Now there is a single copy in splinelib, with a modified calling
sequence of 'spline'. There shouldn't be any side effects, but who
knows. Note that there are still two routines called 'spline' :
the other one is in PP/plotband.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2628 c92efa57-630b-4861-b058-cf58834340f0
implemented is the one described in PRL 92, 17061 (2004) and, at present, only
works at zero temperature.
The restart files are now written in xml format and are saved ina sub-directory
of the main "save" directory.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2562 c92efa57-630b-4861-b058-cf58834340f0
If ibrav=0 ph.x write also at(3,3) and symm_type and so do q2.x and matdyn.x
It could actually be simpler to always write/read at(3,3) and symm_type and
forget about ibrav and celldm ...
latgen modified so that it deals properly with ibrav=0 case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2543 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
Since it is used and initialised only by pw.x, setting it to zero prevents
potential problems with all other codes.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2461 c92efa57-630b-4861-b058-cf58834340f0
and the xml data-file is data-file.xml (previously restart.xml). The restart dir now contains a
history sub-dir that contains a copy of the previous files data-file.xml (to facilitate post-processing).
Examples' references do not need to be regenerated.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2424 c92efa57-630b-4861-b058-cf58834340f0
The idea is that module funct contains data defining the DFT functional in use
and a number of functions and subroutines to manage them.
Data are PRIVATE and are (shuold be) accessed and set only by function calls.
Basic drivers to compute XC quantities are also included.
It should be the main place where definitions for and calculation of xc
functionals are centralized.
In CPV printout [A.U.] replaced by [HARTREE A.U.] in many places.
stefano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2411 c92efa57-630b-4861-b058-cf58834340f0
dalcorso