mirror of https://gitlab.com/QEF/q-e.git
7ae21fc668
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. |
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| Au.pz-rrkjus_aewfc.UPF | ||
| C.UPF | ||
| C_3.98148.UPF | ||
| HUSPBE.RRKJ3 | ||
| H_US.van | ||
| O_US.van | ||
| Rh.pbe-rrkjus_lb.UPF | ||
| Rhs.pbe-rrkjus_lb.UPF | ||
| Si.bhs | ||
| Si_r.upf | ||
| clean_ps | ||
| pb_s.UPF | ||