GitLab

...also in this commit: global/constants.f -> global/constants.f90

Also in this commit: Removal of mpi/mpi_bc_pot.F90 as it is replaced by mpi/mpi_bc_potden.F90

-removing of variable icorr, use of member-functions instead
-removal of icorrkeys module
-removal of hybridmix module
-cleanup at several places

(The bugs were somehow introduced due to the inclusion of the hybrid code.)

At the moment this does not seem to be important as the final result
of vgen seems to be originating from irank 0 only. However, valgrind
complained that some jump in vgen->vmts->ingr (line 191) is undefined
because an initialization is missing for all iranks != 0.

Bugfixes, put swapped some variables between hybrid/hybdat datatype, moved files from xc-pot to hybrid

- do not use qfix file anymore
- do not run qfix if it is not specified in inp.xml
Fixes #96

...still very buggy.

Note: At the moment the distance in the info mode is off by one iteration.

Also in this commit: Added version info to cdn.hdf and pot.hdf

So far this is only tested for simple systems.

Like the cdn.hdf file the usage of pot.hdf is also enables with the -hdf_cdn
command line switch.

Also in this commit: Fixed a few problems due to the last
commit introducing init/checks.F90. There are still problems
remaining. The code does not compile at the moment.

Note: This functionality is not yet feature complete and
only basic usage has been tested. The cdn.hdf file will still
change.

This is to make it usable for situations where ufft is not
the step function. Christian has such situations.

Also corrected the documentation in convol.

The numbering scheme of the old densities changed. It now represents the
last two digits of the overall iteration. Not just of the iteration
of the current run.

The interface is by far not yet complete. Up to now the charge
density I/O operations in main/vgen.F90 are wrapped.

removed: weight, natd, nkpts,nkptd

The error was due to arrays being larger than the actually used part
in combination with fortran array operations.

Based on v0.26 hybrid branch