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
noncolinear and spin-orbit cases. pwnc.x is no more needed and the
directory PWNC and all its files will be removed.
Step one: added to PW the noncolinear routines that have not been
merged, changes on all the Makefiles.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1537 c92efa57-630b-4861-b058-cf58834340f0
- Few more functionals has been added to file more_functionals.f90
since in PW BLYP/LSDA were not implemented .
In the same file, temporary, are stored old CP90 subroutines
for testing purpose ( in CP functionals were vectorized!! ).
The small program PP/xctest.f90 can be used to make a comparative
test between new and old routines, in case someone suspect a problem
there.
- buon anno!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1533 c92efa57-630b-4861-b058-cf58834340f0
in particular (modenum.ne.0) stands for iswitch = -4 now: is it OK?
unused show_memory routine also removed
documentation updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1503 c92efa57-630b-4861-b058-cf58834340f0
that can combine two pseudopotentials in UPF format to
produce a third one (in the same format) for the virtual
atom Vvirt = x * V1 + (1-x) V2 . For the time being it
has only limited functionality as the two pseudos need
to be defined on the same radial grid. (SdG)
- a new utility initial_state.x has been added to PP that
can computed the core level shift in the initial state
approximation... in practice the first order derivative of
the total energy with respect to DeltaV=V(excited)-V(GS).
It is the analogue (via Janak theorem) of the core eigenvalue
in the pseudopotential framework where the core electrons
do not exist.
In the present status it require both V(excited) and V(GS)
to be defined in the preceeding SCF calculation. (SdG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
are grouped into modules starting with "path_". The output has been slightly
restyled. In the pwscf code (only) has been implemented a version of the string
method (calculation='smd') in which the path is represented in Fourier components
and the optimization procedure is done on these components (still to be
optimized, but working).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
added example for phonon DOS; version number updated to 2.1 (PG)
Please start testing and debugging the next version, i.e., this one.
Note that reference data have to be updated for all examples.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1039 c92efa57-630b-4861-b058-cf58834340f0
in one step with pw.
A new calculation is possible called 'dispersion'
in the phonon card new input parameters are:
nq1, nq2, nq3 : number of q points in the direction
tr2_ph : threshold for the phonon calculation (see also INPUT_PH)
Therefore tr2_ph has been moved from phcom.f90 to Module disp in pwcom.f90
UP TO NOW ONLY THE Q POINTS FOR THE DYN. MATRICES ARE CALCULATED AND PRINTED.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@944 c92efa57-630b-4861-b058-cf58834340f0
1) Modules/neb_base.f90: the neb error is computed as done in structural
optimizations (convergence when the largest component of the force vector is
less than a threshold). The rescaling of the elstic constants has been
modified so that they can not be smaller than a minimum value (set to 0.05).
2) PW/compute_scf.f90: a bug in the way startingpot and startingwfc were used
inside neb has been fixed (now scf should be faster).
3) PW/pwscf.f90: cleanup of module-dependencies.
4) pwdocs/INPUT_PW: documentation updated (a detailed explanation of how to
specify initial configurations has been added).
5) PW/neb_routines.f90: file no longer needed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@943 c92efa57-630b-4861-b058-cf58834340f0
new module uspp_param, shared between PW and CP (in file Modules/uspp.f90)
The flag newpseudo is no longer used to decide whether states with oc=0 are
bound or not: for those states, and only for the old RRKJ format, oc is set
to a negative value, and this signals that they are not bound. Not elegant
but simpler than it used to be. The converter to UPF format did not include
those states anyway. Beware unexpected side effects!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@914 c92efa57-630b-4861-b058-cf58834340f0
A new calculation called 'raman' is now available.
For each k point additional points at k+b will be generated and a nscf
calculation will be performed.
The b vectors are small vectors either in cartesian coordinates or along the
direction along to the nearest neighbours.
A new input card named raman is introduced.
New variables:
b_length: the length of the b vectors
lcart: if .true. cartesian direction (default)
if .false. in direction to the nearest neighbours
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@911 c92efa57-630b-4861-b058-cf58834340f0
PW: nqfm => nqfx, some us variables and aainit moved to Modules/uspp.f90 (new)
CP: lx, lqx => lqmax, lix => lmaxx+1, variables moved, aainit not yet merged
invmat moved to flib/ and merged with invmat3 of CP/FPMD,
rndm and ylmr2 moved to flib/ in rranf.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@793 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
sbraccia