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quantum-espresso/PP/examples/ACF_example
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T. Thonhauser 7ae21fc668 Calculate vdW kernel on the fly: fourth commit 
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.
 		2019-09-23 14:50:52 -04:00
..
reference_pbe Out-of-bound error when converting (tot,magn) to (up,down) rho. 2019-06-07 14:47:21 +00:00
reference_vdw-df-cx Calculate vdW kernel on the fly: fourth commit 2019-09-23 14:50:52 -04:00
README Out-of-bound error when converting (tot,magn) to (up,down) rho. 2019-06-07 14:47:21 +00:00
run_example Out-of-bound error when converting (tot,magn) to (up,down) rho. 2019-06-07 14:47:21 +00:00

README 

This example tests the ppacf.x utility:
    Y. Jiao, E. Schr\"oder, and P. Hyldgaard, Phys. Rev. B 97, 085115 (2018);
    Y. Jiao, E. Schr\"oder, P. Hyldgaard, J. Chem. Phys. 148, 194115 (2018).   
for two different funztionals, PBE and VDW-DF-CX.
Requires the pseudopotential C_ONCV_PBE-1.0.upf in the default directory