Module input_parameters should be used ONLY to read input variables.
Once variables are read, they must be copied into QE modules and
input_parameters should be no longer used. Morever, input_parameters
is initialized ONLY when input is read, NOT when the data file is read.
1) Bugfix in turboEELS+USPP due to recent changes
(fix by Oleksandr Motornyi and Iurii Timrov)
2) Homogenization of names of subroutines
3) Update of the example 17 for turboEELS+USPP+SOC which
was wrong due to the bug mentioned above.
turboEELS to USPP+SOC:
1) Minor changes here and there
2) Added example 17 testing the implementation of turboEELS+USPP+SOC
3) Modified Makefiles to remove dependencies of TDDFPT on PH routines
(it was mistakenly introduced recently)
4) Removed the routine dveqpsi_us_only.f90 because it is not used
anywhere (it is an analogue of lr_addus_dvpsi.f90)
In the HP code added a check on the variable perturb_only_atom
(only Hubbard atoms are allowed to be perturbed)
must be called ONLY of set_mpi_comm_4_solvers has been previously called
or else there will be a crash at the end. Also, unrelated: executable
flag removed from many files (they are "644" instead of "755")
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)
Paolo Giannozzi