- io_pot removed, replaced by read_rho, write_rho. It looks like it is
working but more testing is needed
- Makeifles updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3072 c92efa57-630b-4861-b058-cf58834340f0
now work together with dispersion calculations. No need for N separate
calculations for each q. The example will come soon.
- misc el-phon cleanup, removal of old stuff
- misc cleanup
NOTA BENE: the phonon code badly needs a cleanup of the symmetry stuff!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2999 c92efa57-630b-4861-b058-cf58834340f0
So far it only works for non-metals and the output is specific for
molecules (it prints polarizability, not the dielectric constants).
Contributed by Viet Huy Nguyen.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2980 c92efa57-630b-4861-b058-cf58834340f0
- further changes to support image parallelization in CP
- bug fix in XML save file for wave functions / charge density / pools .
In siple case and combinations of procs and polls now it seem to work.
More testing is required
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2963 c92efa57-630b-4861-b058-cf58834340f0
In fft_scalar the convention for the sign of the transform
is now the most common one, and not the essl one. Comments
updated to reflect this and other changes.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2820 c92efa57-630b-4861-b058-cf58834340f0
Modules/functionals.f90 and flib/functionals.f90 and lsda_functionals.f90
Duplicated routine dmxc.f90 removed. Atomic code does not depend any
longer on PH/.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2551 c92efa57-630b-4861-b058-cf58834340f0
charges are computed in real space only in spheres around the atoms and
these patches are added to rho on the dense fft grid.
Affected routines: addusdens and newd.
Should scale linearly with system size, as opposed to the quadratic
scaling of the G-space implentation.
Experimental version:
- no forces nor stress yet.
- parallel version to be tested
- not to mention phonon and the other codes ...
DISCLAIMER
There are accuracy issues to be understood better, we may need properly
modifies pseudopotentials in order to avoid (or reduce) errors when
ecutrho is still insufficient to describe all Fourier components of the
augmentation charge.
In this case (that is nearly always) also the usal G-space has errors
(negative charges for molecules and surfaces, for instance) but they are
usually small and we are used to live with them.
Some experience is needed to understand the relevance of the error related
to R-space augmentation charges.
CP has R-space augmentation with small-boxes.
They also produce some different, usually small, errors.
I think (I may be wrong) this is the origin of the fact that sometime PWscf
and CP total energies are not exactly the same.
SdG and Antonio Suriano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2531 c92efa57-630b-4861-b058-cf58834340f0
- core charge, same module between CPV and FPMD
- Makefile: added dependency between "mods" and "libiotk"
- Makefile: fix for dependencies in PH and Gamma when __NEWPUNCH is defined
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1995 c92efa57-630b-4861-b058-cf58834340f0
exchange stuff.
These features can be obtained by compiling with -DEXX added to DFLAGS
in make.sys
***** DO NOT USE FOR ANY PRODUCTION RUN. *****
Stefano and Antonio
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1883 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
dalcorso