Commit Graph

18 Commits

Author SHA1 Message Date
Paolo Giannozzi 7199097b17 Forgot to update make.depend and to delete c_defs.h.in 2020-02-18 11:53:34 +01:00
paulatto 9e337f3ba9 New code to compute total energy and phonons in 2D materials by enforcing 2D periodic boundary conditions. Inter-layer Coulomb interaction is truncated. Vacuum space need to be larger than the layer size. Also check phonon example17 and input documentation.
Developed by Thibault Sohier, Matteo Calandra, Francesco Mauri



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13952 c92efa57-630b-4861-b058-cf58834340f0
2017-10-25 10:40:59 +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
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
degironc 3e20b43121 a problem with world_comm that was referenced in mp_global in
an obscure way solved.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13638 c92efa57-630b-4861-b058-cf58834340f0
2017-07-28 12:32:24 +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
degironc e1d6b18de9 more changes at the smmothing of beta- and q-funcions
US variable qq renamed qq_nt and a new variable qq_na added
because in real space the integral may depend (slightly) on
the atomic position and an atomic value is needed to compute
exactly normalizable wfc.  
Whenever realspace tricks are not used  qq_nt is used.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13604 c92efa57-630b-4861-b058-cf58834340f0
2017-07-15 23:16:18 +00:00
giannozz 2d49df4bd4 More cleanup with timing routines, see Doc/release-notes for explanations
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13603 c92efa57-630b-4861-b058-cf58834340f0
2017-07-15 20:33:50 +00:00
ccavazzoni 8a520cbe5d - adding support file for qmmm simulations to setup auxiliary quantities like
atomic radii, which are not defined in the atomic code and makes the "fix"
  for LAMMPS more clumsy.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12610 c92efa57-630b-4861-b058-cf58834340f0
2016-07-25 07:22:56 +00:00
ccavazzoni fdf7766648 - FFT Modules replaced by FFTXlib
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
2015-11-21 10:37:48 +00:00
giannozz 6f7c3830d7 make.depend and scrpt generating them updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9573 c92efa57-630b-4861-b058-cf58834340f0
2012-10-24 14:31:17 +00:00
marsamos c673310ef8 io part of parallelization on images moved to image_io_routines. First step
for NEB cleaning.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6974 c92efa57-630b-4861-b058-cf58834340f0
2010-08-17 15:39:53 +00:00
giannozz 8cd13cb00b Common "symme" moved to a separate file; some cleanup. Symmetries of the
Bravais lattice are written (but not yet read nor used) to the xml file


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5125 c92efa57-630b-4861-b058-cf58834340f0
2008-08-22 15:53:34 +00:00
giannozz 56175fab69 Dependencies updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3998 c92efa57-630b-4861-b058-cf58834340f0
2007-07-05 11:08:31 +00:00
giannozz 43e4e5d38d There is no reason to generate dependencies every time. Files
make.depend are now in the CVS and shouldn't be updated unless
needed. Configure no longer runs makedeps.sh. Type 'make depend'
to regenerate dependencies.

Remove all */make.depend files before updating!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3409 c92efa57-630b-4861-b058-cf58834340f0
2006-09-21 17:49:53 +00:00
ballabio f3a972dc49 now also clib has a make.depend [Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1723 c92efa57-630b-4861-b058-cf58834340f0
2005-03-18 11:24:02 +00:00
ballabio 05c09e6b2e *** empty log message ***
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1439 c92efa57-630b-4861-b058-cf58834340f0
2004-11-11 14:10:58 +00:00