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quantum-espresso/test-suite/pw_vdw
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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
..
benchmark.out.git.inp=vdw-d2.in Calculate vdW kernel on the fly: fourth commit 2019-09-23 14:50:52 -04:00
benchmark.out.git.inp=vdw-d3.in Calculate vdW kernel on the fly: fourth commit 2019-09-23 14:50:52 -04:00
benchmark.out.git.inp=vdw-ts.in Reference to SVN in the names of test-suite benchmark files and in the 2018-07-18 15:15:46 +02:00
benchmark.out.git.inp=vdw1.in Calculate vdW kernel on the fly: fourth commit 2019-09-23 14:50:52 -04:00
benchmark.out.git.inp=vdw2.in Calculate vdW kernel on the fly: fourth commit 2019-09-23 14:50:52 -04:00
benchmark.out.git.inp=vdw3.in Calculate vdW kernel on the fly: fourth commit 2019-09-23 14:50:52 -04:00
benchmark.out.git.inp=vdw5.in Calculate vdW kernel on the fly: fourth commit 2019-09-23 14:50:52 -04:00
benchmark.out.git.inp=vdw6.in Calculate vdW kernel on the fly: fourth commit 2019-09-23 14:50:52 -04:00
benchmark.out.git.inp=xdm.in Change of format in print + no space after "P=" in benchmark => 2019-07-10 22:51:24 +02:00
vdw-d2.in DFT-D3 wasn't working with NEB due to missing deallocation. Cleanup: api.f90 2018-05-09 12:40:22 +02:00
vdw-d3.in DFT-D3 wasn't working with NEB due to missing deallocation. Cleanup: api.f90 2018-05-09 12:40:22 +02:00
vdw-ts.in Initial commit test-suite based on TESTCODE, v0.9.6. Pre-computed reference benchmarks, revision 11920. 2015-12-26 19:40:22 +00:00
vdw1.in Initial commit test-suite based on TESTCODE, v0.9.6. Pre-computed reference benchmarks, revision 11920. 2015-12-26 19:40:22 +00:00
vdw2.in Initial commit test-suite based on TESTCODE, v0.9.6. Pre-computed reference benchmarks, revision 11920. 2015-12-26 19:40:22 +00:00
vdw3.in Minor updates to documentation, tests, make.depend. Not-so-minor correction 2018-04-18 18:42:15 +02:00
vdw4.in Slight change to vdw4.in test (remove randomization of initial wavefunctions) 2017-10-05 07:40:42 +00:00
vdw5.in Initial commit test-suite based on TESTCODE, v0.9.6. Pre-computed reference benchmarks, revision 11920. 2015-12-26 19:40:22 +00:00
vdw6.in Initial commit test-suite based on TESTCODE, v0.9.6. Pre-computed reference benchmarks, revision 11920. 2015-12-26 19:40:22 +00:00
xdm.in xdm test merged with other vdw-related tests 2018-05-09 18:31:07 +02:00