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)
Explaintion:
The Wigner-Seitz construction in EPW was done by constructing a cell
centred unit cell. This is fine for electronic properties (this is what is done in wannier90).
However for phonon or electron-phonon properties, one can have issues when the cell
is tilded for example.
The proper way is to construct a set of WS vectors centred on pairs of atoms (phonons)
or atoms (el-ph).
In the matdyn code, a FT grid is constructed with weigths centred on pairs of atoms
and zeros everywhere else.
EPW now reproduced exactly the results of matdyn for the interpolated phonons at a
lower computation cost. Indeed we minimize the number of zeros by keeping the union
of values between all the cells.
In both cases this is very fast anyway but is important for el-ph properties.
A Wigner module was created to deal with this.
In addition, the subroutine cdiagh2 from PHonon/PH/rigid.f90 has been made public to
avoid code duplication in EPW
functions
in case the starting computation has been done twfcollect=.true.
run_nscf saves the wave functions in tmp_dir_phq and not in tmp_dir.
We have to find a way to have them in the same place in both cases.
Not now because release is tomorrow (29 june 2018).
Dirty fix if open_buffer fails in tmp_dir go back to tmp_dir_phq and try
again.
containing Eliashberg functions to allow plotting with gnuplot for each mode
separately. Contributed by Mitsuaki Kawamura. Note: uses a fixed format with
a lot of fields (1000) per line.
versions deleted: "fft_qgradient" and "fft_qgraddot". These are the versions
of fft_gradient_r2r and fft_graddot for complex arrays with exp(iqr) behavior,
fr usage in the phonon code (gradient of Delta rho at finite q). Note that in
phonon, indices of drho_gradient have been reversed as well in vdW-DF routines,
and that the call to dgradcorr has been changed (dfftp is passed as argument)
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
three types of calls are possibles : 'Rho', 'Wave', 'tgWave'
In order to enable an fft-type for a given grid the corresponding clock_labels must be set.
One gives a name to desc%rho_clock_lable for 'Rho' type fft and a name to
desc%wave_clock_lable for 'Wave' and 'tgWave' types. Whether tg is
possible depends of the already defined value of desc%have_task_groups variable (mispell to be corrected soon).
definining
dffts%rho_clock_label='ffts', dffts%wave_clock_label='fftw',
dfftp%rho_clock_label='fft', dfftt%rho_clock_label='fftc' and
dfftt%wave_clock_label='fftcw'
and changing
'Dense'->'Rho', 'Smooth'->'Rho', 'Custom'->'Rho', 'CustomWave'->'Wave'
the same clock names and the same overall behavior as with the old interface is obtained.
Paolo Giannozzi