- 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
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
Molecular Dynamics based algorithm partially rewritten:
both standard and damped MD are performed with the velocity Verlet
scheme (with or without constrains).
Renata's subroutines are used only in the framework of variable
cell.
constrain.f90 file is no longer needed: cnstrains are set in the
input file (see CONSTRAINTS CARD) with the same input format used
in FPMD. An arbitrary number of constrains can be set.
In the case of constrained relaxation the damped MD
algorithm is used instead of BFGS.
When restart_mode = "from_scratch" many reastr files are removed
from the scratch directory.
Several other modifications here and there. (C.S.)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@675 c92efa57-630b-4861-b058-cf58834340f0
correct place (kinds); module "varie" replaced by "control_flags" (not
yet in pwcom, though) - many many files changed.
64-bit cpus (Opteron, maybe Itanium) should now work if __LINUX64 is defined
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@513 c92efa57-630b-4861-b058-cf58834340f0
- module filnam in pwcom moved to io_files module
- module units in pwcom moved to io_file
From now on, all file names and their unit and attributes (i.e. reclen)
should be defined in Modules/io_files.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@382 c92efa57-630b-4861-b058-cf58834340f0
- ^M removed from pseudo files
- wavefunctions arrais moved to module
wavefunctions_module, common to all codes
this is required to reduce duplicated subroutine
- new lapack subroutine, called from PWCOND,
added to lib/lapack.f lib/lapack_ibm.f
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@381 c92efa57-630b-4861-b058-cf58834340f0
over processors; various calls to setv removed
Second occurrence of wsinit and wsweight removed
Unit number cleanup (solves problem with conflicting units)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@329 c92efa57-630b-4861-b058-cf58834340f0
contributed by Adriano Mosca Conte,
added to the repository.
The non collinear code has required
a new module "wavefunctions" containing
"psic" and "evc", that no longer belong
to pwcom.
use: cvs update -d
there's a new example (example13), that is not
yet complete, I'm waiting for the appropriate
pseudopotential from Adriano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@322 c92efa57-630b-4861-b058-cf58834340f0
sbraccia