The +U part of the functional can be built using
for the projection on localized orbitals some simple
Wannier functions generated by the post-processing
code poormanwannier.f90 (pmw.x) from the LDA band
structure. (SdG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@764 c92efa57-630b-4861-b058-cf58834340f0
the new version of quick-min estimates the optimal time step on the basis of
the approximate force constant along the displacement vector (this is only done
after some optimization steps).
In all test cases the algorithm is at least two times faster.
Nevertheless the algorithm is not yet optimal.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@759 c92efa57-630b-4861-b058-cf58834340f0
- NEB: 1) units for activation energy and errors are printed in the output file
2) elastic constants are automatically rescaled so that "spring"-forces have the
same magnitude as "external-potential"-forces: this permits a larger time step
in NEB optimizations (the default will be changed later)
3) fixed a bug in the way istep and istep_neb were set
- parser: the subroutine delete_if_present has a logical optional input argument to require a
warning message when a file is removed
- check_stop: the function check_stop_now has an option input argument to assign an output unit
different from stdout
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@753 c92efa57-630b-4861-b058-cf58834340f0
and linked by all codes.
Now in case of severe error, errore writes its message also to the file 'CRASH'
that is closed before aborting, this to avoid information loss in those
systems that do not flush open streams, when the code is stopped through
a call to MPI_ABORT
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@750 c92efa57-630b-4861-b058-cf58834340f0
* planar average crashed if used with a cubic system
* Gamma-only phonon code not working for Raman calculations
in some cases
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@743 c92efa57-630b-4861-b058-cf58834340f0
This required a deep modification of the parallelism in PWscf:
there are two new communicators (intra_image_comm and inter_image_comm) and the
existing "pool" communicators (intra_pool_comm and inter_pool_comm) are now vectors
of length given by the number of parallel images. #ifdef __PARA is no longer
needed because all "parallel" variables are always initialized for a serial run
and all parallel routines are, in the case of a serial run, dummy routines.
The wrappers to MPI routines used only by PWscf are in the PW/para.f90 file.
The others (mp_***) are in the Modules/mp.f90. All explicit referencies to mpif.h
should be replaced by an "USE parallel_include" (in a serial run parallel_include
is simply a dummy module).
2) The extrapolation of both potential and wavefunctions has been rewritten in
order to be smarter than before: on the basis of the required extrapolation
order, on the basis of the history and on the basis of which files are really
present on the disk, the algorithm chooses the extrapolation order.
All the algorithms in which ions are moved can use the extrapolation.
These are both unstable features: I need the help of everybody to test them.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@742 c92efa57-630b-4861-b058-cf58834340f0
The same bug is present in the 2.0.1 version and in the patch-2-0p2.
This should be the ultimate fix for defaults-related problems.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@741 c92efa57-630b-4861-b058-cf58834340f0
Other refernces to mpif.h removed.
In rdiaghg and cdiaghg #ifdef HAS_ZHEGVX removed (that routine is present in all lapack distributions).
wfcs extrapolation extended to NEB.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@727 c92efa57-630b-4861-b058-cf58834340f0
degironc