1) Merge variable b_pol with ipol
2) Replace the pseudo Fe.lda-sg15.UPF by Fe.lda-pseudoDojo.UPF because
the former has some issues (negative peaks in magnetic spectra)
The following items are implemented:
1) Optimal Wigner-Seitz construction. See Appendix A of arXiv [link_to_be_added] and in particular Eq. A3.
In particular the dimension of the Wigner-Seitz weights for the electron-phonon grid is reduced (ndegen_g).
2) Addition of a new way to construct the fine interpolation k-point grid based on the fstick window.
At no point one need the entire homogeneous grids, thus prevening memory issues.
The new subroutine is called loadkmesh_fst and can be called using the input variable etf_mem == 3
since it reduce the memory needed in case of ultra dense fine grids (e.g. 1000^3 grids).
Note 1: the fine grid is also computed on the fly and never fully stored in memory, see the xqf_otf subroutine.
Note 2: the kpoint_grid_fst routine is parallelized compared with kpoint_grid_epw which is not.
3) Addition of mode-resolved scattering rate which can be triggered by using iverbosity == 3
See io_transport.f90
4) Additon of quadrupole tensor while doing the interpolation. The quadrupole tensor has to be provided by the
user via a file named "quadrupole.fmt" for the moment as QE cannot compute quadrupole.
See rigid_epw.f90 routine.
Fitting can be used to approximate the quadrupoles, see ArXiv [link_to_be_added] Eq. 40 and Fig. 23.
5) Addition of Hall mobility and Hall factor.
See transport_iter.f90 and bfield.90
New input variables: bfieldx, bfieldy, bfieldz in Tesla
6) Addition of 2D treatment following Sohier's method. See system_2d input variable.
All additions should be fine and correct but are not yet extensively tested.
Note: 2D should not yet be considered officially supported and there are no 2D tests. Still in developement.
In this commit, the entire Quantum Espresso environment is updated so
that "make all" succeeds and produces functional codes. The resulting
codes were tested with the test-suite and all related tests passed. In
addition, I did some more extensive testing with van der Waals systems,
using the option "verbosity = 'high'" so that the non-local corr. energy
is written out explicitly; in all cases, results were identical to
qe-6.4.1 (also tested in parallel).
Overall, I updated 21 Fortran source files, mostly related to the
handling of the kernel file name(s). Modules/xc_rVV10.f90 saw more
substantial changes and now also computes the kernel on the fly. The
two routines PW/src/generate_rVV10_kernel_table.f90 and
PW/src/generate_vdW_kernel_table.f90 are now removed.
In addition, I updated the developer manual and the PW user guide. I
edited two Makefiles and ran "make depend", resulting in 6 changed
make.depend files. I updated 5 scripts and one README file, mostly
related to examples.
Finally, some of the reference files in the test suite and in some
examples had a rather old format and a "diff" after running those cases
shows unnecessarily many differences. I thus created new reference data
for the vdW cases in the test suite (running "make create-reference-pw")
and I updated the PHonon/examples/example16 and
PW/examples/vdwDF_example references (23 files updated, 11 files
deleted, and 6 files added; the file and directory structure of the
delta-scf calculations needed some more substantial updating). I also
updated PP/examples/ACF_example/reference_vdw-df-cx/atoms.out.
At this point I will do some final testing and cleaning-up of the code.
The next commit fill be the final commit.
Lines like the following, present in old PPs:
'PZ'
read with "read(5,'(a)') dft" yield dft equal to 'PZ' instead of PZ
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7906 c92efa57-630b-4861-b058-cf58834340f0
All tests and examples should automatically download them if needed. There
are still a few PPs that cannot be found in the web site, notably PAWsets
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7430 c92efa57-630b-4861-b058-cf58834340f0
images in a cluster calculation. Still to be tested in parallel, it
has been tested for Gamma vs 0 0 0 and for nspin=1 and 2. Forces seem
to be ok. In the few cases considere there is no significant increase
of workload with respect to the periodic calculation.
plot_io.f90 moved from PP to flib because it may be needed
in PW/martyna_tuckeman.f90 for debugging and in this way circular
references are avoided. It only USE low-level modules like io_global,
kinds, and constants so it should be ok.
Module ws_base.f90 added in Modules. It deals with basic operations
associated to Wigner-Seitz cell. The implementation should be general;
it has been tested for SC and FCC only.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5911 c92efa57-630b-4861-b058-cf58834340f0
Paolo Giannozzi