Modification of the parallel implementation: only masternode moves the path
and then broadcasts the result to the others. C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3038 c92efa57-630b-4861-b058-cf58834340f0
Mariginal improvement of the broyden optimisation algorithm. The reference
output of example17 not yet regenerated.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3033 c92efa57-630b-4861-b058-cf58834340f0
(he claims it is more tested); documentation updated (sort of)
- routines find_free_unit, delete_if_present, moved from 'parser'
to 'io_files' (it is a more natural place)
- routines int_to_char moved from 'parser' to flib/ (it is quite
unrelated with the rest of the module)
- routine trimcheck moved from flib/ to 'io_files' (more natural place)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2753 c92efa57-630b-4861-b058-cf58834340f0
NEB: removed unused variables; removed allocatable input arrays from input_parameters (to be
consistent with the rest of the input stuff) and replaced by static arrays.
XML: unit 99 used to read/write wfc's replaced by a call to iotk_free_unit.
constraints: the static array "fion" is passed as an array-section to constraint subroutines.
metadyn: fe_step must be defined as an array of "time-steps" (one for each deg-of-freedom).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2322 c92efa57-630b-4861-b058-cf58834340f0
Added the possibility of doing the string dynamics in real space (the original recipe).
The Fourier representation of the path is switched on by setting the logical input variable "use_fourier".
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1810 c92efa57-630b-4861-b058-cf58834340f0
been fully implemented: it is ~2 times faster than the quick-min optimisation scheme.
It does not make use of the input step ds (the step is automatically upgraded as in the
BFGS method). Still to be tested on difficoult cases (I ask some help from those
who have encountered convergence problems with the previous versions of NEB). C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1668 c92efa57-630b-4861-b058-cf58834340f0
to be compatible with global filesystems exported via NFS (needed by N.Marzari's group).
NEB and SMD still require a global filesystem.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1611 c92efa57-630b-4861-b058-cf58834340f0
Added The Broyden acceleration scheme for path optimisations (not yet tested).
Finite temperature string dynamics (langevin dynamics) fully implemented (for the moment only in pwscf).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1603 c92efa57-630b-4861-b058-cf58834340f0
affecting the I/O of the restart file fixed. Added a check on the existence of
such file. Path interpolator facility updated (now it should work with all the
versions of restart files). C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1521 c92efa57-630b-4861-b058-cf58834340f0
1) cleanup of the output format (more informative)
2) some cleanup of internal routines
3) added a couple of input variables and changed the default value
of ds from 1.5 to 1.0.
BFGS optimization:
1) implemented a mixed BFGS + Murtag-Sargent update of the inverse
hessian which is generally faster than the pure BFGS
2) trust_radius_max increased to 0.8 bohr
3) some cleanup of internal routines
(C.S.)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1414 c92efa57-630b-4861-b058-cf58834340f0
Added a use_multistep input variable that allows fourier modes to be gradually included.
Added a langevin opt_scheme in which the string performs a langevin dynamics in the path space.
In the langevin scheme a canonical sampling of the initial and final configurations can also be done "on the fly" setting first_last_opt=.TRUE..
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1373 c92efa57-630b-4861-b058-cf58834340f0
sbraccia