GitLab

Updated version to 5.0.0

See merge request west-devel/West!61

Compute dipole matrix

See merge request west-devel/West!59

Upgrade to QE 7.0

Closes #4

See merge request west-devel/West!57

* Aligned makefiles with QE 7.0
* Cleaned up obsotele and non-standard Fortran code to reduce
  compiler warnings
* Removed unused code
* Updated changelog

Last commit that works with QE 6.8.

Now there should be only one suffix for binary files.

Add band and spin parallelization to wstat and wfreq

See merge request west-devel/West!56

Add block distribution to idistribute

See merge request west-devel/West!58

Now idistribute has the block distribution used in QE for pool parallelization.

* Improved performance of large scale runs.
* Fixed a number of I/O errors and potential integer overflows.
* Cleaned up unused variables and module imports.

Update CI

See merge request west-devel/West!52

* Compile the code with `make -j8`.
* Add [needs](https://docs.gitlab.com/ee/ci/yaml/#needs) to run jobs
  in multiple stages concurrently.

* test006: PBE0, Gamma only
* test007: PBE0, 2 k-points

Generate make.depend files

See merge request west-devel/West!53

The repo no longer keeps the `make.depend` files. Instead, they are
generated when `make conf` is executed. After making changes to the
source code, run `make depend` to refresh the dependencies. If needed,
Run `make undepend` to delete the `make.conf` files.

Update to QE 6.8

See merge request west-devel/West!51

Small I/O fixes

See merge request west-devel/West!55

The two suffixes were used inconsistently in the code. Only .dat should
be used going forward.

This is a temporary solution to get rid of countless lines like
"File ./silane.wfreq.restart/zmat_iks00001_iv00003_I000000.raw
deleted, as requested" from the output.

Proposed change using SIZEOF

See merge request west-devel/West!54

* Reworked I/O. QE removed iotk and find_free_unit. In WEST, the former was
  replaced by JSON and Fortran I/O, while the latter by Fortran 2008 newunit.
* Activated support for the ELPA eigensolver, which was not compatible with
  QE 6.1.
* Updated module names to align with QE. Notably, XC functionality is now in
  the XClib library.
* Updated module dependency for parallel build.
* Updated GitLab CI to use QE 6.8. Updated test references accordingly.
* Todo: Update build instructions in the Doc folder.

Even if `o_restart_time` < 0.

MPI optimization for band groups

See merge request west-devel/West!47

Initialize pot3D in calc_corr

See merge request west-devel/West!49

Fix a typo in test004

See merge request west-devel/West!48

When not restarting, technically pot3D can be taken from solve_gfreq
or solve_wfreq. But in general I think calc_corr, called by solve_qp,
should initialize pot3D anyway. This fixes the "XwgQ" mode of wfreq,
i.e., computing Q from completed W and G.