modules is provided by the Makefile in each subdirectory, rather than
by make.sys. No big advantage but neater solution than before
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5737 c92efa57-630b-4861-b058-cf58834340f0
It affects the quadrupolar calculation in the case of ultrasoft pseudopotentials.
Christos Gougoussis and Matteo Calandra
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5622 c92efa57-630b-4861-b058-cf58834340f0
and putting the results in spsi.
as in
2006 Hasnip, PJ; Pickard, CJ,
"Electronic energy minimisation with ultrasoft pseudopotentials",
Computer Physics Communications, Vol 174, Issue 1, Page 24-29.
and in
B. Walker and R. Gebauer, "Ultrasoft Pseudopotentials in time
dependent density funcional theory", J. Chem. Phys. {\bf 127}, 164106
(2007)
Original routine written by Ralph Gebauer
Modified by Christos Gougoussis
Christos Gougoussis and Matteo Calandra
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5581 c92efa57-630b-4861-b058-cf58834340f0
have been added:
1) Generalization of the continued fraction to the ultrasoft
pseudopotentials case (see Christos Gougoussis et al. arXiv:0906.0897 )
2) New .sav file format with version, old versions are compatible.
3) Restart in continued fraction (experimental).
4) Several modification to have a code more uniform with the
QE-style standards
Christos Gougoussis and Matteo Calandra
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5580 c92efa57-630b-4861-b058-cf58834340f0
Recent additions to parameters.f90 moved into the place where they
belong (in my opinion). I don't think it is such a great idea to put
parameters there, unless they are used throughout the distribution
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5431 c92efa57-630b-4861-b058-cf58834340f0
from the pseudo in upf version one.
Now in this new version it does not only extract the 1s core
state but all the core states.
Matteo Calandra
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5195 c92efa57-630b-4861-b058-cf58834340f0
1) rename of several variables and routines having still
the old suffix xanes that now has become xspectra
2) Corrected small bug when running on a single processor
with no mpi and xonly_plot=.true. .
3) Error in the printout of the memory required by the code
4) Input option use_paratec_recon has been removed
5) Variable xang_mom is not anymore an input variable, the
calculation is chosen changing the variable
calculation="xanes_dipole" or "xanes_quadrupole"
Matteo Calandra
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5033 c92efa57-630b-4861-b058-cf58834340f0
This script allows to extract the core wavefunctions
from a pseudo upf version 1 and to use the corresponding
output directly as input for the XSpectra code.
Matteo Calandra
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5029 c92efa57-630b-4861-b058-cf58834340f0
X-ray absorption spectropy in materials.
The program uses GIPAW and the Lanczos method.
Working only with norm-conserving pseudopotentials (at the moment).
Authors: Christos Gougoussis, Matteo Calandra,
Ari Paavo Seitsonen and Francesco Mauri
Matteo Calandra
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5004 c92efa57-630b-4861-b058-cf58834340f0
giannozz