- Grid dimensions for both dense and smooth grids are in Modules/griddim.f90
- Variables describing G vectors and their mapping onto FFT grids (both
dense and smooth) are in Modules/recvec.f90
- FFT descriptors are defined in Modules/fft_types.f90
- Variables describing G-vector distribution across processors are
contained in Modules/stick_base.f90
- Distribution across processors of G vectors in sticks and planes
is performed in Modules/stick_set.f90, routine pstickset, which
also initializes FFT descriptors
- G vectors and their mapping onto FFT grids are calculated in
Modules/recvec_subs.f90 (routine ggen: a modified version of PW one,
replacing the CP one ggencp)
Testing is very limited but given the kind of modifications there should
be no major problem, I hope.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7384 c92efa57-630b-4861-b058-cf58834340f0
1) variables nrxx, nr[123][x] moved from gvect to grid_dimensions
2) when the FFT descriptor, fdfftp, is presewnt, values contained
in the descriptor are used instead
Beware unintended side effects.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7167 c92efa57-630b-4861-b058-cf58834340f0
smooth_grid_dimensions or in dffts%nnr is used instead. Lots of changes
but nothing substantial. Beware unintended side effects
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7164 c92efa57-630b-4861-b058-cf58834340f0
moved into file Modules/io_files.f90 but not inside module io_files. A better
place is in flib/ in my opinion. Removed dependency of CP upon PW. Lots of
changes but ne substantial or dangerous change.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6835 c92efa57-630b-4861-b058-cf58834340f0
gipaw pseudopotentials. This new version extracts the core
wavefunction from UPF version 1 and UPF version 2.
Provided by A. Seitsonen.
MCB
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6634 c92efa57-630b-4861-b058-cf58834340f0
calculation in XSpectra was not working anymore.
I have changed read_file_xspectra.f90 to account for
these changes.
Now XSpectra with DFT+U works again.
MCB
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6591 c92efa57-630b-4861-b058-cf58834340f0
mp_global, which seems to me a more appropriate place. Many changes
but little stuff. Hopefully harmful, but no guarantee: please check!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6122 c92efa57-630b-4861-b058-cf58834340f0
now it compiles again.
XSpectra Examples:
example SiO2 looks fine to me...
example NiO looks fine to me...
example diamond stops for an unrelated problem (too few bands); please check
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5958 c92efa57-630b-4861-b058-cf58834340f0
Modules/vxccg.f90 split into atomic/vxcgc.f90 and flib/radial_gradients.f90
Modules/metagga.f90 moved to flib/metagga.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5884 c92efa57-630b-4861-b058-cf58834340f0
1) no more f_defs.h file to be included in fortran files
2) all CMPLX explicitly defined as CMPLX(...,KIND=dp)
3) blas/lapack names in lowercase (not all of them, actually)
4) documentation accordingly updated (plus unrelated changes to user_guide)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5805 c92efa57-630b-4861-b058-cf58834340f0
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
giannozz