into xml files, listed among input variables, but it is never used and no longer
useful. In case, it is easy and quick to reintroduce it, in a less confusing way
1) Remove PP files from examples of TDDFPT, use an automatic
download of PPs from the QE web site;
2) TDDFPT examples are now in the standard format of QE
(using run_example scripts);
3) Fix the bug in TDDFPT+EXX due to recent changes in PW (fft_fact);
4) The ecutfock parameter in TDDFPT+EXX is now read from XML and
cannot be specified from the input of TDDFPT;
5) In TDDFPT the oscillator strength (absorption coefficient)
is now written in a separate file (and not in the same file
where \chi is written);
6) HP examples use PPs from the Pslibrary by an automatic
download from the QE website.
Now TDDFPT with tqr=.true. is working (there were missing
initializations - added a call to generate_qpointlist).
Also added the example "Benzene-Rspace" which benchmarks the use
of TDDFPT with USPP and tqr=.true.
variables "auto_rs" (and "real_space_debug") deleted. TDDFPT still reads
"tqr" and "real_space" from input (TODO: read them from data file instead).
"make.depend" updated, TDDFPT no longer depends upon iotk
uneeded relinking; the mysterious "tldeps" machinery modified accordingly;
added explicit dependencies to GWW targets to prevent (once again) problems
with make -j (seems to work now). make.depend updated (once again).
reorganized do loops in k1d_term_gamma functions
in h_psi vexx is skipped for TDDFPT using Gamma
k2d_term_gamma function became k2d_vexx_term_gamma calculates k2d
and vexx terms on the same cycle of the loop
impossible clashes with LIBS as defined by the OS or as used by the configure's
of external libraries (e.g. FoX, for which one such problem has been reported)
Since github and gitlab just distribute a snapshot of the git repository,
these files must be in the repository as well. NOTA BENE:
All changes MUST GO TO *.tex or *.def FILES, NOT to these files!
Also note that the "make doc" machinery produces also *.xml files and
latex2html converted html versions of latex files. I don't think they belong
to the repository (latex files should maybe be replaced by md files)
Makefiles modified accordingly.
I am not at all happy about this "solution": unneeded dependencies should be
avoided, but this would need to change the way things are deallocated at the
end of a run (clean_pw does too many things at the same time)
file exx_band.f90; make.depend updated accordingly. Module exx now needs
modules exx_base and exx_band. Next: all general variables and routines
moved to exx_base.
k+q grid, symmetry, treatment of limit q => 0, moved to exx_base.f90.
Everything exactly as before, but beware the following changes:
- exx_reinit modified. moved to lr_exx_reinit in TDDFPT/src/lr_exx_kernel.f90
- exx_grid_reinit replaced by modified exx_grid_init and exx_gvec_reinit
after the proliferarion of modules and libraries, I have collected into a
single variable BASEMOD_FLAGS, defined in make.inc, the list of directories
for modules, to be included by all codes. IMPORTANT NOTICE: re-run "configure",
the new Makefiles work in conjunction with the new make.inc
Iurii Timrov