008-01-03 10:56:26 +00:00
giannozz b2b6433c05 Since nobody has reported anything: MKL FFT removed. I don't think 
they were working anyway, and there should be an interface between
FFTW3 and MKL FFT provided by Intel


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4593 c92efa57-630b-4861-b058-cf58834340f0
 2008-01-03 10:33:00 +00:00
giannozz 9fe21891e2 gfortran hacks - not nice but not too invasive either 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4460 c92efa57-630b-4861-b058-cf58834340f0
 2007-11-20 17:44:41 +00:00
giannozz e0378cf043 Various compilation problems after last changes fixed. 
There is one left in PWCOND, related to arrays betar*
Misc small changes here and there


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4317 c92efa57-630b-4861-b058-cf58834340f0
 2007-10-06 13:50:02 +00:00
cavazzon 1b60e5c548 - new macro __LINUX_ESSL added to link essl for linux 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3966 c92efa57-630b-4861-b058-cf58834340f0
 2007-06-12 16:18:37 +00:00
giannozz d6d7d3e10d Documentation updated, some XD1-related info added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3857 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-19 09:32:10 +00:00
giannozz d4da64ec0c More cleanup from Axel: 
- workaround for gfortran (it is sort of working)
- single precision constants promoted to double precision
- dfloat-> DBLE
- DIMAG ->AIMAG
- DCMPLX->CMPLX
Note that ALL calls to dfloat, dimag, dcmplx have been added recently,
since I removed all of them no more than a few months ago


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3586 c92efa57-630b-4861-b058-cf58834340f0
 2006-12-02 17:58:50 +00:00
giannozz 6232da2eaf getenv replaced by wrapper get_env, preprocessed only in a single file 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3452 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-11 14:42:42 +00:00
giannozz cc73a76a46 - misspell in configure 
- symmetrize_at needed for compilation of PP
- more preprocessing cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3427 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-03 14:29:27 +00:00