Commit Graph

22 Commits

Author SHA1 Message Date
Paolo Giannozzi d6ff342a29 Cleanup: release-notes and make.depend updated, a few commented lines and
useless routine deallocate_gvecs deleted
2017-12-26 19:42:09 +01:00
Paolo Giannozzi 772cff434d Routine "divide" cleaned up 2017-12-23 23:00:26 +01:00
Paolo Giannozzi a06d380cf4 Replicated routine "set_bgrp_index" replaced by "divide" 2017-12-23 22:00:32 +01:00
Paolo Giannozzi a60d5adbef Prevous commit didn't contain all needed changes 2017-12-23 09:00:13 +01:00
Paolo Giannozzi 15d27dde4f Generic subroutine "divide" moved from PW/src to UtilXlib. It might be a
good idea to rename it  "mp_divide" and to put into module mp.
2017-12-22 22:12:55 +01:00
pietrodelugas 3107b87185 logic in commit 139000 was not wrong and mp_count_node was not compiled in non gfortran compilers, fixed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13903 c92efa57-630b-4861-b058-cf58834340f0
2017-10-12 14:59:48 +00:00
pietrodelugas 7608019f47 mp_count_nodes compilation and call preprocessed out for old versions of gfortran (v < 4.8)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13900 c92efa57-630b-4861-b058-cf58834340f0
2017-10-12 07:18:08 +00:00
giannozz 38e20d4374 Compilation for serial execution wasn't working any longer
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13843 c92efa57-630b-4861-b058-cf58834340f0
2017-09-14 17:27:42 +00:00
giannozz 5bea533594 Added utility routine to count number of nodes
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13842 c92efa57-630b-4861-b058-cf58834340f0
2017-09-14 15:47:23 +00:00
degironc f562ff9f9f simple example of use of the fletcher32 check sum functionality
compile as     $F90  hash.f90 libutil.a ../clib/clib.a 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13825 c92efa57-630b-4861-b058-cf58834340f0
2017-09-03 15:12:46 +00:00
degironc 19b3d59586 Fletcher-32 checksum implemented in clib/fletcher32.c
c-routine for a 16-byte integer array taken verbatim from the 
optimized c version reported in
https://en.wikipedia.org/wiki/Fletcher%27s_checksum#Optimizations
except for the fact that the data size is not an argument of the 
function but rather the address of its location is passed, as this
is what a fortran call passes as reference. 
The type of these variables is also defined as uint32_t 
instead of size_t because this is what fortran implicitely does.

Fortran interfaces to a generic subroutine fletcher32_cksum also
defined in UtilXlib/fletcher32_mod.f90



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13824 c92efa57-630b-4861-b058-cf58834340f0
2017-09-03 15:01:51 +00:00
degironc d1d56024f7 simplification of mp_bands_util module
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13713 c92efa57-630b-4861-b058-cf58834340f0
2017-08-09 05:58:51 +00:00
degironc a8340b4d40 Duplicate routines cdiaghg and rdiaghg moved from KS_Solvers/XX to LAXlib.
Duplicate module mp_bands.f90 moved from KS_Solvers/XX to UtilXlib/mp_bands_util.f90
Makefiles and makedepend.sh updated
 
that should take care of the duplicate symbols




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13712 c92efa57-630b-4861-b058-cf58834340f0
2017-08-08 21:44:44 +00:00
giannozz 3bf20b2462 Misc problems with error messages
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13698 c92efa57-630b-4861-b058-cf58834340f0
2017-08-07 11:10:41 +00:00
giannozz d0394c253a release-notes, make.depend updated (wasn't compiling from scratch)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13666 c92efa57-630b-4861-b058-cf58834340f0
2017-07-31 18:00:58 +00:00
degironc 609a34a69f the __TRACE debugging feature in clocks_handler modified so that printing of
clocks can be limited up to a certain depth level (given as optional 
argument to init_clocks) so as to reduce the ammount of printed stuff.
printed message shortened , stdout flushed.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13665 c92efa57-630b-4861-b058-cf58834340f0
2017-07-31 17:13:53 +00:00
pietrodelugas af6a0b475b partially reversed previuos commit, in case of failure find_free_unit returns a negative value and prints an info message without stopping the program.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13653 c92efa57-630b-4861-b058-cf58834340f0
2017-07-30 17:28:48 +00:00
pietrodelugas 3881bdc5b9 added optional error flag in output
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13651 c92efa57-630b-4861-b058-cf58834340f0
2017-07-30 16:42:40 +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 b3bc955a3c All *.o must be present in a library, even those not referenced outside the
library, otherwise  some compilers, notably pgi, may not be able to find them


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13634 c92efa57-630b-4861-b058-cf58834340f0
2017-07-27 20:29:08 +00:00
giannozz 322baa015d Re-installed some minor changes to C and timing functions, aimed towards
removal of old-style fortran to C binding and of configure hacks. The
fortran timing functions are now f_tcpu and f_wall, with obvious meaning


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13631 c92efa57-630b-4861-b058-cf58834340f0
2017-07-27 17:26:36 +00:00
degironc 7fd27ba0ad UtilXlib directory created to contain a library (libutil.a) for
basic operations: error handling, timing clocks, interfaces to basic mpi 
calls, find free units...
These routines are moved from Modules and dependencies to other modules
are removed. 

MANY files are updated to comply with the move.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13629 c92efa57-630b-4861-b058-cf58834340f0
2017-07-26 11:15:20 +00:00