CMPLX is explicitly typed, blas/lapack are lowercase (consistently with
the convention: FORTRAN COMMANDS = uppercase, all the rest lowercase)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5789 c92efa57-630b-4861-b058-cf58834340f0
"KNK_nimage" and uncomment the lines underneath. The images will write
trajectory files as in "prefix_N.*", the restarts will be "RESTART_N",
and the outputs will be "out.N_0". For the first image things are as
usual ("_N" is skipped). Now, this won't do anything useful, and will
just run non-communicating copies. For useful stuff (path integral,
string method, etc) setup some communication between images in cpr.f90
Kostya
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5084 c92efa57-630b-4861-b058-cf58834340f0
Please do not re-introduce old-style syntax. A uniform syntax allows
if the need arises to change the precision in less than no time.
Courtesy of Pascal Thibeaudeau. Modules/ directory only.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3964 c92efa57-630b-4861-b058-cf58834340f0
recognize the correct length of fortran integer variables containing
C pointers, writing it into file include/fft_defs.h . Side effects
not unlikely, please check and correct if you can (and dare to).
Version number moved to 3.2cvs
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3407 c92efa57-630b-4861-b058-cf58834340f0
- elapsed_seconds substituted by cclock
- fortran version of scnds substituted by c version.
now time information is taken only through:
cclock for the real wall clock time
scnds for cpu time of the running process
defined in file clib/cptimer.c
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3400 c92efa57-630b-4861-b058-cf58834340f0
set in input.f90 to "prefix.EXIT".
This is necessary to allow the user to stop the "correct" job when several jobs are
running on the same working directory.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@798 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
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
giannozz